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3DMET: B01003
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| Entry |
B01003 |
| Name |
4-Hydroxy-6-methylpretetramide |
| Formula |
C20H15NO7 |
| Weight |
381.0849 |
| Canonical SMILES |
Cc1c2cccc(O)c2c(O)c3c(O)c4c(O)c(C(=O)N)c(O)c(O)c4cc13 |
| InChI |
1/C20H15NO7/c1-6-7-3-2-4-10(22)11(7)16(24)12-8(6)5-9-13(17(12)25)18(26)14(20(21)28)19(27)15(9)23/h2-5,22-27H,1H3,(H2,21,28) |
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2D and 3D structures/descriptors
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
0
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| Weight |
381.3399907
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| LogP(o/w) |
2.978
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| SlogP |
2.78712
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| LogS |
-5.57286
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| SMR |
10.22037
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| TPSA (A2) |
164.47
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| Number of rings |
4
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| Number of atoms |
43
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| Chiral atoms |
0
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| H-bond acceptor |
7
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| H-bond donor |
7
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
18
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| Heavy atoms |
28
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| Number of bonds |
46
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| Single bonds |
24
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| Rotatable single bonds |
1
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
21
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| Volume (A3) |
318.5
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| ASA (A2) |
546.5616175
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| VSA (A2) |
334.4029097
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| Density |
1.197299815
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| Diameter |
11
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| Dipole (debye) |
0.583725842
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| Globularity |
0.01498849444
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| Potential energy (kcal/mol) |
107.8066073
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| angle bend energy |
14.73416715
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| electrostatic energy |
-28.72125768
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| non-bond energy |
58.89681265
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| out-of-plane energy |
0.06680091658
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| solvation energy |
-32.24649995
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| bond stretch-bend energy |
4.528527658
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| torsion energy |
18.0865267
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| Van del Waals energy |
87.61807033
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| judged as |
Completely same chiraliry
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