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3DMET: B04520
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| Entry |
B04520 |
| Name |
Fridamycin E |
| Formula |
C19H16O7 |
| Weight |
356.0896 |
| Canonical SMILES |
C[C@](O)(CC(=O)O)Cc1ccc2C(=O)c3c(O)cccc3C(=O)c2c1O |
| InChI |
1/C19H16O7/c1-19(26,8-13(21)22)7-9-5-6-11-15(16(9)23)18(25)10-3-2-4-12(20)14(10)17(11)24/h2-6,20,23,26H,7-8H2,1H3,(H,21,22)/t19-/m1/s1 |
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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 |
356.3299911
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| LogP(o/w) |
2.029
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| SlogP |
1.64137
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| LogS |
-3.19856
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| SMR |
8.96592
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| TPSA (A2) |
132.13
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| Number of rings |
3
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| Number of atoms |
42
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| Chiral atoms |
1
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| H-bond acceptor |
7
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| H-bond donor |
5
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
12
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| Heavy atoms |
26
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| Number of bonds |
44
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| Single bonds |
29
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| Rotatable single bonds |
4
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| Double bonds |
3
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| Triple bonds |
0
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| Aromatic bonds |
12
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| Volume (A3) |
306
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| ASA (A2) |
540.5432536
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| VSA (A2) |
331.4063551
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| Density |
1.164477096
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| Diameter |
12
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| Dipole (debye) |
0.2403611567
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| Globularity |
0.04490389688
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| Potential energy (kcal/mol) |
43.38132719
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| angle bend energy |
10.46325703
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| electrostatic energy |
-43.88931382
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| non-bond energy |
22.59372536
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| out-of-plane energy |
0.09434487248
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| solvation energy |
-14.49184802
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| bond stretch-bend energy |
1.891565102
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| torsion energy |
3.230609918
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| Van del Waals energy |
66.48303918
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Three-dimensionalizing operation
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| converted by |
CORINA
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| confirmed by |
InChI
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| judged as |
Completely same chiraliry
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