CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193337 (106687)

Formula C₁₅H₈O₆

MW 284.22

InChIKey GGSQXOTXZDXTIS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.8

logP 2.8092

PSA 104.04

MR 75.831

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.63276

PM7_Total_Energy_ev -3719.97965

PM7_Electronic_Energy_ev -23439.81735

PM7_Dipole_Debye 7.91343

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -1.783

PM7_COSMO_Area_square_ang 266.84

PM7_COSMO_Volue_cubic_ang 288.91

PM7_Electron_Affinity_ev 1.783

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 7.081

PM7_Global_Hardness_ev 3.5405

PM7_Global_Softness_ev 0.2824459822059031

PM7_Chemical_Potential_ev -5.3235

PM7_Electronigativity_ev 5.3235

PM7_Back_Donation_Energy_ev -0.885125

PM7_Electrophilicity_ev 4.002210457562491

OPENEYE_Name 4,5,15-trihydroxy-8,14-dioxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,9,12,15-heptaen-11-one

SMILES c1c2c(cc(c1O)O)oc3cc(=O)cc4c3c2cc(o4)O

Canonical_SMILES Oc1oc2cc(=O)cc3c2c(c1)c1cc(O)c(cc1o3)O

InChI 1/C15H8O6/c16-6-1-12-15-8(4-14(19)21-13(15)2-6)7-3-9(17)10(18)5-11(7)20-12/h1-5,17-19H

InChI_3D 1S/C15H8O6/c16-6-1-12-15-8(4-14(19)21-13(15)2-6)7-3-9(17)10(18)5-11(7)20-12/h1-5,17-19H

AuxInfo 1/0/N:8,9,1,7,2,15,3,10,5,6,4,12,13,14,11,16,19,20,21,17,18/rA:29nCCCCCCCCCCCCCCCOOOOOOHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;;s3s7;d10;d8s11;d9s11;d7;s8s9;d15;s4s12;s13s14;s5;s6;s14;s1;s2;s7;s8;s9;s19;s20;s21;/rC:.8727,1.5179,0;.8749,-.5054,0;1.7483,1.0172,0;1.7493,.005,0;.0014,1.0126,0;;2.604,2.5267,0;4.3788,-.4915,0;5.2458,1.0402,0;2.6179,1.524,0;3.4933,1.0293,0;3.4985,.0102,0;4.3547,1.5371,0;3.473,3.0368,0;5.2552,.0208,0;6.1249,-.4729,0;2.6248,-.4979,0;4.3484,2.5419,0;-.8648,1.5124,0;-.8664,-.4993,0;3.4649,4.0368,0;.8712,2.0179,0;.876,-1.0054,0;2.1684,2.7721,0;4.3815,-.9915,0;5.6758,1.2954,0;-1.2977,1.2622,0;-.8668,-.9993,0;3.0298,4.2832,0;

Duplicates ChEBI193337

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193337.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193337.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193337.sdf

Formula	C₁₅H₈O₆
MW	284.22
InChIKey	GGSQXOTXZDXTIS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.8
logP	2.8092
PSA	104.04
MR	75.831
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.63276
PM7_Total_Energy_ev	-3719.97965
PM7_Electronic_Energy_ev	-23439.81735
PM7_Dipole_Debye	7.91343
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-1.783
PM7_COSMO_Area_square_ang	266.84
PM7_COSMO_Volue_cubic_ang	288.91
PM7_Electron_Affinity_ev	1.783
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	7.081
PM7_Global_Hardness_ev	3.5405
PM7_Global_Softness_ev	0.2824459822059031
PM7_Chemical_Potential_ev	-5.3235
PM7_Electronigativity_ev	5.3235
PM7_Back_Donation_Energy_ev	-0.885125
PM7_Electrophilicity_ev	4.002210457562491
OPENEYE_Name	4,5,15-trihydroxy-8,14-dioxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,9,12,15-heptaen-11-one
SMILES	c1c2c(cc(c1O)O)oc3cc(=O)cc4c3c2cc(o4)O
Canonical_SMILES	Oc1oc2cc(=O)cc3c2c(c1)c1cc(O)c(cc1o3)O
InChI	1/C15H8O6/c16-6-1-12-15-8(4-14(19)21-13(15)2-6)7-3-9(17)10(18)5-11(7)20-12/h1-5,17-19H
InChI_3D	1S/C15H8O6/c16-6-1-12-15-8(4-14(19)21-13(15)2-6)7-3-9(17)10(18)5-11(7)20-12/h1-5,17-19H
AuxInfo	1/0/N:8,9,1,7,2,15,3,10,5,6,4,12,13,14,11,16,19,20,21,17,18/rA:29nCCCCCCCCCCCCCCCOOOOOOHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;;s3s7;d10;d8s11;d9s11;d7;s8s9;d15;s4s12;s13s14;s5;s6;s14;s1;s2;s7;s8;s9;s19;s20;s21;/rC:.8727,1.5179,0;.8749,-.5054,0;1.7483,1.0172,0;1.7493,.005,0;.0014,1.0126,0;;2.604,2.5267,0;4.3788,-.4915,0;5.2458,1.0402,0;2.6179,1.524,0;3.4933,1.0293,0;3.4985,.0102,0;4.3547,1.5371,0;3.473,3.0368,0;5.2552,.0208,0;6.1249,-.4729,0;2.6248,-.4979,0;4.3484,2.5419,0;-.8648,1.5124,0;-.8664,-.4993,0;3.4649,4.0368,0;.8712,2.0179,0;.876,-1.0054,0;2.1684,2.7721,0;4.3815,-.9915,0;5.6758,1.2954,0;-1.2977,1.2622,0;-.8668,-.9993,0;3.0298,4.2832,0;
Duplicates	ChEBI193337
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193337.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193337.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193337.sdf