CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30778 (8935)

Formula C₇H₆O₅

MW 170.12

InChIKey LNTHITQWFMADLM-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.24

logP 0.5016

PSA 97.99

MR 39.4703

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.43773

PM7_Total_Energy_ev -2417.21061

PM7_Electronic_Energy_ev -11232.84406

PM7_Dipole_Debye 1.04677

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.362

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 178

PM7_COSMO_Volue_cubic_ang 175.99

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 9.362

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -5.193

PM7_Electronigativity_ev 5.193

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 3.234258695130727

OPENEYE_Name 3,4,5-trihydroxybenzoic acid

SMILES c1c(cc(c(c1O)O)O)C(=O)O

Canonical_SMILES OC(=O)c1cc(O)c(c(c1)O)O

InChI 1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/f/h11H

InChI_3D 1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,10,11,8,12/E:(1,2)(4,5)(8,9)(11,12)/F:1,2,3,4,5,6,7,9,10,11,12,8/E:(1,2)(4,5)(8,9)/rA:18nCCCCCCCOOOOOHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;d7;s4;s5;s6;s7;s1;s2;s9;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-.866,-1.5,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;.866,-2,0;

Duplicates ChEBI30778

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30778.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30778.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30778.sdf

Formula	C₇H₆O₅
MW	170.12
InChIKey	LNTHITQWFMADLM-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.24
logP	0.5016
PSA	97.99
MR	39.4703
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.43773
PM7_Total_Energy_ev	-2417.21061
PM7_Electronic_Energy_ev	-11232.84406
PM7_Dipole_Debye	1.04677
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.362
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	178
PM7_COSMO_Volue_cubic_ang	175.99
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	9.362
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-5.193
PM7_Electronigativity_ev	5.193
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	3.234258695130727
OPENEYE_Name	3,4,5-trihydroxybenzoic acid
SMILES	c1c(cc(c(c1O)O)O)C(=O)O
Canonical_SMILES	OC(=O)c1cc(O)c(c(c1)O)O
InChI	1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/f/h11H
InChI_3D	1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,10,11,8,12/E:(1,2)(4,5)(8,9)(11,12)/F:1,2,3,4,5,6,7,9,10,11,12,8/E:(1,2)(4,5)(8,9)/rA:18nCCCCCCCOOOOOHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;d7;s4;s5;s6;s7;s1;s2;s9;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-.866,-1.5,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;.866,-2,0;
Duplicates	ChEBI30778
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30778.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30778.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30778.sdf