CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39912 (12830)

Formula C₇H₆O₄

MW 154.12

InChIKey UYEMGAFJOZZIFP-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP 0.796

PSA 77.76

MR 37.4473

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.03069

PM7_Total_Energy_ev -2122.19434

PM7_Electronic_Energy_ev -9498.78396

PM7_Dipole_Debye 2.74193

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.617

PM7_LUMO_Energy_ev -1.04

PM7_COSMO_Area_square_ang 170.04

PM7_COSMO_Volue_cubic_ang 166.45

PM7_Electron_Affinity_ev 1.04

PM7_Ionization_Energy_ev 9.617

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -5.3285

PM7_Electronigativity_ev 5.3285

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 3.3103546986125685

OPENEYE_Name 3,5-dihydroxybenzoic acid

SMILES c1c(cc(cc1O)O)C(=O)O

Canonical_SMILES Oc1cc(O)cc(c1)C(=O)O

InChI 1/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)/f/h10H

InChI_3D 1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,10,8,11/E:(1,2)(5,6)(8,9)(10,11)/F:1,2,3,4,5,6,7,9,10,11,8/E:(1,2)(5,6)(8,9)/rA:17nCCCCCCCOOOOHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;d7;s5;s6;s7;s1;s2;s3;s9;s10;s11;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-2.5995,.495,0;1.7328,-.0038,0;0,3.0104,0;-1.7313,-1.0038,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;-.433,3.2604,0;-2.164,-1.2544,0;

Duplicates ChEBI39912

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39912.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39912.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39912.sdf

Formula	C₇H₆O₄
MW	154.12
InChIKey	UYEMGAFJOZZIFP-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	0.796
PSA	77.76
MR	37.4473
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.03069
PM7_Total_Energy_ev	-2122.19434
PM7_Electronic_Energy_ev	-9498.78396
PM7_Dipole_Debye	2.74193
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.617
PM7_LUMO_Energy_ev	-1.04
PM7_COSMO_Area_square_ang	170.04
PM7_COSMO_Volue_cubic_ang	166.45
PM7_Electron_Affinity_ev	1.04
PM7_Ionization_Energy_ev	9.617
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-5.3285
PM7_Electronigativity_ev	5.3285
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	3.3103546986125685
OPENEYE_Name	3,5-dihydroxybenzoic acid
SMILES	c1c(cc(cc1O)O)C(=O)O
Canonical_SMILES	Oc1cc(O)cc(c1)C(=O)O
InChI	1/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)/f/h10H
InChI_3D	1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,10,8,11/E:(1,2)(5,6)(8,9)(10,11)/F:1,2,3,4,5,6,7,9,10,11,8/E:(1,2)(5,6)(8,9)/rA:17nCCCCCCCOOOOHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;d7;s5;s6;s7;s1;s2;s3;s9;s10;s11;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-2.5995,.495,0;1.7328,-.0038,0;0,3.0104,0;-1.7313,-1.0038,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;-.433,3.2604,0;-2.164,-1.2544,0;
Duplicates	ChEBI39912
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39912.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39912.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39912.sdf