CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11268 (9085)

Formula C₇H₆O₃

MW 138.12

InChIKey IBGBGRVKPALMCQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 0.9103

PSA 57.53

MR 35.8755

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.13706

PM7_Total_Energy_ev -1825.96629

PM7_Electronic_Energy_ev -7941.76585

PM7_Dipole_Debye 1.45429

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 161.62

PM7_COSMO_Volue_cubic_ang 156.58

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 3.097572931611669

OPENEYE_Name 3,4-dihydroxybenzaldehyde

SMILES c1cc(c(cc1C=O)O)O

Canonical_SMILES O=Cc1ccc(c(c1)O)O

InChI 1/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H

InChI_3D 1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H

AuxInfo 1/0/N:1,2,3,7,4,5,6,8,9,10/rA:16nCCCCCCCOOOHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;d7;s5;s6;s1;s2;s3;s7;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates DB11268

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11268.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11268.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11268.sdf

Formula	C₇H₆O₃
MW	138.12
InChIKey	IBGBGRVKPALMCQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	0.9103
PSA	57.53
MR	35.8755
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.13706
PM7_Total_Energy_ev	-1825.96629
PM7_Electronic_Energy_ev	-7941.76585
PM7_Dipole_Debye	1.45429
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	161.62
PM7_COSMO_Volue_cubic_ang	156.58
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	3.097572931611669
OPENEYE_Name	3,4-dihydroxybenzaldehyde
SMILES	c1cc(c(cc1C=O)O)O
Canonical_SMILES	O=Cc1ccc(c(c1)O)O
InChI	1/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
InChI_3D	1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
AuxInfo	1/0/N:1,2,3,7,4,5,6,8,9,10/rA:16nCCCCCCCOOOHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;d7;s5;s6;s1;s2;s3;s7;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	DB11268
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11268.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11268.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11268.sdf