CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02839 (3110)

Formula C₇H₆O₄

MW 154.12

InChIKey UIAFKZKHHVMJGS-KZFATGLANA-N

Entry_Date 2023-09-01

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 -0.47

logP 0.796

PSA 77.76

MR 37.4473

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.8225

PM7_Total_Energy_ev -2122.18382

PM7_Electronic_Energy_ev -9586.54969

PM7_Dipole_Debye 3.0866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.704

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 169.43

PM7_COSMO_Volue_cubic_ang 165.86

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 9.704

PM7_Energy_Gap_ev 9.038

PM7_Global_Hardness_ev 4.519

PM7_Global_Softness_ev 0.2212878955521133

PM7_Chemical_Potential_ev -5.185

PM7_Electronigativity_ev 5.185

PM7_Back_Donation_Energy_ev -1.12975

PM7_Electrophilicity_ev 2.974576786899757

OPENEYE_Name 2,4-dihydroxybenzoic acid

SMILES c1cc(cc(c1C(=O)O)O)O

Canonical_SMILES Oc1ccc(c(c1)O)C(=O)O

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

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

AuxInfo 1/1/N:2,1,3,5,4,6,7,9,10,8,11/E:(10,11)/F:2,1,3,5,4,6,7,9,10,11,8/rA:17nCCCCCCCOOOOHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;s5;s6;s7;s1;s2;s3;s9;s10;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-2.5995,1.4976,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;2.1662,.2456,0;-.433,3.2604,0;-3.0333,1.7463,0;

Duplicates DB02839

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02839.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02839.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02839.sdf

Formula	C₇H₆O₄
MW	154.12
InChIKey	UIAFKZKHHVMJGS-KZFATGLANA-N
Entry_Date	2023-09-01
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	-0.47
logP	0.796
PSA	77.76
MR	37.4473
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.8225
PM7_Total_Energy_ev	-2122.18382
PM7_Electronic_Energy_ev	-9586.54969
PM7_Dipole_Debye	3.0866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.704
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	169.43
PM7_COSMO_Volue_cubic_ang	165.86
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	9.704
PM7_Energy_Gap_ev	9.038
PM7_Global_Hardness_ev	4.519
PM7_Global_Softness_ev	0.2212878955521133
PM7_Chemical_Potential_ev	-5.185
PM7_Electronigativity_ev	5.185
PM7_Back_Donation_Energy_ev	-1.12975
PM7_Electrophilicity_ev	2.974576786899757
OPENEYE_Name	2,4-dihydroxybenzoic acid
SMILES	c1cc(cc(c1C(=O)O)O)O
Canonical_SMILES	Oc1ccc(c(c1)O)C(=O)O
InChI	1/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)/f/h10H
InChI_3D	1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
AuxInfo	1/1/N:2,1,3,5,4,6,7,9,10,8,11/E:(10,11)/F:2,1,3,5,4,6,7,9,10,11,8/rA:17nCCCCCCCOOOOHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;s5;s6;s7;s1;s2;s3;s9;s10;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-2.5995,1.4976,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;2.1662,.2456,0;-.433,3.2604,0;-3.0333,1.7463,0;
Duplicates	DB02839
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02839.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02839.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02839.sdf