CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02795 (3064)

Formula C₈H₈O₃

MW 152.15

InChIKey ZEYHEAKUIGZSGI-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 1.3934

PSA 46.53

MR 39.8933

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.81399

PM7_Total_Energy_ev -1976.38614

PM7_Electronic_Energy_ev -9259.48388

PM7_Dipole_Debye 2.78187

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev -0.536

PM7_COSMO_Area_square_ang 180.62

PM7_COSMO_Volue_cubic_ang 177.82

PM7_Electron_Affinity_ev 0.536

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 8.999

PM7_Global_Hardness_ev 4.4995

PM7_Global_Softness_ev 0.222246916324036

PM7_Chemical_Potential_ev -5.0355

PM7_Electronigativity_ev 5.0355

PM7_Back_Donation_Energy_ev -1.124875

PM7_Electrophilicity_ev 2.8176753250361153

OPENEYE_Name 4-methoxybenzoic acid

SMILES c1cc(ccc1C(=O)O)OC

Canonical_SMILES COc1ccc(cc1)C(=O)O

InChI 1/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,9,10,11/E:(2,3)(4,5)(9,10)/F:8,1,2,3,4,5,6,7,10,9,11/E:(2,3)(4,5)/rA:19nCCCCCCCCOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;d7;s7;s6s8;s1;s2;s3;s4;s8;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,3.5104,0;-.866,-1.5,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.866,-2,0;

Duplicates DB02795

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02795.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02795.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02795.sdf

Formula	C₈H₈O₃
MW	152.15
InChIKey	ZEYHEAKUIGZSGI-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	1.3934
PSA	46.53
MR	39.8933
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.81399
PM7_Total_Energy_ev	-1976.38614
PM7_Electronic_Energy_ev	-9259.48388
PM7_Dipole_Debye	2.78187
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	-0.536
PM7_COSMO_Area_square_ang	180.62
PM7_COSMO_Volue_cubic_ang	177.82
PM7_Electron_Affinity_ev	0.536
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	8.999
PM7_Global_Hardness_ev	4.4995
PM7_Global_Softness_ev	0.222246916324036
PM7_Chemical_Potential_ev	-5.0355
PM7_Electronigativity_ev	5.0355
PM7_Back_Donation_Energy_ev	-1.124875
PM7_Electrophilicity_ev	2.8176753250361153
OPENEYE_Name	4-methoxybenzoic acid
SMILES	c1cc(ccc1C(=O)O)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)O
InChI	1/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,9,10,11/E:(2,3)(4,5)(9,10)/F:8,1,2,3,4,5,6,7,10,9,11/E:(2,3)(4,5)/rA:19nCCCCCCCCOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;d7;s7;s6s8;s1;s2;s3;s4;s8;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,3.5104,0;-.866,-1.5,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.866,-2,0;
Duplicates	DB02795
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02795.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02795.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02795.sdf