CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02130 (2389)

Formula C₈H₇O₄

MW 167.14

InChIKey WKOLLVMJNQIZCI-NECGXGTRNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.099

PSA 66.76

MR 41.9163

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.84851

PM7_Total_Energy_ev -2259.54716

PM7_Electronic_Energy_ev -10734.23285

PM7_Dipole_Debye 12.08361

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.948

PM7_LUMO_Energy_ev 3.323

PM7_COSMO_Area_square_ang 187.78

PM7_COSMO_Volue_cubic_ang 186.55

PM7_Electron_Affinity_ev -3.323

PM7_Ionization_Energy_ev 4.948

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -0.8125

PM7_Electronigativity_ev 0.8125

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 0.07981577197436827

OPENEYE_Name 4-hydroxy-3-methoxy-benzoate

SMILES c1cc(c(cc1C(=O)[O-])OC)O

Canonical_SMILES COc1cc(ccc1O)C(=O)O

InChI 1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1/fC8H7O4/q-1

InChI_3D 1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,11,9,10,12/E:(10,11)/F:m/E:m/rA:19nCCCCCCCCO-OOOHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s7;d7;s5;s6s8;s1;s2;s3;s8;s8;s8;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;.866,3.5104,0;2.5995,.495,0;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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;

Duplicates DB02130

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02130.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02130.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02130.sdf

Formula	C₈H₇O₄
MW	167.14
InChIKey	WKOLLVMJNQIZCI-NECGXGTRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.099
PSA	66.76
MR	41.9163
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.84851
PM7_Total_Energy_ev	-2259.54716
PM7_Electronic_Energy_ev	-10734.23285
PM7_Dipole_Debye	12.08361
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.948
PM7_LUMO_Energy_ev	3.323
PM7_COSMO_Area_square_ang	187.78
PM7_COSMO_Volue_cubic_ang	186.55
PM7_Electron_Affinity_ev	-3.323
PM7_Ionization_Energy_ev	4.948
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-0.8125
PM7_Electronigativity_ev	0.8125
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	0.07981577197436827
OPENEYE_Name	4-hydroxy-3-methoxy-benzoate
SMILES	c1cc(c(cc1C(=O)[O-])OC)O
Canonical_SMILES	COc1cc(ccc1O)C(=O)O
InChI	1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1/fC8H7O4/q-1
InChI_3D	1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,11,9,10,12/E:(10,11)/F:m/E:m/rA:19nCCCCCCCCO-OOOHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s7;d7;s5;s6s8;s1;s2;s3;s8;s8;s8;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;.866,3.5104,0;2.5995,.495,0;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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;
Duplicates	DB02130
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02130.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02130.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02130.sdf