CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08711 (8335)

Formula C₉H₁₀O₄

MW 182.18

InChIKey BVWTXUYLKBHMOX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 1.1874

PSA 55.76

MR 46.2365

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.88577

PM7_Total_Energy_ev -2421.04716

PM7_Electronic_Energy_ev -12538.19639

PM7_Dipole_Debye 1.6735

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.963

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 209.68

PM7_COSMO_Volue_cubic_ang 209.01

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 8.963

PM7_Energy_Gap_ev 8.358

PM7_Global_Hardness_ev 4.179

PM7_Global_Softness_ev 0.23929169657812874

PM7_Chemical_Potential_ev -4.784

PM7_Electronigativity_ev 4.784

PM7_Back_Donation_Energy_ev -1.04475

PM7_Electrophilicity_ev 2.7382933716200046

OPENEYE_Name methyl 4-hydroxy-3-methoxy-benzoate

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

Canonical_SMILES COC(=O)c1ccc(c(c1)OC)O

InChI 1/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3

InChI_3D 1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,4,5,6,7,11,10,12,13/rA:23nCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;d7;s5;s6s8;s7s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;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;3.4648,-.0063,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;2.5995,.495,0;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;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;-2.1673,1.7489,0;

Duplicates DB08711

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08711.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08711.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08711.sdf

Formula	C₉H₁₀O₄
MW	182.18
InChIKey	BVWTXUYLKBHMOX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	1.1874
PSA	55.76
MR	46.2365
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.88577
PM7_Total_Energy_ev	-2421.04716
PM7_Electronic_Energy_ev	-12538.19639
PM7_Dipole_Debye	1.6735
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.963
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	209.68
PM7_COSMO_Volue_cubic_ang	209.01
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	8.963
PM7_Energy_Gap_ev	8.358
PM7_Global_Hardness_ev	4.179
PM7_Global_Softness_ev	0.23929169657812874
PM7_Chemical_Potential_ev	-4.784
PM7_Electronigativity_ev	4.784
PM7_Back_Donation_Energy_ev	-1.04475
PM7_Electrophilicity_ev	2.7382933716200046
OPENEYE_Name	methyl 4-hydroxy-3-methoxy-benzoate
SMILES	c1cc(c(cc1C(=O)OC)OC)O
Canonical_SMILES	COC(=O)c1ccc(c(c1)OC)O
InChI	1/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
InChI_3D	1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,5,6,7,11,10,12,13/rA:23nCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;d7;s5;s6s8;s7s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;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;3.4648,-.0063,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;2.5995,.495,0;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;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;-2.1673,1.7489,0;
Duplicates	DB08711
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08711.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08711.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08711.sdf