CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08286 (7862)

Formula C₁₂H₁₀O₃

MW 202.21

InChIKey GHRYSOFWKRRLMI-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

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 1.93

logP 2.3032

PSA 46.53

MR 57.0188

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.63592

PM7_Total_Energy_ev -2494.18269

PM7_Electronic_Energy_ev -13932.63818

PM7_Dipole_Debye 1.99344

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -0.721

PM7_COSMO_Area_square_ang 228.07

PM7_COSMO_Volue_cubic_ang 236.52

PM7_Electron_Affinity_ev 0.721

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -4.6275

PM7_Electronigativity_ev 4.6275

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 2.740785389735057

OPENEYE_Name 2-(1-naphthyloxy)acetic acid

SMILES c1ccc2c(c1)cccc2OCC(=O)O

Canonical_SMILES OC(=O)COc1cccc2c1cccc2

InChI 1/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)/f/h13H

InChI_3D 1S/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)

AuxInfo 1/1/N:1,2,3,4,6,5,7,12,8,9,10,11,13,14,15/E:(13,14)/F:1,2,3,4,6,5,7,12,8,9,10,11,14,13,15/rA:25nCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s11;d11;s11;s10s12;s1;s2;s3;s4;s5;s6;s7;s12;s12;s14;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;4.3279,3.517,0;3.4632,3.0147,0;4.3252,4.517,0;5.1953,3.0193,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;3.2121,3.4471,0;3.7144,2.5824,0;5.6276,3.2705,0;

Duplicates DB08286

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08286.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08286.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08286.sdf

Formula	C₁₂H₁₀O₃
MW	202.21
InChIKey	GHRYSOFWKRRLMI-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
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	1.93
logP	2.3032
PSA	46.53
MR	57.0188
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.63592
PM7_Total_Energy_ev	-2494.18269
PM7_Electronic_Energy_ev	-13932.63818
PM7_Dipole_Debye	1.99344
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-0.721
PM7_COSMO_Area_square_ang	228.07
PM7_COSMO_Volue_cubic_ang	236.52
PM7_Electron_Affinity_ev	0.721
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-4.6275
PM7_Electronigativity_ev	4.6275
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	2.740785389735057
OPENEYE_Name	2-(1-naphthyloxy)acetic acid
SMILES	c1ccc2c(c1)cccc2OCC(=O)O
Canonical_SMILES	OC(=O)COc1cccc2c1cccc2
InChI	1/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)/f/h13H
InChI_3D	1S/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,6,5,7,12,8,9,10,11,13,14,15/E:(13,14)/F:1,2,3,4,6,5,7,12,8,9,10,11,14,13,15/rA:25nCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s11;d11;s11;s10s12;s1;s2;s3;s4;s5;s6;s7;s12;s12;s14;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;4.3279,3.517,0;3.4632,3.0147,0;4.3252,4.517,0;5.1953,3.0193,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;3.2121,3.4471,0;3.7144,2.5824,0;5.6276,3.2705,0;
Duplicates	DB08286
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08286.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08286.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08286.sdf