CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112328 (13501)

Formula C₁₀H₁₂O₃

MW 180.2

InChIKey GDFUWFOCYZZGQU-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 4

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 1.71

logP 2.1736

PSA 46.53

MR 49.5073

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.0214

PM7_Total_Energy_ev -2276.39781

PM7_Electronic_Energy_ev -11911.53612

PM7_Dipole_Debye 3.21125

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.48

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 220.87

PM7_COSMO_Volue_cubic_ang 219.92

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 9.48

PM7_Energy_Gap_ev 8.988

PM7_Global_Hardness_ev 4.494

PM7_Global_Softness_ev 0.22251891410769917

PM7_Chemical_Potential_ev -4.986

PM7_Electronigativity_ev 4.986

PM7_Back_Donation_Energy_ev -1.1235

PM7_Electrophilicity_ev 2.765931909212283

OPENEYE_Name 4-propoxybenzoic acid

SMILES c1cc(ccc1C(=O)O)OCCC

Canonical_SMILES CCCOc1ccc(cc1)C(=O)O

InChI 1/C10H12O3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H12O3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)

AuxInfo 1/1/N:8,9,1,2,3,4,10,5,6,7,11,12,13/E:(3,4)(5,6)(11,12)/F:8,9,1,2,3,4,10,5,6,7,12,11,13/E:(3,4)(5,6)/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s9;d7;s7;s6s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.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;-2.8481,4.0774,0;-2.3481,4.9434,0;-3.0311,4.7604,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;.866,-2,0;

Duplicates CHEMBL112328

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112328.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112328.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112328.sdf

Formula	C₁₀H₁₂O₃
MW	180.2
InChIKey	GDFUWFOCYZZGQU-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	4
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	1.71
logP	2.1736
PSA	46.53
MR	49.5073
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.0214
PM7_Total_Energy_ev	-2276.39781
PM7_Electronic_Energy_ev	-11911.53612
PM7_Dipole_Debye	3.21125
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.48
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	220.87
PM7_COSMO_Volue_cubic_ang	219.92
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	9.48
PM7_Energy_Gap_ev	8.988
PM7_Global_Hardness_ev	4.494
PM7_Global_Softness_ev	0.22251891410769917
PM7_Chemical_Potential_ev	-4.986
PM7_Electronigativity_ev	4.986
PM7_Back_Donation_Energy_ev	-1.1235
PM7_Electrophilicity_ev	2.765931909212283
OPENEYE_Name	4-propoxybenzoic acid
SMILES	c1cc(ccc1C(=O)O)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)C(=O)O
InChI	1/C10H12O3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H12O3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
AuxInfo	1/1/N:8,9,1,2,3,4,10,5,6,7,11,12,13/E:(3,4)(5,6)(11,12)/F:8,9,1,2,3,4,10,5,6,7,12,11,13/E:(3,4)(5,6)/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s9;d7;s7;s6s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.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;-2.8481,4.0774,0;-2.3481,4.9434,0;-3.0311,4.7604,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;.866,-2,0;
Duplicates	CHEMBL112328
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112328.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112328.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112328.sdf