CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03400 (3684)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey LDYGRLNSOKABMM-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.0122

PSA 37.3

MR 47.7598

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.59213

PM7_Total_Energy_ev -1981.61552

PM7_Electronic_Energy_ev -10272.49425

PM7_Dipole_Debye 2.18721

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.412

PM7_LUMO_Energy_ev 0.134

PM7_COSMO_Area_square_ang 209.72

PM7_COSMO_Volue_cubic_ang 211.84

PM7_Electron_Affinity_ev -0.134

PM7_Ionization_Energy_ev 9.412

PM7_Energy_Gap_ev 9.546

PM7_Global_Hardness_ev 4.773

PM7_Global_Softness_ev 0.20951183741881416

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -1.19325

PM7_Electrophilicity_ev 2.254380997276346

OPENEYE_Name 3-(p-tolyl)propanoic acid

SMILES c1cc(ccc1C)CCC(=O)O

Canonical_SMILES OC(=O)CCc1ccc(cc1)C

InChI 1/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)

AuxInfo 1/1/N:8,1,2,3,4,9,10,5,6,7,11,12/E:(2,3)(4,5)(11,12)/F:8,1,2,3,4,9,10,5,6,7,12,11/E:(2,3)(4,5)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6;s7s9;d7;s7;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;0,5.0104,0;0,-1,0;0,3.0104,0;0,4.0104,0;.866,5.5104,0;-.866,5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.866,6.0104,0;

Duplicates DB03400

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03400.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03400.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03400.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	LDYGRLNSOKABMM-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.0122
PSA	37.3
MR	47.7598
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.59213
PM7_Total_Energy_ev	-1981.61552
PM7_Electronic_Energy_ev	-10272.49425
PM7_Dipole_Debye	2.18721
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.412
PM7_LUMO_Energy_ev	0.134
PM7_COSMO_Area_square_ang	209.72
PM7_COSMO_Volue_cubic_ang	211.84
PM7_Electron_Affinity_ev	-0.134
PM7_Ionization_Energy_ev	9.412
PM7_Energy_Gap_ev	9.546
PM7_Global_Hardness_ev	4.773
PM7_Global_Softness_ev	0.20951183741881416
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-1.19325
PM7_Electrophilicity_ev	2.254380997276346
OPENEYE_Name	3-(p-tolyl)propanoic acid
SMILES	c1cc(ccc1C)CCC(=O)O
Canonical_SMILES	OC(=O)CCc1ccc(cc1)C
InChI	1/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
AuxInfo	1/1/N:8,1,2,3,4,9,10,5,6,7,11,12/E:(2,3)(4,5)(11,12)/F:8,1,2,3,4,9,10,5,6,7,12,11/E:(2,3)(4,5)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6;s7s9;d7;s7;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;0,5.0104,0;0,-1,0;0,3.0104,0;0,4.0104,0;.866,5.5104,0;-.866,5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.866,6.0104,0;
Duplicates	DB03400
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03400.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03400.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03400.sdf