CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01050_s0 (1226)

Formula C₁₃H₁₈O₂

MW 206.28

InChIKey HEFNNWSXXWATRW-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

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 2.88

logP 3.0732

PSA 37.3

MR 62.1808

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.48839

PM7_Total_Energy_ev -2431.35411

PM7_Electronic_Energy_ev -15155.32587

PM7_Dipole_Debye 1.70298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev 0.148

PM7_COSMO_Area_square_ang 256.04

PM7_COSMO_Volue_cubic_ang 276.75

PM7_Electron_Affinity_ev -0.148

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 9.521

PM7_Global_Hardness_ev 4.7605

PM7_Global_Softness_ev 0.2100619682806428

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -1.190125

PM7_Electrophilicity_ev 2.2345505986766097

OPENEYE_Name (2~{R})-2-(4-isobutylphenyl)propanoic acid

SMILES c1cc(ccc1CC(C)C)C(C(=O)O)C

Canonical_SMILES CC(Cc1ccc(cc1)[C@H](C(=O)O)C)C

InChI 1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1

AuxInfo 1/1/N:9,10,8,1,2,3,4,11,13,12,5,6,7,14,15/E:(1,2)(4,5)(6,7)(14,15)/F:9,10,8,1,2,3,4,11,13,12,5,6,7,15,14/E:(1,2)(4,5)(6,7)/rA:33cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s6s7s8;s9s10s11;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,4.7604,0;-1,3.7604,0;1,-2,0;-1,-2,0;0,-1,0;0,3.7604,0;0,-2,0;-.866,5.2604,0;.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;.5,3.7604,0;0,-2.5,0;.866,5.7604,0;

Duplicates DB01050_s0;DB09213

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01050_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01050_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01050_s0.sdf

Formula	C₁₃H₁₈O₂
MW	206.28
InChIKey	HEFNNWSXXWATRW-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
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	2.88
logP	3.0732
PSA	37.3
MR	62.1808
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.48839
PM7_Total_Energy_ev	-2431.35411
PM7_Electronic_Energy_ev	-15155.32587
PM7_Dipole_Debye	1.70298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	0.148
PM7_COSMO_Area_square_ang	256.04
PM7_COSMO_Volue_cubic_ang	276.75
PM7_Electron_Affinity_ev	-0.148
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	9.521
PM7_Global_Hardness_ev	4.7605
PM7_Global_Softness_ev	0.2100619682806428
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-1.190125
PM7_Electrophilicity_ev	2.2345505986766097
OPENEYE_Name	(2~{R})-2-(4-isobutylphenyl)propanoic acid
SMILES	c1cc(ccc1CC(C)C)C(C(=O)O)C
Canonical_SMILES	CC(Cc1ccc(cc1)[C@H](C(=O)O)C)C
InChI	1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1
AuxInfo	1/1/N:9,10,8,1,2,3,4,11,13,12,5,6,7,14,15/E:(1,2)(4,5)(6,7)(14,15)/F:9,10,8,1,2,3,4,11,13,12,5,6,7,15,14/E:(1,2)(4,5)(6,7)/rA:33cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s6s7s8;s9s10s11;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,4.7604,0;-1,3.7604,0;1,-2,0;-1,-2,0;0,-1,0;0,3.7604,0;0,-2,0;-.866,5.2604,0;.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;.5,3.7604,0;0,-2.5,0;.866,5.7604,0;
Duplicates	DB01050_s0;DB09213
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01050_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01050_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01050_s0.sdf