CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100123_s0 (128)

Formula C₁₂H₁₄O₂

MW 190.24

InChIKey VKKCXEZHVZXEJS-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

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 1.93

logP 2.3399

PSA 37.3

MR 55.1008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.89646

PM7_Total_Energy_ev -2253.10495

PM7_Electronic_Energy_ev -13397.9119

PM7_Dipole_Debye 1.60439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.68

PM7_LUMO_Energy_ev 0.086

PM7_COSMO_Area_square_ang 227.14

PM7_COSMO_Volue_cubic_ang 252.31

PM7_Electron_Affinity_ev -0.086

PM7_Ionization_Energy_ev 9.68

PM7_Energy_Gap_ev 9.766

PM7_Global_Hardness_ev 4.883

PM7_Global_Softness_ev 0.2047921359819783

PM7_Chemical_Potential_ev -4.797

PM7_Electronigativity_ev 4.797

PM7_Back_Donation_Energy_ev -1.22075

PM7_Electrophilicity_ev 2.3562573213188616

OPENEYE_Name (2~{S})-2-cyclopropyl-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)C2CC2

Canonical_SMILES OC(=O)[C@H](C1CC1)Cc1ccccc1

InChI 1/C12H14O2/c13-12(14)11(10-6-7-10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)/f/h13H

InChI_3D 1S/C12H14O2/c13-12(14)11(10-6-7-10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)/t11-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,11,6,10,12,7,13,14/E:(2,3)(4,5)(6,7)(13,14)/F:1,2,3,4,5,8,9,11,6,10,12,7,14,13/E:(2,3)(4,5)(6,7)/rA:28cCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8s9;s6;s7s10s11;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;s12;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;.9865,5.9351,0;.344,6.7014,0;0,5.7604,0;0,3.0104,0;0,4.0104,0;-1.5,4.8764,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4195,6.1851,0;1.1577,5.4653,0;-.0887,6.9518,0;.6657,7.0842,0;-.4923,5.8476,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-2,3.1444,0;

Duplicates CHEMBL100123_s0;CHEMBL101276;CHEMBL320875

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100123_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100123_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100123_s0.sdf

Formula	C₁₂H₁₄O₂
MW	190.24
InChIKey	VKKCXEZHVZXEJS-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
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	1.93
logP	2.3399
PSA	37.3
MR	55.1008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.89646
PM7_Total_Energy_ev	-2253.10495
PM7_Electronic_Energy_ev	-13397.9119
PM7_Dipole_Debye	1.60439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.68
PM7_LUMO_Energy_ev	0.086
PM7_COSMO_Area_square_ang	227.14
PM7_COSMO_Volue_cubic_ang	252.31
PM7_Electron_Affinity_ev	-0.086
PM7_Ionization_Energy_ev	9.68
PM7_Energy_Gap_ev	9.766
PM7_Global_Hardness_ev	4.883
PM7_Global_Softness_ev	0.2047921359819783
PM7_Chemical_Potential_ev	-4.797
PM7_Electronigativity_ev	4.797
PM7_Back_Donation_Energy_ev	-1.22075
PM7_Electrophilicity_ev	2.3562573213188616
OPENEYE_Name	(2~{S})-2-cyclopropyl-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)C2CC2
Canonical_SMILES	OC(=O)[C@H](C1CC1)Cc1ccccc1
InChI	1/C12H14O2/c13-12(14)11(10-6-7-10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)/f/h13H
InChI_3D	1S/C12H14O2/c13-12(14)11(10-6-7-10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)/t11-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,11,6,10,12,7,13,14/E:(2,3)(4,5)(6,7)(13,14)/F:1,2,3,4,5,8,9,11,6,10,12,7,14,13/E:(2,3)(4,5)(6,7)/rA:28cCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8s9;s6;s7s10s11;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;s12;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;.9865,5.9351,0;.344,6.7014,0;0,5.7604,0;0,3.0104,0;0,4.0104,0;-1.5,4.8764,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4195,6.1851,0;1.1577,5.4653,0;-.0887,6.9518,0;.6657,7.0842,0;-.4923,5.8476,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-2,3.1444,0;
Duplicates	CHEMBL100123_s0;CHEMBL101276;CHEMBL320875
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100123_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100123_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100123_s0.sdf