CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39345_s0 (12714)

Formula C₁₁H₁₃ClO₂

MW 212.68

InChIKey VTJMSIIXXKNIDJ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

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 2.84

logP 3.1642

PSA 37.3

MR 57.4178

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.19158

PM7_Total_Energy_ev -2384.8257

PM7_Electronic_Energy_ev -13892.4064

PM7_Dipole_Debye 2.72577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.76

PM7_LUMO_Energy_ev -0.457

PM7_COSMO_Area_square_ang 235.28

PM7_COSMO_Volue_cubic_ang 258.66

PM7_Electron_Affinity_ev 0.457

PM7_Ionization_Energy_ev 9.76

PM7_Energy_Gap_ev 9.303

PM7_Global_Hardness_ev 4.6515

PM7_Global_Softness_ev 0.21498441363001183

PM7_Chemical_Potential_ev -5.1085

PM7_Electronigativity_ev 5.1085

PM7_Back_Donation_Energy_ev -1.162875

PM7_Electrophilicity_ev 2.805199639901107

OPENEYE_Name (2~{S})-2-(4-chlorophenyl)-3-methyl-butanoic acid

SMILES c1cc(ccc1C(C(=O)O)C(C)C)Cl

Canonical_SMILES CC([C@@H](c1ccc(cc1)Cl)C(=O)O)C

InChI 1/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)/t10-/m0/s1

AuxInfo 1/1/N:8,9,1,2,3,4,11,5,6,10,7,14,12,13/E:(1,2)(3,4)(5,6)(13,14)/F:8,9,1,2,3,4,11,5,6,10,7,14,13,12/E:(1,2)(3,4)(5,6)/rA:27cCCCCCCCCCCCOOClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7;s8s9s10;d7;s7;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-1.75,0;1,-2.75,0;2,-1.75,0;0,-1.75,0;1,-1.75,0;-1.5,-.884,0;-1.5,-2.616,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-2.75,0;1.5,-2.75,0;1,-3.25,0;2,-2.25,0;2,-1.25,0;2.5,-1.75,0;0,-2.25,0;1,-1.25,0;-2,-2.616,0;

Duplicates ChEBI39345_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39345_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39345_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39345_s0.sdf

Formula	C₁₁H₁₃ClO₂
MW	212.68
InChIKey	VTJMSIIXXKNIDJ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
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	2.84
logP	3.1642
PSA	37.3
MR	57.4178
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.19158
PM7_Total_Energy_ev	-2384.8257
PM7_Electronic_Energy_ev	-13892.4064
PM7_Dipole_Debye	2.72577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.76
PM7_LUMO_Energy_ev	-0.457
PM7_COSMO_Area_square_ang	235.28
PM7_COSMO_Volue_cubic_ang	258.66
PM7_Electron_Affinity_ev	0.457
PM7_Ionization_Energy_ev	9.76
PM7_Energy_Gap_ev	9.303
PM7_Global_Hardness_ev	4.6515
PM7_Global_Softness_ev	0.21498441363001183
PM7_Chemical_Potential_ev	-5.1085
PM7_Electronigativity_ev	5.1085
PM7_Back_Donation_Energy_ev	-1.162875
PM7_Electrophilicity_ev	2.805199639901107
OPENEYE_Name	(2~{S})-2-(4-chlorophenyl)-3-methyl-butanoic acid
SMILES	c1cc(ccc1C(C(=O)O)C(C)C)Cl
Canonical_SMILES	CC([C@@H](c1ccc(cc1)Cl)C(=O)O)C
InChI	1/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)/t10-/m0/s1
AuxInfo	1/1/N:8,9,1,2,3,4,11,5,6,10,7,14,12,13/E:(1,2)(3,4)(5,6)(13,14)/F:8,9,1,2,3,4,11,5,6,10,7,14,13,12/E:(1,2)(3,4)(5,6)/rA:27cCCCCCCCCCCCOOClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7;s8s9s10;d7;s7;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-1.75,0;1,-2.75,0;2,-1.75,0;0,-1.75,0;1,-1.75,0;-1.5,-.884,0;-1.5,-2.616,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-2.75,0;1.5,-2.75,0;1,-3.25,0;2,-2.25,0;2,-1.25,0;2.5,-1.75,0;0,-2.25,0;1,-1.25,0;-2,-2.616,0;
Duplicates	ChEBI39345_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39345_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39345_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39345_s0.sdf