CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101986 (2137)

Formula C₁₄H₁₁ClO₂

MW 246.69

InChIKey XBEHQYYSOYTBFQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 3.7936

PSA 26.3

MR 68.1675

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.85605

PM7_Total_Energy_ev -2725.18403

PM7_Electronic_Energy_ev -16815.57906

PM7_Dipole_Debye 3.55112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.599

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 261.85

PM7_COSMO_Volue_cubic_ang 288.34

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 9.599

PM7_Energy_Gap_ev 9.003

PM7_Global_Hardness_ev 4.5015

PM7_Global_Softness_ev 0.22214817283127847

PM7_Chemical_Potential_ev -5.0975

PM7_Electronigativity_ev 5.0975

PM7_Back_Donation_Energy_ev -1.125375

PM7_Electrophilicity_ev 2.8862052926802177

OPENEYE_Name methyl 2-(4-chlorophenyl)benzoate

SMILES c1ccc(c(c1)c2ccc(cc2)Cl)C(=O)OC

Canonical_SMILES COC(=O)c1ccccc1c1ccc(cc1)Cl

InChI 1/C14H11ClO2/c1-17-14(16)13-5-3-2-4-12(13)10-6-8-11(15)9-7-10/h2-9H,1H3

InChI_3D 1S/C14H11ClO2/c1-17-14(16)13-5-3-2-4-12(13)10-6-8-11(15)9-7-10/h2-9H,1H3

AuxInfo 1/0/N:14,1,2,3,6,4,5,7,8,9,12,10,11,13,17,15,16/E:(6,7)(8,9)/rA:28nCCCCCCCCCCCCCCOOClHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3s9;d6s10;s7d8;s11;;d13;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;1.735,3.0002,0;2.5981,1.4951,0;-.8675,1.5027,0;2.6071,3.5002,0;3.4701,1.9951,0;1.735,2.0001,0;.8675,1.5027,0;0,2.0104,0;3.479,3.0002,0;0,3.7604,0;-1.7321,3.7604,0;.866,4.2604,0;-.866,4.2604,0;4.3465,3.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3024,3.2508,0;2.5959,.9951,0;-1.3012,1.7514,0;2.6071,4.0002,0;3.9016,1.7425,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;

Duplicates CHEMBL101986

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101986.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101986.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101986.sdf

Formula	C₁₄H₁₁ClO₂
MW	246.69
InChIKey	XBEHQYYSOYTBFQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	3.7936
PSA	26.3
MR	68.1675
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.85605
PM7_Total_Energy_ev	-2725.18403
PM7_Electronic_Energy_ev	-16815.57906
PM7_Dipole_Debye	3.55112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.599
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	261.85
PM7_COSMO_Volue_cubic_ang	288.34
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	9.599
PM7_Energy_Gap_ev	9.003
PM7_Global_Hardness_ev	4.5015
PM7_Global_Softness_ev	0.22214817283127847
PM7_Chemical_Potential_ev	-5.0975
PM7_Electronigativity_ev	5.0975
PM7_Back_Donation_Energy_ev	-1.125375
PM7_Electrophilicity_ev	2.8862052926802177
OPENEYE_Name	methyl 2-(4-chlorophenyl)benzoate
SMILES	c1ccc(c(c1)c2ccc(cc2)Cl)C(=O)OC
Canonical_SMILES	COC(=O)c1ccccc1c1ccc(cc1)Cl
InChI	1/C14H11ClO2/c1-17-14(16)13-5-3-2-4-12(13)10-6-8-11(15)9-7-10/h2-9H,1H3
InChI_3D	1S/C14H11ClO2/c1-17-14(16)13-5-3-2-4-12(13)10-6-8-11(15)9-7-10/h2-9H,1H3
AuxInfo	1/0/N:14,1,2,3,6,4,5,7,8,9,12,10,11,13,17,15,16/E:(6,7)(8,9)/rA:28nCCCCCCCCCCCCCCOOClHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3s9;d6s10;s7d8;s11;;d13;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;1.735,3.0002,0;2.5981,1.4951,0;-.8675,1.5027,0;2.6071,3.5002,0;3.4701,1.9951,0;1.735,2.0001,0;.8675,1.5027,0;0,2.0104,0;3.479,3.0002,0;0,3.7604,0;-1.7321,3.7604,0;.866,4.2604,0;-.866,4.2604,0;4.3465,3.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3024,3.2508,0;2.5959,.9951,0;-1.3012,1.7514,0;2.6071,4.0002,0;3.9016,1.7425,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;
Duplicates	CHEMBL101986
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101986.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101986.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101986.sdf