CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193964 (2536521)

Formula C₁₅H₁₆ClNO₃

MW 293.75

InChIKey BBISGFJIKYHGHR-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.4087

PSA 57.61

MR 80.9518

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.65838

PM7_Total_Energy_ev -3397.32368

PM7_Electronic_Energy_ev -23508.90294

PM7_Dipole_Debye 1.88512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.389

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 299.83

PM7_COSMO_Volue_cubic_ang 341.28

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 9.389

PM7_Energy_Gap_ev 8.773

PM7_Global_Hardness_ev 4.3865

PM7_Global_Softness_ev 0.22797218739313804

PM7_Chemical_Potential_ev -5.0025

PM7_Electronigativity_ev 5.0025

PM7_Back_Donation_Energy_ev -1.096625

PM7_Electrophilicity_ev 2.8525027071697253

OPENEYE_Name 4-(4-chlorophenyl)-1-prop-2-enoyl-piperidine-4-carboxylic acid

SMILES c1cc(ccc1C2(CCN(CC2)C(=O)C=C)C(=O)O)Cl

Canonical_SMILES C=CC(=O)N1CCC(CC1)(C(=O)O)c1ccc(cc1)Cl

InChI 1/C15H16ClNO3/c1-2-13(18)17-9-7-15(8-10-17,14(19)20)11-3-5-12(16)6-4-11/h2-6H,1,7-10H2,(H,19,20)/f/h19H

InChI_3D 1S/C15H16ClNO3/c1-2-13(18)17-9-7-15(8-10-17,14(19)20)11-3-5-12(16)6-4-11/h2-6H,1,7-10H2,(H,19,20)

AuxInfo 1/1/N:7,8,1,2,3,4,11,12,13,14,5,6,9,10,15,20,16,17,18,19/E:(3,4)(5,6)(7,8)(9,10)(19,20)/F:7,8,1,2,3,4,11,12,13,14,5,6,9,10,15,20,16,17,19,18/E:(3,4)(5,6)(7,8)(9,10)/rA:36nCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;;;;s11;s12;s5s10s11s12;s9s13s14;d9;d10;s10;s6;s1;s2;s3;s4;s7;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s19;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;2.4144,-2.883,0;-.866,4.5104,0;-.866,3.5104,0;0,3.0104,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,3.5104,0;-.7807,-2.281,0;-2.1086,-1.169,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;-.433,4.7604,0;-1.299,4.7604,0;-1.299,3.2604,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.4296,-1.5523,0;

Duplicates CHEMBL5193964

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193964.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193964.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193964.sdf

Formula	C₁₅H₁₆ClNO₃
MW	293.75
InChIKey	BBISGFJIKYHGHR-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.4087
PSA	57.61
MR	80.9518
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.65838
PM7_Total_Energy_ev	-3397.32368
PM7_Electronic_Energy_ev	-23508.90294
PM7_Dipole_Debye	1.88512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.389
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	299.83
PM7_COSMO_Volue_cubic_ang	341.28
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	9.389
PM7_Energy_Gap_ev	8.773
PM7_Global_Hardness_ev	4.3865
PM7_Global_Softness_ev	0.22797218739313804
PM7_Chemical_Potential_ev	-5.0025
PM7_Electronigativity_ev	5.0025
PM7_Back_Donation_Energy_ev	-1.096625
PM7_Electrophilicity_ev	2.8525027071697253
OPENEYE_Name	4-(4-chlorophenyl)-1-prop-2-enoyl-piperidine-4-carboxylic acid
SMILES	c1cc(ccc1C2(CCN(CC2)C(=O)C=C)C(=O)O)Cl
Canonical_SMILES	C=CC(=O)N1CCC(CC1)(C(=O)O)c1ccc(cc1)Cl
InChI	1/C15H16ClNO3/c1-2-13(18)17-9-7-15(8-10-17,14(19)20)11-3-5-12(16)6-4-11/h2-6H,1,7-10H2,(H,19,20)/f/h19H
InChI_3D	1S/C15H16ClNO3/c1-2-13(18)17-9-7-15(8-10-17,14(19)20)11-3-5-12(16)6-4-11/h2-6H,1,7-10H2,(H,19,20)
AuxInfo	1/1/N:7,8,1,2,3,4,11,12,13,14,5,6,9,10,15,20,16,17,18,19/E:(3,4)(5,6)(7,8)(9,10)(19,20)/F:7,8,1,2,3,4,11,12,13,14,5,6,9,10,15,20,16,17,19,18/E:(3,4)(5,6)(7,8)(9,10)/rA:36nCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;;;;s11;s12;s5s10s11s12;s9s13s14;d9;d10;s10;s6;s1;s2;s3;s4;s7;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s19;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;2.4144,-2.883,0;-.866,4.5104,0;-.866,3.5104,0;0,3.0104,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,3.5104,0;-.7807,-2.281,0;-2.1086,-1.169,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;-.433,4.7604,0;-1.299,4.7604,0;-1.299,3.2604,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.4296,-1.5523,0;
Duplicates	CHEMBL5193964
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193964.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193964.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193964.sdf