CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198420 (2541342)

Formula C₁₅H₁₅NO₃

MW 257.29

InChIKey HLACEKKLBLLSLE-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

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 1.33

logP 1.2025

PSA 57.61

MR 74.5778

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.13418

PM7_Total_Energy_ev -3115.64484

PM7_Electronic_Energy_ev -21171.04151

PM7_Dipole_Debye 3.70353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 277.2

PM7_COSMO_Volue_cubic_ang 313.3

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 9.193

PM7_Global_Hardness_ev 4.5965

PM7_Global_Softness_ev 0.21755683672359405

PM7_Chemical_Potential_ev -4.8175

PM7_Electronigativity_ev 4.8175

PM7_Back_Donation_Energy_ev -1.149125

PM7_Electrophilicity_ev 2.5245628467312087

OPENEYE_Name 4-phenyl-1-prop-2-ynoyl-piperidine-4-carboxylic acid

SMILES C#CC(=O)N1CCC(CC1)(c2ccccc2)C(=O)O

Canonical_SMILES C#CC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1

InChI 1/C15H15NO3/c1-2-13(17)16-10-8-15(9-11-16,14(18)19)12-6-4-3-5-7-12/h1,3-7H,8-11H2,(H,18,19)/f/h18H

InChI_3D 1S/C15H15NO3/c1-2-13(17)16-10-8-15(9-11-16,14(18)19)12-6-4-3-5-7-12/h1,3-7H,8-11H2,(H,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,7,11,12,13,14,8,9,10,15,16,17,18,19/E:(4,5)(6,7)(8,9)(10,11)(18,19)/F:1,2,3,4,5,6,7,11,12,13,14,8,9,10,15,16,17,19,18/E:(4,5)(6,7)(8,9)(10,11)/rA:34nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;s2;;;;s11;s12;s8s10s11s12;s9s13s14;d9;d10;s10;s1;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s19;/rC:1.7321,4.0104,0;.866,3.5104,0;2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;1.1236,-1.3417,0;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;2.1651,4.2604,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-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 CHEMBL5198420

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198420.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198420.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198420.sdf

Formula	C₁₅H₁₅NO₃
MW	257.29
InChIKey	HLACEKKLBLLSLE-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
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	1.33
logP	1.2025
PSA	57.61
MR	74.5778
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.13418
PM7_Total_Energy_ev	-3115.64484
PM7_Electronic_Energy_ev	-21171.04151
PM7_Dipole_Debye	3.70353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	277.2
PM7_COSMO_Volue_cubic_ang	313.3
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	9.193
PM7_Global_Hardness_ev	4.5965
PM7_Global_Softness_ev	0.21755683672359405
PM7_Chemical_Potential_ev	-4.8175
PM7_Electronigativity_ev	4.8175
PM7_Back_Donation_Energy_ev	-1.149125
PM7_Electrophilicity_ev	2.5245628467312087
OPENEYE_Name	4-phenyl-1-prop-2-ynoyl-piperidine-4-carboxylic acid
SMILES	C#CC(=O)N1CCC(CC1)(c2ccccc2)C(=O)O
Canonical_SMILES	C#CC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
InChI	1/C15H15NO3/c1-2-13(17)16-10-8-15(9-11-16,14(18)19)12-6-4-3-5-7-12/h1,3-7H,8-11H2,(H,18,19)/f/h18H
InChI_3D	1S/C15H15NO3/c1-2-13(17)16-10-8-15(9-11-16,14(18)19)12-6-4-3-5-7-12/h1,3-7H,8-11H2,(H,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,7,11,12,13,14,8,9,10,15,16,17,18,19/E:(4,5)(6,7)(8,9)(10,11)(18,19)/F:1,2,3,4,5,6,7,11,12,13,14,8,9,10,15,16,17,19,18/E:(4,5)(6,7)(8,9)(10,11)/rA:34nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;s2;;;;s11;s12;s8s10s11s12;s9s13s14;d9;d10;s10;s1;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s19;/rC:1.7321,4.0104,0;.866,3.5104,0;2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;1.1236,-1.3417,0;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;2.1651,4.2604,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-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	CHEMBL5198420
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198420.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198420.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198420.sdf