CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191178 (2533471)

Formula C₁₈H₂₁NO₃

MW 299.37

InChIKey BNBVXPYBMOLEBU-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 5

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 1.99

logP 2.3728

PSA 57.61

MR 88.9988

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.35333

PM7_Total_Energy_ev -3565.74256

PM7_Electronic_Energy_ev -26343.94541

PM7_Dipole_Debye 5.23008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.349

PM7_LUMO_Energy_ev -0.214

PM7_COSMO_Area_square_ang 335.69

PM7_COSMO_Volue_cubic_ang 378.39

PM7_Electron_Affinity_ev 0.214

PM7_Ionization_Energy_ev 9.349

PM7_Energy_Gap_ev 9.135

PM7_Global_Hardness_ev 4.5675

PM7_Global_Softness_ev 0.21893814997263272

PM7_Chemical_Potential_ev -4.7815

PM7_Electronigativity_ev 4.7815

PM7_Back_Donation_Energy_ev -1.141875

PM7_Electrophilicity_ev 2.5027632457580733

OPENEYE_Name 1-hex-5-ynoyl-4-phenyl-piperidine-4-carboxylic acid

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

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

InChI 1/C18H21NO3/c1-2-3-5-10-16(20)19-13-11-18(12-14-19,17(21)22)15-8-6-4-7-9-15/h1,4,6-9H,3,5,10-14H2,(H,21,22)/f/h21H

InChI_3D 1S/C18H21NO3/c1-2-3-5-10-16(20)19-13-11-18(12-14-19,17(21)22)15-8-6-4-7-9-15/h1,4,6-9H,3,5,10-14H2,(H,21,22)

AuxInfo 1/1/N:1,2,16,3,18,4,5,6,7,17,11,12,13,14,8,10,9,15,19,21,20,22/E:(6,7)(8,9)(11,12)(13,14)(21,22)/F:1,2,16,3,18,4,5,6,7,17,11,12,13,14,8,10,9,15,19,21,22,20/E:(6,7)(8,9)(11,12)(13,14)/rA:43nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;;;s11;s12;s8s9s11s12;s2;s10;s16s17;s10s13s14;d9;d10;s9;s1;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s22;/rC:4.3301,5.5104,0;3.4641,5.0104,0;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;-1.1236,-1.3417,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.5981,4.5104,0;.866,3.5104,0;1.7321,4.0104,0;0,2.0104,0;-.7807,-2.281,0;-.866,3.5104,0;-2.1086,-1.169,0;4.7631,5.7604,0;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;2.8481,4.0774,0;2.3481,4.9434,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;1.4821,4.4434,0;-2.4296,-1.5523,0;

Duplicates CHEMBL5191178

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191178.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191178.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191178.sdf

Formula	C₁₈H₂₁NO₃
MW	299.37
InChIKey	BNBVXPYBMOLEBU-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	5
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	1.99
logP	2.3728
PSA	57.61
MR	88.9988
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.35333
PM7_Total_Energy_ev	-3565.74256
PM7_Electronic_Energy_ev	-26343.94541
PM7_Dipole_Debye	5.23008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.349
PM7_LUMO_Energy_ev	-0.214
PM7_COSMO_Area_square_ang	335.69
PM7_COSMO_Volue_cubic_ang	378.39
PM7_Electron_Affinity_ev	0.214
PM7_Ionization_Energy_ev	9.349
PM7_Energy_Gap_ev	9.135
PM7_Global_Hardness_ev	4.5675
PM7_Global_Softness_ev	0.21893814997263272
PM7_Chemical_Potential_ev	-4.7815
PM7_Electronigativity_ev	4.7815
PM7_Back_Donation_Energy_ev	-1.141875
PM7_Electrophilicity_ev	2.5027632457580733
OPENEYE_Name	1-hex-5-ynoyl-4-phenyl-piperidine-4-carboxylic acid
SMILES	C#CCCCC(=O)N1CCC(CC1)(c2ccccc2)C(=O)O
Canonical_SMILES	C#CCCCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
InChI	1/C18H21NO3/c1-2-3-5-10-16(20)19-13-11-18(12-14-19,17(21)22)15-8-6-4-7-9-15/h1,4,6-9H,3,5,10-14H2,(H,21,22)/f/h21H
InChI_3D	1S/C18H21NO3/c1-2-3-5-10-16(20)19-13-11-18(12-14-19,17(21)22)15-8-6-4-7-9-15/h1,4,6-9H,3,5,10-14H2,(H,21,22)
AuxInfo	1/1/N:1,2,16,3,18,4,5,6,7,17,11,12,13,14,8,10,9,15,19,21,20,22/E:(6,7)(8,9)(11,12)(13,14)(21,22)/F:1,2,16,3,18,4,5,6,7,17,11,12,13,14,8,10,9,15,19,21,22,20/E:(6,7)(8,9)(11,12)(13,14)/rA:43nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;;;s11;s12;s8s9s11s12;s2;s10;s16s17;s10s13s14;d9;d10;s9;s1;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s22;/rC:4.3301,5.5104,0;3.4641,5.0104,0;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;-1.1236,-1.3417,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.5981,4.5104,0;.866,3.5104,0;1.7321,4.0104,0;0,2.0104,0;-.7807,-2.281,0;-.866,3.5104,0;-2.1086,-1.169,0;4.7631,5.7604,0;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;2.8481,4.0774,0;2.3481,4.9434,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;1.4821,4.4434,0;-2.4296,-1.5523,0;
Duplicates	CHEMBL5191178
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191178.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191178.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191178.sdf