CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101133_p0 (1208)

Formula C₂₁H₂₅FN₂O

MW 340.44

InChIKey QKQBDFYEWXJVNC-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.1199

PSA 32.34

MR 103.546

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.02226

PM7_Total_Energy_ev -4050.3239

PM7_Electronic_Energy_ev -29993.24315

PM7_Dipole_Debye 1.48068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.288

PM7_COSMO_Area_square_ang 384.99

PM7_COSMO_Volue_cubic_ang 428.96

PM7_Electron_Affinity_ev 0.288

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 8.548

PM7_Global_Hardness_ev 4.274

PM7_Global_Softness_ev 0.2339728591483388

PM7_Chemical_Potential_ev -4.562

PM7_Electronigativity_ev 4.562

PM7_Back_Donation_Energy_ev -1.0685

PM7_Electrophilicity_ev 2.4347033224145997

OPENEYE_Name 3-(4-benzyl-1-piperidyl)-~{N}-(2-fluorophenyl)propanamide

SMILES c1ccc(cc1)CC2CCN(CC2)CCC(=O)Nc3ccccc3F

Canonical_SMILES O=C(Nc1ccccc1F)CCN1CCC(CC1)Cc1ccccc1

InChI 1/C21H25FN2O/c22-19-8-4-5-9-20(19)23-21(25)12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)/f/h23H

InChI_3D 1S/C21H25FN2O/c22-19-8-4-5-9-20(19)23-21(25)12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)

AuxInfo 1/1/N:1,2,3,5,4,6,7,9,8,14,15,20,16,17,21,19,10,18,12,11,13,25,23,22,24/E:(2,3)(6,7)(10,11)(13,14)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s14;s15;s14s15;s10s18;s13;s20;s16s17s21;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s23;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-1.7381,8.0105,0;-.875,8.5155,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-1.738,7.0104,0;-.003,8.0155,0;1.7656,-2.1083,0;-.866,6.5104,0;.0059,7.0104,0;0,5.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.866,5.5104,0;.866,5.5104,0;.8734,6.513,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-2.1718,8.2592,0;-.8772,9.0155,0;.9343,-3.1423,0;2.9295,-1.4714,0;-2.1707,6.7598,0;.4286,8.2681,0;-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;-.321,-.3833,0;.7402,-1.6627,0;1.5069,-1.0206,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.299,5.2604,0;

Duplicates CHEMBL101133_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101133_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101133_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101133_p0.sdf

Formula	C₂₁H₂₅FN₂O
MW	340.44
InChIKey	QKQBDFYEWXJVNC-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.1199
PSA	32.34
MR	103.546
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.02226
PM7_Total_Energy_ev	-4050.3239
PM7_Electronic_Energy_ev	-29993.24315
PM7_Dipole_Debye	1.48068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.288
PM7_COSMO_Area_square_ang	384.99
PM7_COSMO_Volue_cubic_ang	428.96
PM7_Electron_Affinity_ev	0.288
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	8.548
PM7_Global_Hardness_ev	4.274
PM7_Global_Softness_ev	0.2339728591483388
PM7_Chemical_Potential_ev	-4.562
PM7_Electronigativity_ev	4.562
PM7_Back_Donation_Energy_ev	-1.0685
PM7_Electrophilicity_ev	2.4347033224145997
OPENEYE_Name	3-(4-benzyl-1-piperidyl)-~{N}-(2-fluorophenyl)propanamide
SMILES	c1ccc(cc1)CC2CCN(CC2)CCC(=O)Nc3ccccc3F
Canonical_SMILES	O=C(Nc1ccccc1F)CCN1CCC(CC1)Cc1ccccc1
InChI	1/C21H25FN2O/c22-19-8-4-5-9-20(19)23-21(25)12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)/f/h23H
InChI_3D	1S/C21H25FN2O/c22-19-8-4-5-9-20(19)23-21(25)12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)
AuxInfo	1/1/N:1,2,3,5,4,6,7,9,8,14,15,20,16,17,21,19,10,18,12,11,13,25,23,22,24/E:(2,3)(6,7)(10,11)(13,14)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s14;s15;s14s15;s10s18;s13;s20;s16s17s21;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s23;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-1.7381,8.0105,0;-.875,8.5155,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-1.738,7.0104,0;-.003,8.0155,0;1.7656,-2.1083,0;-.866,6.5104,0;.0059,7.0104,0;0,5.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.866,5.5104,0;.866,5.5104,0;.8734,6.513,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-2.1718,8.2592,0;-.8772,9.0155,0;.9343,-3.1423,0;2.9295,-1.4714,0;-2.1707,6.7598,0;.4286,8.2681,0;-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;-.321,-.3833,0;.7402,-1.6627,0;1.5069,-1.0206,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.299,5.2604,0;
Duplicates	CHEMBL101133_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101133_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101133_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101133_p0.sdf