CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196794_s0_p0 (2539623)

Formula C₂₄H₃₂N₂O

MW 364.53

InChIKey GNCWJXXWGCIBCY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 4.6312

PSA 23.55

MR 116.565

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.35653

PM7_Total_Energy_ev -4047.53747

PM7_Electronic_Energy_ev -36086.04132

PM7_Dipole_Debye 5.27648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.471

PM7_LUMO_Energy_ev -0.069

PM7_COSMO_Area_square_ang 411.34

PM7_COSMO_Volue_cubic_ang 490.9

PM7_Electron_Affinity_ev 0.069

PM7_Ionization_Energy_ev 8.471

PM7_Energy_Gap_ev 8.402

PM7_Global_Hardness_ev 4.201

PM7_Global_Softness_ev 0.23803856224708403

PM7_Chemical_Potential_ev -4.27

PM7_Electronigativity_ev 4.27

PM7_Back_Donation_Energy_ev -1.05025

PM7_Electrophilicity_ev 2.170066650797429

OPENEYE_Name ~{N}-[(1~{S})-1-phenylethyl]-~{N}-[1-(2-phenylethyl)-4-piperidyl]propanamide

SMILES c1ccc(cc1)CCN2CCC(CC2)N(C(=O)CC)C(c3ccccc3)C

Canonical_SMILES CCC(=O)N([C@H](c1ccccc1)C)C1CCN(CC1)CCc1ccccc1

InChI 1/C24H32N2O/c1-3-24(27)26(20(2)22-12-8-5-9-13-22)23-15-18-25(19-16-23)17-14-21-10-6-4-7-11-21/h4-13,20,23H,3,14-19H2,1-2H3

InChI_3D 1S/C24H32N2O/c1-3-24(27)26(20(2)22-12-8-5-9-13-22)23-15-18-25(19-16-23)17-14-21-10-6-4-7-11-21/h4-13,20,23H,3,14-19H2,1-2H3/t20-/m0/s1

AuxInfo 1/0/N:19,20,22,1,2,3,4,5,6,7,8,9,10,21,14,15,23,16,17,24,11,12,18,13,25,26,27/E:(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;;s11;s13s19;s21;s12s20;s16s17s23;s13s18s24;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:0,7.0208,0;-.5089,-5.8134,0;.8675,6.5233,0;-.8675,6.5233,0;-1.1532,-5.0486,0;.4766,-5.6436,0;.8675,5.5181,0;-.8675,5.5181,0;-.8085,-4.1043,0;.8213,-4.6993,0;0,5.0104,0;.1805,-3.9249,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.3926,-2.7023,0;-.1587,-1.9381,0;0,4.0104,0;2.7506,-1.9356,0;0,3.0104,0;.7807,-2.281,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;0,7.5208,0;-.6804,-6.2831,0;1.3001,6.7739,0;-1.3002,6.7739,0;-1.6455,-5.1356,0;.7971,-6.0274,0;1.3012,5.2694,0;-1.3012,5.2694,0;-1.1306,-3.7219,0;1.3141,-4.6144,0;-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;3.776,-2.3813,0;3.0093,-3.0233,0;3.7137,-3.0856,0;-.3302,-2.4078,0;.0128,-1.4684,0;-.6284,-1.7666,0;.5,4.0104,0;-.5,4.0104,0;2.3673,-2.2567,0;3.1339,-1.6146,0;.5,3.0104,0;-.5,3.0104,0;1.2503,-2.4525,0;

Duplicates CHEMBL5196794_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196794_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196794_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196794_s0_p0.sdf

Formula	C₂₄H₃₂N₂O
MW	364.53
InChIKey	GNCWJXXWGCIBCY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	4.6312
PSA	23.55
MR	116.565
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.35653
PM7_Total_Energy_ev	-4047.53747
PM7_Electronic_Energy_ev	-36086.04132
PM7_Dipole_Debye	5.27648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.471
PM7_LUMO_Energy_ev	-0.069
PM7_COSMO_Area_square_ang	411.34
PM7_COSMO_Volue_cubic_ang	490.9
PM7_Electron_Affinity_ev	0.069
PM7_Ionization_Energy_ev	8.471
PM7_Energy_Gap_ev	8.402
PM7_Global_Hardness_ev	4.201
PM7_Global_Softness_ev	0.23803856224708403
PM7_Chemical_Potential_ev	-4.27
PM7_Electronigativity_ev	4.27
PM7_Back_Donation_Energy_ev	-1.05025
PM7_Electrophilicity_ev	2.170066650797429
OPENEYE_Name	~{N}-[(1~{S})-1-phenylethyl]-~{N}-[1-(2-phenylethyl)-4-piperidyl]propanamide
SMILES	c1ccc(cc1)CCN2CCC(CC2)N(C(=O)CC)C(c3ccccc3)C
Canonical_SMILES	CCC(=O)N([C@H](c1ccccc1)C)C1CCN(CC1)CCc1ccccc1
InChI	1/C24H32N2O/c1-3-24(27)26(20(2)22-12-8-5-9-13-22)23-15-18-25(19-16-23)17-14-21-10-6-4-7-11-21/h4-13,20,23H,3,14-19H2,1-2H3
InChI_3D	1S/C24H32N2O/c1-3-24(27)26(20(2)22-12-8-5-9-13-22)23-15-18-25(19-16-23)17-14-21-10-6-4-7-11-21/h4-13,20,23H,3,14-19H2,1-2H3/t20-/m0/s1
AuxInfo	1/0/N:19,20,22,1,2,3,4,5,6,7,8,9,10,21,14,15,23,16,17,24,11,12,18,13,25,26,27/E:(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;;s11;s13s19;s21;s12s20;s16s17s23;s13s18s24;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:0,7.0208,0;-.5089,-5.8134,0;.8675,6.5233,0;-.8675,6.5233,0;-1.1532,-5.0486,0;.4766,-5.6436,0;.8675,5.5181,0;-.8675,5.5181,0;-.8085,-4.1043,0;.8213,-4.6993,0;0,5.0104,0;.1805,-3.9249,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.3926,-2.7023,0;-.1587,-1.9381,0;0,4.0104,0;2.7506,-1.9356,0;0,3.0104,0;.7807,-2.281,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;0,7.5208,0;-.6804,-6.2831,0;1.3001,6.7739,0;-1.3002,6.7739,0;-1.6455,-5.1356,0;.7971,-6.0274,0;1.3012,5.2694,0;-1.3012,5.2694,0;-1.1306,-3.7219,0;1.3141,-4.6144,0;-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;3.776,-2.3813,0;3.0093,-3.0233,0;3.7137,-3.0856,0;-.3302,-2.4078,0;.0128,-1.4684,0;-.6284,-1.7666,0;.5,4.0104,0;-.5,4.0104,0;2.3673,-2.2567,0;3.1339,-1.6146,0;.5,3.0104,0;-.5,3.0104,0;1.2503,-2.4525,0;
Duplicates	CHEMBL5196794_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196794_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196794_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196794_s0_p0.sdf