CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187144_p0 (2529040)

Formula C₂₄H₃₂N₂O

MW 364.53

InChIKey VPRRJRDVBHZDIE-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 9

Unbranched_Chain 3

Chiral_Centers 0

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 4.77

logP 4.4603

PSA 23.55

MR 116.565

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.071

PM7_Total_Energy_ev -4047.69961

PM7_Electronic_Energy_ev -35402.39832

PM7_Dipole_Debye 4.49628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.941

PM7_LUMO_Energy_ev 0.147

PM7_COSMO_Area_square_ang 420.94

PM7_COSMO_Volue_cubic_ang 488.96

PM7_Electron_Affinity_ev -0.147

PM7_Ionization_Energy_ev 8.941

PM7_Energy_Gap_ev 9.088

PM7_Global_Hardness_ev 4.544

PM7_Global_Softness_ev 0.22007042253521128

PM7_Chemical_Potential_ev -4.397

PM7_Electronigativity_ev 4.397

PM7_Back_Donation_Energy_ev -1.136

PM7_Electrophilicity_ev 2.1273777508802816

OPENEYE_Name ~{N}-benzyl-~{N}-[1-(2-phenylethyl)-4-piperidyl]butanamide

SMILES c1ccc(cc1)CCN2CCC(CC2)N(C(=O)CCC)Cc3ccccc3

Canonical_SMILES CCCC(=O)N(C1CCN(CC1)CCc1ccccc1)Cc1ccccc1

InChI 1/C24H32N2O/c1-2-9-24(27)26(20-22-12-7-4-8-13-22)23-15-18-25(19-16-23)17-14-21-10-5-3-6-11-21/h3-8,10-13,23H,2,9,14-20H2,1H3

InChI_3D 1S/C24H32N2O/c1-2-9-24(27)26(20-22-12-7-4-8-13-22)23-15-18-25(19-16-23)17-14-21-10-5-3-6-11-21/h3-8,10-13,23H,2,9,14-20H2,1H3

AuxInfo 1/0/N:19,23,1,2,3,4,5,6,22,7,8,9,10,20,14,15,24,16,17,21,11,12,18,13,25,26,27/E:(5,6)(7,8)(10,11)(12,13)(15,16)(18,19)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s12;s13;s19s22;s20;s16s17s24;s13s18s21;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;s21;s21;s22;s22;s23;s23;s24;s24;/rC:0,7.0208,0;5.0737,-.6491,0;.8675,6.5233,0;-.8675,6.5233,0;4.7335,-1.5895,0;4.4339,.1195,0;.8675,5.5181,0;-.8675,5.5181,0;3.7434,-1.7631,0;3.4438,-.0541,0;0,5.0104,0;3.0935,-.9963,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.1743,-2.7991,0;0,4.0104,0;2.1086,-1.169,0;-.2043,-2.4537,0;-1.1893,-2.6264,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;0,7.5208,0;5.5662,-.5627,0;1.3001,6.7739,0;-1.3002,6.7739,0;5.0551,-1.9723,0;4.606,.5889,0;1.3012,5.2694,0;-1.3012,5.2694,0;3.5733,-2.2332,0;3.1239,.3301,0;-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;-2.0879,-3.2916,0;-2.2606,-2.3066,0;-2.6668,-2.8855,0;.5,4.0104,0;-.5,4.0104,0;2.1949,-1.6615,0;2.0222,-.6765,0;-.118,-2.9462,0;-.2907,-1.9612,0;-1.2756,-2.1339,0;-1.103,-3.1189,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL5187144_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187144_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187144_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187144_p0.sdf

Formula	C₂₄H₃₂N₂O
MW	364.53
InChIKey	VPRRJRDVBHZDIE-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	9
Unbranched_Chain	3
Chiral_Centers	0
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	4.77
logP	4.4603
PSA	23.55
MR	116.565
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.071
PM7_Total_Energy_ev	-4047.69961
PM7_Electronic_Energy_ev	-35402.39832
PM7_Dipole_Debye	4.49628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.941
PM7_LUMO_Energy_ev	0.147
PM7_COSMO_Area_square_ang	420.94
PM7_COSMO_Volue_cubic_ang	488.96
PM7_Electron_Affinity_ev	-0.147
PM7_Ionization_Energy_ev	8.941
PM7_Energy_Gap_ev	9.088
PM7_Global_Hardness_ev	4.544
PM7_Global_Softness_ev	0.22007042253521128
PM7_Chemical_Potential_ev	-4.397
PM7_Electronigativity_ev	4.397
PM7_Back_Donation_Energy_ev	-1.136
PM7_Electrophilicity_ev	2.1273777508802816
OPENEYE_Name	~{N}-benzyl-~{N}-[1-(2-phenylethyl)-4-piperidyl]butanamide
SMILES	c1ccc(cc1)CCN2CCC(CC2)N(C(=O)CCC)Cc3ccccc3
Canonical_SMILES	CCCC(=O)N(C1CCN(CC1)CCc1ccccc1)Cc1ccccc1
InChI	1/C24H32N2O/c1-2-9-24(27)26(20-22-12-7-4-8-13-22)23-15-18-25(19-16-23)17-14-21-10-5-3-6-11-21/h3-8,10-13,23H,2,9,14-20H2,1H3
InChI_3D	1S/C24H32N2O/c1-2-9-24(27)26(20-22-12-7-4-8-13-22)23-15-18-25(19-16-23)17-14-21-10-5-3-6-11-21/h3-8,10-13,23H,2,9,14-20H2,1H3
AuxInfo	1/0/N:19,23,1,2,3,4,5,6,22,7,8,9,10,20,14,15,24,16,17,21,11,12,18,13,25,26,27/E:(5,6)(7,8)(10,11)(12,13)(15,16)(18,19)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s12;s13;s19s22;s20;s16s17s24;s13s18s21;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;s21;s21;s22;s22;s23;s23;s24;s24;/rC:0,7.0208,0;5.0737,-.6491,0;.8675,6.5233,0;-.8675,6.5233,0;4.7335,-1.5895,0;4.4339,.1195,0;.8675,5.5181,0;-.8675,5.5181,0;3.7434,-1.7631,0;3.4438,-.0541,0;0,5.0104,0;3.0935,-.9963,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.1743,-2.7991,0;0,4.0104,0;2.1086,-1.169,0;-.2043,-2.4537,0;-1.1893,-2.6264,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;0,7.5208,0;5.5662,-.5627,0;1.3001,6.7739,0;-1.3002,6.7739,0;5.0551,-1.9723,0;4.606,.5889,0;1.3012,5.2694,0;-1.3012,5.2694,0;3.5733,-2.2332,0;3.1239,.3301,0;-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;-2.0879,-3.2916,0;-2.2606,-2.3066,0;-2.6668,-2.8855,0;.5,4.0104,0;-.5,4.0104,0;2.1949,-1.6615,0;2.0222,-.6765,0;-.118,-2.9462,0;-.2907,-1.9612,0;-1.2756,-2.1339,0;-1.103,-3.1189,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL5187144_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187144_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187144_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187144_p0.sdf