CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188409_p0 (2530384)

Formula C₂₄H₃₂N₂O

MW 364.53

InChIKey QANKPCFFLUNJJN-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 2

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 4.36

logP 4.1127

PSA 23.55

MR 116.565

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.57825

PM7_Total_Energy_ev -4047.71485

PM7_Electronic_Energy_ev -34793.80611

PM7_Dipole_Debye 5.02646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.578

PM7_LUMO_Energy_ev -0.001

PM7_COSMO_Area_square_ang 426.44

PM7_COSMO_Volue_cubic_ang 490.72

PM7_Electron_Affinity_ev 0.001

PM7_Ionization_Energy_ev 8.578

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.2895

PM7_Electronigativity_ev 4.2895

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.1452501165908826

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

SMILES c1ccc(cc1)CCN2CCC(CC2)N(C(=O)CC)CCc3ccccc3

Canonical_SMILES CCC(=O)N(C1CCN(CC1)CCc1ccccc1)CCc1ccccc1

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

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

AuxInfo 1/0/N:19,22,1,2,3,4,5,6,7,8,9,10,20,21,14,15,23,16,17,24,11,12,18,13,25,26,27/E:(5,6)(7,8)(9,10)(11,12)(15,16)(18,19)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s12;s13s19;s20;s21;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;s21;s21;s22;s22;s23;s23;s24;s24;/rC:0,7.0208,0;6.0587,-.4764,0;.8675,6.5233,0;-.8675,6.5233,0;5.7185,-1.4168,0;5.4189,.2922,0;.8675,5.5181,0;-.8675,5.5181,0;4.7284,-1.5904,0;4.4288,.1186,0;0,5.0104,0;4.0785,-.8236,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1893,-2.6264,0;0,4.0104,0;3.0935,-.9963,0;-.2043,-2.4537,0;0,3.0104,0;2.1086,-1.169,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;0,7.5208,0;6.5512,-.39,0;1.3001,6.7739,0;-1.3002,6.7739,0;6.0401,-1.7996,0;5.591,.7616,0;1.3012,5.2694,0;-1.3012,5.2694,0;4.5583,-2.0606,0;4.1089,.5028,0;-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;-1.103,-3.1189,0;-1.2756,-2.1339,0;-1.6818,-2.7128,0;.5,4.0104,0;-.5,4.0104,0;3.1799,-1.4888,0;3.0072,-.5038,0;-.118,-2.9462,0;-.2907,-1.9612,0;.5,3.0104,0;-.5,3.0104,0;2.1949,-1.6615,0;2.0222,-.6765,0;

Duplicates CHEMBL5188409_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188409_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188409_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188409_p0.sdf

Formula	C₂₄H₃₂N₂O
MW	364.53
InChIKey	QANKPCFFLUNJJN-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	2
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	4.36
logP	4.1127
PSA	23.55
MR	116.565
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.57825
PM7_Total_Energy_ev	-4047.71485
PM7_Electronic_Energy_ev	-34793.80611
PM7_Dipole_Debye	5.02646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.578
PM7_LUMO_Energy_ev	-0.001
PM7_COSMO_Area_square_ang	426.44
PM7_COSMO_Volue_cubic_ang	490.72
PM7_Electron_Affinity_ev	0.001
PM7_Ionization_Energy_ev	8.578
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.2895
PM7_Electronigativity_ev	4.2895
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.1452501165908826
OPENEYE_Name	~{N}-(2-phenylethyl)-~{N}-[1-(2-phenylethyl)-4-piperidyl]propanamide
SMILES	c1ccc(cc1)CCN2CCC(CC2)N(C(=O)CC)CCc3ccccc3
Canonical_SMILES	CCC(=O)N(C1CCN(CC1)CCc1ccccc1)CCc1ccccc1
InChI	1/C24H32N2O/c1-2-24(27)26(20-14-22-11-7-4-8-12-22)23-15-18-25(19-16-23)17-13-21-9-5-3-6-10-21/h3-12,23H,2,13-20H2,1H3
InChI_3D	1S/C24H32N2O/c1-2-24(27)26(20-14-22-11-7-4-8-12-22)23-15-18-25(19-16-23)17-13-21-9-5-3-6-10-21/h3-12,23H,2,13-20H2,1H3
AuxInfo	1/0/N:19,22,1,2,3,4,5,6,7,8,9,10,20,21,14,15,23,16,17,24,11,12,18,13,25,26,27/E:(5,6)(7,8)(9,10)(11,12)(15,16)(18,19)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s12;s13s19;s20;s21;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;s21;s21;s22;s22;s23;s23;s24;s24;/rC:0,7.0208,0;6.0587,-.4764,0;.8675,6.5233,0;-.8675,6.5233,0;5.7185,-1.4168,0;5.4189,.2922,0;.8675,5.5181,0;-.8675,5.5181,0;4.7284,-1.5904,0;4.4288,.1186,0;0,5.0104,0;4.0785,-.8236,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1893,-2.6264,0;0,4.0104,0;3.0935,-.9963,0;-.2043,-2.4537,0;0,3.0104,0;2.1086,-1.169,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;0,7.5208,0;6.5512,-.39,0;1.3001,6.7739,0;-1.3002,6.7739,0;6.0401,-1.7996,0;5.591,.7616,0;1.3012,5.2694,0;-1.3012,5.2694,0;4.5583,-2.0606,0;4.1089,.5028,0;-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;-1.103,-3.1189,0;-1.2756,-2.1339,0;-1.6818,-2.7128,0;.5,4.0104,0;-.5,4.0104,0;3.1799,-1.4888,0;3.0072,-.5038,0;-.118,-2.9462,0;-.2907,-1.9612,0;.5,3.0104,0;-.5,3.0104,0;2.1949,-1.6615,0;2.0222,-.6765,0;
Duplicates	CHEMBL5188409_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188409_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188409_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188409_p0.sdf