CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100111_s0_p0 (115)

Formula C₂₄H₃₂N₂O₂

MW 380.53

InChIKey ZKHJYMVGYOEDCF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 3.9455

PSA 32.78

MR 119.188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.09142

PM7_Total_Energy_ev -4342.33394

PM7_Electronic_Energy_ev -38841.99611

PM7_Dipole_Debye 5.28171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 417.85

PM7_COSMO_Volue_cubic_ang 505.37

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 8.449

PM7_Global_Hardness_ev 4.2245

PM7_Global_Softness_ev 0.23671440407148775

PM7_Chemical_Potential_ev -4.4075

PM7_Electronigativity_ev 4.4075

PM7_Back_Donation_Energy_ev -1.056125

PM7_Electrophilicity_ev 2.299213664338975

OPENEYE_Name (2~{S})-2-methoxy-~{N}-[(1~{S},3~{S},4~{S})-3-methyl-1-(2-phenylethyl)-4-piperidyl]-~{N}-phenyl-propanamide

SMILES c1ccc(cc1)CCN2CCC(C(C2)C)N(c3ccccc3)C(=O)C(C)OC

Canonical_SMILES CO[C@H](C(=O)N([C@H]1CCN(C[C@@H]1C)CCc1ccccc1)c1ccccc1)C

InChI 1/C24H32N2O2/c1-19-18-25(16-14-21-10-6-4-7-11-21)17-15-23(19)26(24(27)20(2)28-3)22-12-8-5-9-13-22/h4-13,19-20,23H,14-18H2,1-3H3

InChI_3D 1S/C24H32N2O2/c1-19-18-25(16-14-21-10-6-4-7-11-21)17-15-23(19)26(24(27)20(2)28-3)22-12-8-5-9-13-22/h4-13,19-20,23H,14-18H2,1-3H3/t19-,20-,23-/m0/s1

AuxInfo 1/0/N:19,20,21,1,2,3,4,5,6,7,8,9,10,22,14,23,15,16,17,24,11,12,18,13,25,26,27,28/E:(6,7)(8,9)(10,11)(12,13)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;s16;s14s17;s17;;;s11;s22;s13s20;s15s16s23;s12s13s18;d13;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;/rC:0,7.0208,0;.166,-4.874,0;.8675,6.5233,0;-.8675,6.5233,0;.8103,-4.1092,0;-.8195,-4.7042,0;.8675,5.5181,0;-.8675,5.5181,0;.4655,-3.165,0;-1.1642,-3.76,0;0,5.0104,0;-.5235,-2.9855,0;-2.1086,-1.169,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;-3.3926,-2.7023,0;-4.2839,-.6515,0;0,4.0104,0;0,3.0104,0;-2.7506,-1.9356,0;0,2.0104,0;-1.1236,-1.3417,0;-2.4515,-.2296,0;-3.5173,-1.2936,0;0,7.5208,0;.3374,-5.3437,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.3026,-4.1963,0;-1.14,-5.088,0;1.3012,5.2694,0;-1.3012,5.2694,0;.7877,-2.7826,0;-1.657,-3.6751,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.321,-.3833,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-3.776,-2.3813,0;-3.0093,-3.0233,0;-3.7137,-3.0856,0;-3.9629,-.2682,0;-4.605,-1.0349,0;-4.6673,-.3305,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-2.3673,-2.2567,0;

Duplicates CHEMBL100111_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100111_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100111_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100111_s0_p0.sdf

Formula	C₂₄H₃₂N₂O₂
MW	380.53
InChIKey	ZKHJYMVGYOEDCF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	3.9455
PSA	32.78
MR	119.188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.09142
PM7_Total_Energy_ev	-4342.33394
PM7_Electronic_Energy_ev	-38841.99611
PM7_Dipole_Debye	5.28171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	417.85
PM7_COSMO_Volue_cubic_ang	505.37
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	8.449
PM7_Global_Hardness_ev	4.2245
PM7_Global_Softness_ev	0.23671440407148775
PM7_Chemical_Potential_ev	-4.4075
PM7_Electronigativity_ev	4.4075
PM7_Back_Donation_Energy_ev	-1.056125
PM7_Electrophilicity_ev	2.299213664338975
OPENEYE_Name	(2~{S})-2-methoxy-~{N}-[(1~{S},3~{S},4~{S})-3-methyl-1-(2-phenylethyl)-4-piperidyl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)CCN2CCC(C(C2)C)N(c3ccccc3)C(=O)C(C)OC
Canonical_SMILES	CO[C@H](C(=O)N([C@H]1CCN(C[C@@H]1C)CCc1ccccc1)c1ccccc1)C
InChI	1/C24H32N2O2/c1-19-18-25(16-14-21-10-6-4-7-11-21)17-15-23(19)26(24(27)20(2)28-3)22-12-8-5-9-13-22/h4-13,19-20,23H,14-18H2,1-3H3
InChI_3D	1S/C24H32N2O2/c1-19-18-25(16-14-21-10-6-4-7-11-21)17-15-23(19)26(24(27)20(2)28-3)22-12-8-5-9-13-22/h4-13,19-20,23H,14-18H2,1-3H3/t19-,20-,23-/m0/s1
AuxInfo	1/0/N:19,20,21,1,2,3,4,5,6,7,8,9,10,22,14,23,15,16,17,24,11,12,18,13,25,26,27,28/E:(6,7)(8,9)(10,11)(12,13)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;s16;s14s17;s17;;;s11;s22;s13s20;s15s16s23;s12s13s18;d13;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;/rC:0,7.0208,0;.166,-4.874,0;.8675,6.5233,0;-.8675,6.5233,0;.8103,-4.1092,0;-.8195,-4.7042,0;.8675,5.5181,0;-.8675,5.5181,0;.4655,-3.165,0;-1.1642,-3.76,0;0,5.0104,0;-.5235,-2.9855,0;-2.1086,-1.169,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;-3.3926,-2.7023,0;-4.2839,-.6515,0;0,4.0104,0;0,3.0104,0;-2.7506,-1.9356,0;0,2.0104,0;-1.1236,-1.3417,0;-2.4515,-.2296,0;-3.5173,-1.2936,0;0,7.5208,0;.3374,-5.3437,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.3026,-4.1963,0;-1.14,-5.088,0;1.3012,5.2694,0;-1.3012,5.2694,0;.7877,-2.7826,0;-1.657,-3.6751,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.321,-.3833,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-3.776,-2.3813,0;-3.0093,-3.0233,0;-3.7137,-3.0856,0;-3.9629,-.2682,0;-4.605,-1.0349,0;-4.6673,-.3305,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-2.3673,-2.2567,0;
Duplicates	CHEMBL100111_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100111_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100111_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100111_s0_p0.sdf