CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09169_p0 (8797)

Formula C₂₅H₃₂N₂O

MW 376.54

InChIKey BZXKQFFMDLTPJL-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 9

Unbranched_Chain 3

Chiral_Centers 2

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 4.88

logP 4.8768

PSA 23.55

MR 122.436

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.93917

PM7_Total_Energy_ev -4169.62012

PM7_Electronic_Energy_ev -37889.97573

PM7_Dipole_Debye 4.7604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.59

PM7_LUMO_Energy_ev -0.176

PM7_COSMO_Area_square_ang 417.6

PM7_COSMO_Volue_cubic_ang 504.93

PM7_Electron_Affinity_ev 0.176

PM7_Ionization_Energy_ev 8.59

PM7_Energy_Gap_ev 8.414

PM7_Global_Hardness_ev 4.207

PM7_Global_Softness_ev 0.2376990729736154

PM7_Chemical_Potential_ev -4.383

PM7_Electronigativity_ev 4.383

PM7_Back_Donation_Energy_ev -1.05175

PM7_Electrophilicity_ev 2.2831814832422155

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

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

Canonical_SMILES C=CC[C@H]1CN(CCc2ccccc2)CC[C@H]1N(c1ccccc1)C(=O)CC

InChI 1/C25H32N2O/c1-3-11-22-20-26(18-16-21-12-7-5-8-13-21)19-17-24(22)27(25(28)4-2)23-14-9-6-10-15-23/h3,5-10,12-15,22,24H,1,4,11,16-20H2,2H3

InChI_3D 1S/C25H32N2O/c1-3-11-22-20-26(18-16-21-12-7-5-8-13-21)19-17-24(22)27(25(28)4-2)23-14-9-6-10-15-23/h3,5-10,12-15,22,24H,1,4,11,16-20H2,2H3/t22-,24+/m0/s1

AuxInfo 1/0/N:13,21,14,24,1,2,3,4,5,6,23,7,8,9,10,22,16,25,17,18,11,19,12,20,15,26,27,28/E:(7,8)(9,10)(12,13)(14,15)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;;s16;;s18;s16s19;;s11;s14s19;s15s21;s22;s17s18s25;s12s15s20;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:0,7.0208,0;-.6475,-4.299,0;.8675,6.5233,0;-.8675,6.5233,0;-1.2918,-3.5342,0;.338,-4.1292,0;.8675,5.5181,0;-.8675,5.5181,0;-.9471,-2.59,0;.6827,-3.185,0;0,5.0104,0;.0419,-2.4105,0;3.9191,1.9118,0;3.5762,.9724,0;1.627,-.594,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.9111,-2.1273,0;0,4.0104,0;2.5912,.7997,0;2.2691,-1.3606,0;0,3.0104,0;0,2.0104,0;.642,-.7667,0;1.97,.3454,0;0,7.5208,0;-.819,-4.7687,0;1.3001,6.7739,0;-1.3002,6.7739,0;-1.7842,-3.6213,0;.6585,-4.513,0;1.3012,5.2694,0;-1.3012,5.2694,0;-1.2692,-2.2076,0;1.1755,-3.1001,0;3.5981,2.2951,0;4.4116,1.9981,0;3.8972,.5891,0;-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;2.5278,-2.4483,0;3.2944,-1.8063,0;3.2321,-2.5106,0;.5,4.0104,0;-.5,4.0104,0;2.6776,.3072,0;2.5049,1.2922,0;1.8857,-1.6817,0;2.6524,-1.0396,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates DB09169_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09169_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09169_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09169_p0.sdf

Formula	C₂₅H₃₂N₂O
MW	376.54
InChIKey	BZXKQFFMDLTPJL-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	9
Unbranched_Chain	3
Chiral_Centers	2
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	4.88
logP	4.8768
PSA	23.55
MR	122.436
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.93917
PM7_Total_Energy_ev	-4169.62012
PM7_Electronic_Energy_ev	-37889.97573
PM7_Dipole_Debye	4.7604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.59
PM7_LUMO_Energy_ev	-0.176
PM7_COSMO_Area_square_ang	417.6
PM7_COSMO_Volue_cubic_ang	504.93
PM7_Electron_Affinity_ev	0.176
PM7_Ionization_Energy_ev	8.59
PM7_Energy_Gap_ev	8.414
PM7_Global_Hardness_ev	4.207
PM7_Global_Softness_ev	0.2376990729736154
PM7_Chemical_Potential_ev	-4.383
PM7_Electronigativity_ev	4.383
PM7_Back_Donation_Energy_ev	-1.05175
PM7_Electrophilicity_ev	2.2831814832422155
OPENEYE_Name	~{N}-[(1~{R},3~{S},4~{R})-3-allyl-1-(2-phenylethyl)-4-piperidyl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)CCN2CCC(C(C2)CC=C)N(c3ccccc3)C(=O)CC
Canonical_SMILES	C=CC[C@H]1CN(CCc2ccccc2)CC[C@H]1N(c1ccccc1)C(=O)CC
InChI	1/C25H32N2O/c1-3-11-22-20-26(18-16-21-12-7-5-8-13-21)19-17-24(22)27(25(28)4-2)23-14-9-6-10-15-23/h3,5-10,12-15,22,24H,1,4,11,16-20H2,2H3
InChI_3D	1S/C25H32N2O/c1-3-11-22-20-26(18-16-21-12-7-5-8-13-21)19-17-24(22)27(25(28)4-2)23-14-9-6-10-15-23/h3,5-10,12-15,22,24H,1,4,11,16-20H2,2H3/t22-,24+/m0/s1
AuxInfo	1/0/N:13,21,14,24,1,2,3,4,5,6,23,7,8,9,10,22,16,25,17,18,11,19,12,20,15,26,27,28/E:(7,8)(9,10)(12,13)(14,15)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;;s16;;s18;s16s19;;s11;s14s19;s15s21;s22;s17s18s25;s12s15s20;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:0,7.0208,0;-.6475,-4.299,0;.8675,6.5233,0;-.8675,6.5233,0;-1.2918,-3.5342,0;.338,-4.1292,0;.8675,5.5181,0;-.8675,5.5181,0;-.9471,-2.59,0;.6827,-3.185,0;0,5.0104,0;.0419,-2.4105,0;3.9191,1.9118,0;3.5762,.9724,0;1.627,-.594,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.9111,-2.1273,0;0,4.0104,0;2.5912,.7997,0;2.2691,-1.3606,0;0,3.0104,0;0,2.0104,0;.642,-.7667,0;1.97,.3454,0;0,7.5208,0;-.819,-4.7687,0;1.3001,6.7739,0;-1.3002,6.7739,0;-1.7842,-3.6213,0;.6585,-4.513,0;1.3012,5.2694,0;-1.3012,5.2694,0;-1.2692,-2.2076,0;1.1755,-3.1001,0;3.5981,2.2951,0;4.4116,1.9981,0;3.8972,.5891,0;-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;2.5278,-2.4483,0;3.2944,-1.8063,0;3.2321,-2.5106,0;.5,4.0104,0;-.5,4.0104,0;2.6776,.3072,0;2.5049,1.2922,0;1.8857,-1.6817,0;2.6524,-1.0396,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	DB09169_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09169_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09169_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09169_p0.sdf