CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01081_p0 (1263)

Formula C₃₀H₃₂N₂O₂

MW 452.6

InChIKey HYPPXZBJBPSRLK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.4

logP 5.42118

PSA 53.33

MR 138.756

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.90629

PM7_Total_Energy_ev -5078.41176

PM7_Electronic_Energy_ev -48713.66641

PM7_Dipole_Debye 4.16763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev -0.132

PM7_COSMO_Area_square_ang 483.3

PM7_COSMO_Volue_cubic_ang 582.29

PM7_Electron_Affinity_ev 0.132

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -4.468

PM7_Electronigativity_ev 4.468

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 2.302009225092251

OPENEYE_Name ethyl 1-(3-cyano-3,3-diphenyl-propyl)-4-phenyl-piperidine-4-carboxylate

SMILES C(#N)C(c1ccccc1)(c2ccccc2)CCN3CCC(CC3)(c4ccccc4)C(=O)OCC

Canonical_SMILES CCOC(=O)C1(CCN(CC1)CCC(c1ccccc1)(c1ccccc1)C#N)c1ccccc1

InChI 1/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3

InChI_3D 1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3

AuxInfo 1/0/N:26,29,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,21,22,27,23,24,28,1,17,18,19,20,25,30,31,32,33,34/E:(4,5)(6,7)(8,9,10,11)(12,13)(14,15,16,17)(18,19)(21,22)(26,27)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;d11s12;d13s14;d15s16;;;;s21;s22;s17s20s21s22;;;s27;s26;s1s18s19s27;t1;s23s24s28;d20;s20s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s28;s28;s29;s29;/rC:0,6.0104,0;2.4144,-2.883,0;3.7604,5.0104,0;-3.7604,5.0104,0;1.4298,-3.0585,0;2.76,-1.9446,0;3.2629,4.1429,0;3.2629,5.8779,0;-3.2629,5.8779,0;-3.2629,4.1429,0;.7845,-2.2879,0;2.1146,-1.1739,0;2.2577,4.1429,0;2.2577,5.8779,0;-2.2577,5.8779,0;-2.2577,4.1429,0;1.1236,-1.3417,0;1.75,5.0104,0;-1.75,5.0104,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;0,4.0104,0;0,3.0104,0;-1.4227,-3.0477,0;0,5.0104,0;0,7.0104,0;0,2.0104,0;-2.1086,-1.169,0;-.7807,-2.281,0;2.7354,-3.2663,0;4.2604,5.0104,0;-4.2604,5.0104,0;1.2591,-3.5285,0;3.2526,-1.8589,0;3.5135,3.7103,0;3.5135,6.3105,0;-3.5135,6.3105,0;-3.5135,3.7102,0;.2922,-2.3757,0;2.2875,-.7048,0;2.009,3.7092,0;2.009,6.3116,0;-2.009,6.3116,0;-2.009,3.7092,0;-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;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;

Duplicates DB01081_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01081_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01081_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01081_p0.sdf

Formula	C₃₀H₃₂N₂O₂
MW	452.6
InChIKey	HYPPXZBJBPSRLK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.4
logP	5.42118
PSA	53.33
MR	138.756
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.90629
PM7_Total_Energy_ev	-5078.41176
PM7_Electronic_Energy_ev	-48713.66641
PM7_Dipole_Debye	4.16763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	-0.132
PM7_COSMO_Area_square_ang	483.3
PM7_COSMO_Volue_cubic_ang	582.29
PM7_Electron_Affinity_ev	0.132
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-4.468
PM7_Electronigativity_ev	4.468
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	2.302009225092251
OPENEYE_Name	ethyl 1-(3-cyano-3,3-diphenyl-propyl)-4-phenyl-piperidine-4-carboxylate
SMILES	C(#N)C(c1ccccc1)(c2ccccc2)CCN3CCC(CC3)(c4ccccc4)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1(CCN(CC1)CCC(c1ccccc1)(c1ccccc1)C#N)c1ccccc1
InChI	1/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3
InChI_3D	1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3
AuxInfo	1/0/N:26,29,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,21,22,27,23,24,28,1,17,18,19,20,25,30,31,32,33,34/E:(4,5)(6,7)(8,9,10,11)(12,13)(14,15,16,17)(18,19)(21,22)(26,27)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;d11s12;d13s14;d15s16;;;;s21;s22;s17s20s21s22;;;s27;s26;s1s18s19s27;t1;s23s24s28;d20;s20s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s28;s28;s29;s29;/rC:0,6.0104,0;2.4144,-2.883,0;3.7604,5.0104,0;-3.7604,5.0104,0;1.4298,-3.0585,0;2.76,-1.9446,0;3.2629,4.1429,0;3.2629,5.8779,0;-3.2629,5.8779,0;-3.2629,4.1429,0;.7845,-2.2879,0;2.1146,-1.1739,0;2.2577,4.1429,0;2.2577,5.8779,0;-2.2577,5.8779,0;-2.2577,4.1429,0;1.1236,-1.3417,0;1.75,5.0104,0;-1.75,5.0104,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;0,4.0104,0;0,3.0104,0;-1.4227,-3.0477,0;0,5.0104,0;0,7.0104,0;0,2.0104,0;-2.1086,-1.169,0;-.7807,-2.281,0;2.7354,-3.2663,0;4.2604,5.0104,0;-4.2604,5.0104,0;1.2591,-3.5285,0;3.2526,-1.8589,0;3.5135,3.7103,0;3.5135,6.3105,0;-3.5135,6.3105,0;-3.5135,3.7102,0;.2922,-2.3757,0;2.2875,-.7048,0;2.009,3.7092,0;2.009,6.3116,0;-2.009,6.3116,0;-2.009,3.7092,0;-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;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;
Duplicates	DB01081_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01081_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01081_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01081_p0.sdf