CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01081_p7 (1264)

Formula C₃₀H₃₃N₂O₂

MW 453.6

InChIKey HYPPXZBJBPSRLK-JHTGFHBUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.4

logP 5.63538

PSA 54.53

MR 139.719

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.85591

PM7_Total_Energy_ev -5085.82514

PM7_Electronic_Energy_ev -49251.6573

PM7_Dipole_Debye 6.77156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.023

PM7_LUMO_Energy_ev -3.522

PM7_COSMO_Area_square_ang 481.96

PM7_COSMO_Volue_cubic_ang 588.86

PM7_Electron_Affinity_ev 3.522

PM7_Ionization_Energy_ev 12.023

PM7_Energy_Gap_ev 8.501

PM7_Global_Hardness_ev 4.2505

PM7_Global_Softness_ev 0.23526643924244206

PM7_Chemical_Potential_ev -7.7725

PM7_Electronigativity_ev 7.7725

PM7_Back_Donation_Energy_ev -1.062625

PM7_Electrophilicity_ev 7.1064293906599225

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

SMILES C(#N)C(c1ccccc1)(c2ccccc2)CC[NH+]3CCC(CC3)(c4ccccc4)C(=O)OCC

Canonical_SMILES CCOC(=O)[C@@]1(CC[N@@H+](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/p+1/fC30H33N2O2/h32H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-3.0604,5.6431,0;2.4144,-2.883,0;.4598,7.3011,0;-5.292,2.4555,0;1.4298,-3.0585,0;2.76,-1.9446,0;.6382,6.3171,0;-.4796,7.644,0;-5.4704,3.4395,0;-4.3526,2.1126,0;.7845,-2.2879,0;2.1146,-1.1739,0;-.1305,5.6695,0;-1.2484,6.9964,0;-4.7017,4.0871,0;-3.5838,2.7603,0;1.1236,-1.3417,0;-1.0777,6.0058,0;-3.7545,3.7508,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.4227,-3.0477,0;-2.4161,4.8783,0;-3.7047,6.4079,0;0,2.0104,0;-2.1086,-1.169,0;-.7807,-2.281,0;2.7354,-3.2663,0;.8422,7.6233,0;-5.6744,2.1334,0;1.2591,-3.5285,0;3.2526,-1.8589,0;1.1086,6.1477,0;-.5667,8.1364,0;-5.9408,3.6089,0;-4.2655,1.6203,0;.2922,-2.3757,0;2.2875,-.7048,0;-.0413,5.1775,0;-1.7181,7.1679,0;-4.7909,4.5791,0;-3.1141,2.5888,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;.3221,2.3928,0;

Duplicates DB01081_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01081_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01081_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01081_p7.sdf

Formula	C₃₀H₃₃N₂O₂
MW	453.6
InChIKey	HYPPXZBJBPSRLK-JHTGFHBUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.4
logP	5.63538
PSA	54.53
MR	139.719
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.85591
PM7_Total_Energy_ev	-5085.82514
PM7_Electronic_Energy_ev	-49251.6573
PM7_Dipole_Debye	6.77156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.023
PM7_LUMO_Energy_ev	-3.522
PM7_COSMO_Area_square_ang	481.96
PM7_COSMO_Volue_cubic_ang	588.86
PM7_Electron_Affinity_ev	3.522
PM7_Ionization_Energy_ev	12.023
PM7_Energy_Gap_ev	8.501
PM7_Global_Hardness_ev	4.2505
PM7_Global_Softness_ev	0.23526643924244206
PM7_Chemical_Potential_ev	-7.7725
PM7_Electronigativity_ev	7.7725
PM7_Back_Donation_Energy_ev	-1.062625
PM7_Electrophilicity_ev	7.1064293906599225
OPENEYE_Name	ethyl 1-(3-cyano-3,3-diphenyl-propyl)-4-phenyl-piperidin-1-ium-4-carboxylate
SMILES	C(#N)C(c1ccccc1)(c2ccccc2)CC[NH+]3CCC(CC3)(c4ccccc4)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@@]1(CC[N@@H+](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/p+1/fC30H33N2O2/h32H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-3.0604,5.6431,0;2.4144,-2.883,0;.4598,7.3011,0;-5.292,2.4555,0;1.4298,-3.0585,0;2.76,-1.9446,0;.6382,6.3171,0;-.4796,7.644,0;-5.4704,3.4395,0;-4.3526,2.1126,0;.7845,-2.2879,0;2.1146,-1.1739,0;-.1305,5.6695,0;-1.2484,6.9964,0;-4.7017,4.0871,0;-3.5838,2.7603,0;1.1236,-1.3417,0;-1.0777,6.0058,0;-3.7545,3.7508,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.4227,-3.0477,0;-2.4161,4.8783,0;-3.7047,6.4079,0;0,2.0104,0;-2.1086,-1.169,0;-.7807,-2.281,0;2.7354,-3.2663,0;.8422,7.6233,0;-5.6744,2.1334,0;1.2591,-3.5285,0;3.2526,-1.8589,0;1.1086,6.1477,0;-.5667,8.1364,0;-5.9408,3.6089,0;-4.2655,1.6203,0;.2922,-2.3757,0;2.2875,-.7048,0;-.0413,5.1775,0;-1.7181,7.1679,0;-4.7909,4.5791,0;-3.1141,2.5888,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;.3221,2.3928,0;
Duplicates	DB01081_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01081_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01081_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01081_p7.sdf