CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14661_t0 (11951)

Formula C₂₉H₃₃ClN₂O₃

MW 493.04

InChIKey KXVSBTJVTUVNPM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.9508

PSA 60.77

MR 143.969

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.01624

PM7_Total_Energy_ev -5529.96628

PM7_Electronic_Energy_ev -54561.96217

PM7_Dipole_Debye 3.03562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.434

PM7_LUMO_Energy_ev -0.499

PM7_COSMO_Area_square_ang 478.23

PM7_COSMO_Volue_cubic_ang 600.5

PM7_Electron_Affinity_ev 0.499

PM7_Ionization_Energy_ev 8.434

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -4.4665

PM7_Electronigativity_ev 4.4665

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 2.514130088216761

OPENEYE_Name 4-[4-(4-chlorophenyl)-4-hydroxy-1-oxido-piperidin-1-ium-1-yl]-~{N},~{N}-dimethyl-2,2-diphenyl-butanamide

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)N(C)C)CC[N+]3(CCC(CC3)(c4ccc(cc4)Cl)O)[O-]

Canonical_SMILES Clc1ccc(cc1)[C@]1(O)CC[N@@+](CC1)(O)CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1

InChI 1/C29H33ClN2O3/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32(35)20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3

InChI_3D 1S/C29H34ClN2O3/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32(35)20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34-35H,17-22H2,1-2H3/q+1/t28-,32-

AuxInfo 1/0/N:25,26,1,2,3,4,5,6,9,10,11,12,7,8,13,14,20,21,27,22,23,28,15,16,17,18,19,24,29,35,30,31,33,34,32/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21)(24,25)/CRV:32+1,35-1/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;;;s20;s21;s15s20s21;;;;s27;s16s17s19s27;s19s25s26;s22s23s28;s31;d19;s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s34;/rC:-.4598,7.3011,0;4.7184,2.9387,0;.4796,7.644,0;-.6382,6.3171,0;3.779,2.5958,0;4.8968,3.9227,0;2.1081,-1.1661,0;.7779,-2.2801,0;1.2484,6.9964,0;.1305,5.6695,0;3.0102,3.2435,0;4.1281,4.5704,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;1.0777,6.0058,0;3.1809,4.234,0;2.4144,-2.883,0;3.0604,5.6431,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.385,4.5272,0;4.6891,6.2323,0;1.7718,4.1135,0;1.1275,3.3488,0;2.4161,4.8783,0;4.0449,5.4675,0;0,2.0104,0;-.6443,2.7752,0;2.7202,6.5835,0;-1.1236,-1.3417,0;3.0564,-3.6496,0;-.8422,7.6233,0;5.1008,2.6166,0;.5667,8.1364,0;-1.1087,6.1477,0;3.6919,2.1035,0;5.3673,4.0921,0;2.2789,-.6962,0;.2853,-2.3657,0;1.7181,7.1679,0;.0413,5.1775,0;2.5406,3.072,0;4.2173,5.0623,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;3.9148,4.3571,0;4.8552,4.6972,0;4.5551,4.057,0;5.0715,5.9101,0;4.3068,6.5544,0;5.0113,6.6147,0;1.3894,4.4357,0;2.1542,3.7914,0;1.5099,3.0266,0;.7451,3.6709,0;-1.6161,-1.2553,0;

Duplicates DB14661_t0;DB14661_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14661_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14661_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14661_t0.sdf

Formula	C₂₉H₃₃ClN₂O₃
MW	493.04
InChIKey	KXVSBTJVTUVNPM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.9508
PSA	60.77
MR	143.969
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.01624
PM7_Total_Energy_ev	-5529.96628
PM7_Electronic_Energy_ev	-54561.96217
PM7_Dipole_Debye	3.03562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.434
PM7_LUMO_Energy_ev	-0.499
PM7_COSMO_Area_square_ang	478.23
PM7_COSMO_Volue_cubic_ang	600.5
PM7_Electron_Affinity_ev	0.499
PM7_Ionization_Energy_ev	8.434
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-4.4665
PM7_Electronigativity_ev	4.4665
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	2.514130088216761
OPENEYE_Name	4-[4-(4-chlorophenyl)-4-hydroxy-1-oxido-piperidin-1-ium-1-yl]-~{N},~{N}-dimethyl-2,2-diphenyl-butanamide
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)N(C)C)CC[N+]3(CCC(CC3)(c4ccc(cc4)Cl)O)[O-]
Canonical_SMILES	Clc1ccc(cc1)[C@]1(O)CC[N@@+](CC1)(O)CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1
InChI	1/C29H33ClN2O3/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32(35)20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
InChI_3D	1S/C29H34ClN2O3/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32(35)20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34-35H,17-22H2,1-2H3/q+1/t28-,32-
AuxInfo	1/0/N:25,26,1,2,3,4,5,6,9,10,11,12,7,8,13,14,20,21,27,22,23,28,15,16,17,18,19,24,29,35,30,31,33,34,32/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21)(24,25)/CRV:32+1,35-1/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;;;s20;s21;s15s20s21;;;;s27;s16s17s19s27;s19s25s26;s22s23s28;s31;d19;s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s34;/rC:-.4598,7.3011,0;4.7184,2.9387,0;.4796,7.644,0;-.6382,6.3171,0;3.779,2.5958,0;4.8968,3.9227,0;2.1081,-1.1661,0;.7779,-2.2801,0;1.2484,6.9964,0;.1305,5.6695,0;3.0102,3.2435,0;4.1281,4.5704,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;1.0777,6.0058,0;3.1809,4.234,0;2.4144,-2.883,0;3.0604,5.6431,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.385,4.5272,0;4.6891,6.2323,0;1.7718,4.1135,0;1.1275,3.3488,0;2.4161,4.8783,0;4.0449,5.4675,0;0,2.0104,0;-.6443,2.7752,0;2.7202,6.5835,0;-1.1236,-1.3417,0;3.0564,-3.6496,0;-.8422,7.6233,0;5.1008,2.6166,0;.5667,8.1364,0;-1.1087,6.1477,0;3.6919,2.1035,0;5.3673,4.0921,0;2.2789,-.6962,0;.2853,-2.3657,0;1.7181,7.1679,0;.0413,5.1775,0;2.5406,3.072,0;4.2173,5.0623,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;3.9148,4.3571,0;4.8552,4.6972,0;4.5551,4.057,0;5.0715,5.9101,0;4.3068,6.5544,0;5.0113,6.6147,0;1.3894,4.4357,0;2.1542,3.7914,0;1.5099,3.0266,0;.7451,3.6709,0;-1.6161,-1.2553,0;
Duplicates	DB14661_t0;DB14661_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14661_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14661_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14661_t0.sdf