CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00836_p0 (945)

Formula C₂₉H₃₃ClN₂O₂

MW 477.04

InChIKey RDOIQAHITMMDAJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.7

logP 5.0259

PSA 43.78

MR 142.183

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.62095

PM7_Total_Energy_ev -5236.55479

PM7_Electronic_Energy_ev -50942.88174

PM7_Dipole_Debye 5.29224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -0.169

PM7_COSMO_Area_square_ang 478.36

PM7_COSMO_Volue_cubic_ang 592.22

PM7_Electron_Affinity_ev 0.169

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 8.787

PM7_Global_Hardness_ev 4.3935

PM7_Global_Softness_ev 0.22760896779333106

PM7_Chemical_Potential_ev -4.5625

PM7_Electronigativity_ev 4.5625

PM7_Back_Donation_Energy_ev -1.098375

PM7_Electrophilicity_ev 2.3690003698645725

OPENEYE_Name 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-~{N},~{N}-dimethyl-2,2-diphenyl-butanamide

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)N(C)C)CCN3CCC(CC3)(c4ccc(cc4)Cl)O

Canonical_SMILES Clc1ccc(cc1)C1(O)CCN(CC1)CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1

InChI 1/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3

InChI_3D 1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3

AuxInfo 1/0/N:25,26,1,2,3,4,5,6,9,10,11,12,7,8,13,14,20,21,27,22,23,28,15,16,17,18,19,24,29,34,31,30,32,33/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21)(24,25)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;;;s20;s21;s15s20s21;;;;s27;s16s17s19s27;s22s23s28;s19s25s26;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;s33;/rC:-3.7604,5.0104,0;3.0104,5.0104,0;-3.2629,5.8779,0;-3.2629,4.1429,0;2.5129,4.1429,0;2.5129,5.8779,0;2.1081,-1.1661,0;.7779,-2.2801,0;-2.2577,5.8779,0;-2.2577,4.1429,0;1.5077,4.1429,0;1.5077,5.8779,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;-1.75,5.0104,0;1,5.0104,0;2.4144,-2.883,0;0,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.732,6.0104,0;.866,7.5104,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;.866,6.5104,0;-.866,6.5104,0;-1.1236,-1.3417,0;3.0564,-3.6496,0;-4.2604,5.0104,0;3.5104,5.0104,0;-3.5135,6.3105,0;-3.5135,3.7102,0;2.7635,3.7103,0;2.7635,6.3105,0;2.2789,-.6962,0;.2853,-2.3657,0;-2.009,6.3116,0;-2.009,3.7092,0;1.259,3.7092,0;1.259,6.3116,0;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;1.4821,5.5774,0;1.982,6.4434,0;2.1651,5.7604,0;1.366,7.5104,0;.366,7.5104,0;.866,8.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;

Duplicates DB00836_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00836_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00836_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00836_p0.sdf

Formula	C₂₉H₃₃ClN₂O₂
MW	477.04
InChIKey	RDOIQAHITMMDAJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.7
logP	5.0259
PSA	43.78
MR	142.183
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.62095
PM7_Total_Energy_ev	-5236.55479
PM7_Electronic_Energy_ev	-50942.88174
PM7_Dipole_Debye	5.29224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-0.169
PM7_COSMO_Area_square_ang	478.36
PM7_COSMO_Volue_cubic_ang	592.22
PM7_Electron_Affinity_ev	0.169
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	8.787
PM7_Global_Hardness_ev	4.3935
PM7_Global_Softness_ev	0.22760896779333106
PM7_Chemical_Potential_ev	-4.5625
PM7_Electronigativity_ev	4.5625
PM7_Back_Donation_Energy_ev	-1.098375
PM7_Electrophilicity_ev	2.3690003698645725
OPENEYE_Name	4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-~{N},~{N}-dimethyl-2,2-diphenyl-butanamide
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)N(C)C)CCN3CCC(CC3)(c4ccc(cc4)Cl)O
Canonical_SMILES	Clc1ccc(cc1)C1(O)CCN(CC1)CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1
InChI	1/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
InChI_3D	1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
AuxInfo	1/0/N:25,26,1,2,3,4,5,6,9,10,11,12,7,8,13,14,20,21,27,22,23,28,15,16,17,18,19,24,29,34,31,30,32,33/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21)(24,25)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;;;s20;s21;s15s20s21;;;;s27;s16s17s19s27;s22s23s28;s19s25s26;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;s33;/rC:-3.7604,5.0104,0;3.0104,5.0104,0;-3.2629,5.8779,0;-3.2629,4.1429,0;2.5129,4.1429,0;2.5129,5.8779,0;2.1081,-1.1661,0;.7779,-2.2801,0;-2.2577,5.8779,0;-2.2577,4.1429,0;1.5077,4.1429,0;1.5077,5.8779,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;-1.75,5.0104,0;1,5.0104,0;2.4144,-2.883,0;0,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.732,6.0104,0;.866,7.5104,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;.866,6.5104,0;-.866,6.5104,0;-1.1236,-1.3417,0;3.0564,-3.6496,0;-4.2604,5.0104,0;3.5104,5.0104,0;-3.5135,6.3105,0;-3.5135,3.7102,0;2.7635,3.7103,0;2.7635,6.3105,0;2.2789,-.6962,0;.2853,-2.3657,0;-2.009,6.3116,0;-2.009,3.7092,0;1.259,3.7092,0;1.259,6.3116,0;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;1.4821,5.5774,0;1.982,6.4434,0;2.1651,5.7604,0;1.366,7.5104,0;.366,7.5104,0;.866,8.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;
Duplicates	DB00836_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00836_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00836_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00836_p0.sdf