CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105109_s0_p0_t0 (5307)

Formula C₃₁H₃₄ClN₃O₂

MW 516.08

InChIKey VHXLXWPIPOBSLS-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.94

logP 6.061

PSA 52.65

MR 159.976

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.93627

PM7_Total_Energy_ev -5682.85451

PM7_Electronic_Energy_ev -57697.10126

PM7_Dipole_Debye 2.19955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.668

PM7_LUMO_Energy_ev -0.072

PM7_COSMO_Area_square_ang 493.69

PM7_COSMO_Volue_cubic_ang 640.55

PM7_Electron_Affinity_ev 0.072

PM7_Ionization_Energy_ev 8.668

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -4.37

PM7_Electronigativity_ev 4.37

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 2.221603071195905

OPENEYE_Name (5~{R})-5-benzyl-3-[(2~{R})-2-(3-chlorophenyl)-4-(4-phenyl-1-piperidyl)butyl]imidazolidine-2,4-dione

SMILES c1ccc(cc1)C2CCN(CC2)CCC(c3cccc(c3)Cl)CN4C(=O)C(NC4=O)Cc5ccccc5

Canonical_SMILES Clc1cccc(c1)[C@H](CN1C(=O)N[C@@H](C1=O)Cc1ccccc1)CCN1CC[C@H](CC1)c1ccccc1

InChI 1/C31H34ClN3O2/c32-28-13-7-12-26(21-28)27(16-19-34-17-14-25(15-18-34)24-10-5-2-6-11-24)22-35-30(36)29(33-31(35)37)20-23-8-3-1-4-9-23/h1-13,21,25,27,29H,14-20,22H2,(H,33,37)/f/h33H

InChI_3D 1S/C31H34ClN3O2/c32-28-13-7-12-26(21-28)27(16-19-34-17-14-25(15-18-34)24-10-5-2-6-11-24)22-35-30(36)29(33-31(35)37)20-23-8-3-1-4-9-23/h1-13,21,25,27,29H,14-20,22H2,(H,33,37)/t27-,29+/m0/s1

AuxInfo 1/1/N:2,1,5,6,3,4,7,10,11,8,9,12,13,21,22,28,23,24,29,27,14,30,16,15,25,17,31,18,26,19,20,37,32,34,33,35,36/E:(3,4)(5,6)(8,9)(10,11)(14,15)(17,18)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;;;;;s21;s22;s15s21s22;s19;s16s26;;s28;;s17s28s30;s20s26;s19s20s30;s23s24s29;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;/rC:2.4144,-2.883,0;-5.1572,9.536,0;1.4298,-3.0585,0;2.76,-1.9446,0;-4.4906,10.2815,0;-4.8505,8.5842,0;3.2513,5.8801,0;.7845,-2.2879,0;2.1146,-1.1739,0;-3.5073,10.073,0;-3.8671,8.3757,0;2.2513,5.8757,0;3.7552,5.0103,0;2.2539,4.1406,0;1.1236,-1.3417,0;-3.1906,9.1191,0;1.75,5.0104,0;3.259,4.1361,0;-.8108,7.5981,0;.811,7.5982,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.5004,8.5487,0;-2.2123,8.9117,0;0,4.0104,0;0,3.0104,0;0,6.0104,0;0,5.0104,0;.4999,8.5533,0;0,7.0104,0;0,2.0104,0;-1.7619,7.2892,0;1.762,7.289,0;3.7603,3.2708,0;2.7354,-3.2663,0;-5.6464,9.6397,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-4.6461,10.7567,0;-5.1854,8.213,0;3.5,6.3138,0;.2922,-2.3757,0;2.2875,-.7048,0;-3.174,10.4457,0;-3.7138,7.8998,0;2.0006,6.3084,0;4.2552,5.0125,0;2.0032,3.708,0;-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;-.321,-.3833,0;-.4494,9.0461,0;-2.1086,9.4008,0;-2.316,8.4225,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,5.0104,0;.7927,8.9586,0;

Duplicates CHEMBL105109_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105109_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105109_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105109_s0_p0_t0.sdf

Formula	C₃₁H₃₄ClN₃O₂
MW	516.08
InChIKey	VHXLXWPIPOBSLS-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.94
logP	6.061
PSA	52.65
MR	159.976
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.93627
PM7_Total_Energy_ev	-5682.85451
PM7_Electronic_Energy_ev	-57697.10126
PM7_Dipole_Debye	2.19955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.668
PM7_LUMO_Energy_ev	-0.072
PM7_COSMO_Area_square_ang	493.69
PM7_COSMO_Volue_cubic_ang	640.55
PM7_Electron_Affinity_ev	0.072
PM7_Ionization_Energy_ev	8.668
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-4.37
PM7_Electronigativity_ev	4.37
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	2.221603071195905
OPENEYE_Name	(5~{R})-5-benzyl-3-[(2~{R})-2-(3-chlorophenyl)-4-(4-phenyl-1-piperidyl)butyl]imidazolidine-2,4-dione
SMILES	c1ccc(cc1)C2CCN(CC2)CCC(c3cccc(c3)Cl)CN4C(=O)C(NC4=O)Cc5ccccc5
Canonical_SMILES	Clc1cccc(c1)[C@H](CN1C(=O)N[C@@H](C1=O)Cc1ccccc1)CCN1CC[C@H](CC1)c1ccccc1
InChI	1/C31H34ClN3O2/c32-28-13-7-12-26(21-28)27(16-19-34-17-14-25(15-18-34)24-10-5-2-6-11-24)22-35-30(36)29(33-31(35)37)20-23-8-3-1-4-9-23/h1-13,21,25,27,29H,14-20,22H2,(H,33,37)/f/h33H
InChI_3D	1S/C31H34ClN3O2/c32-28-13-7-12-26(21-28)27(16-19-34-17-14-25(15-18-34)24-10-5-2-6-11-24)22-35-30(36)29(33-31(35)37)20-23-8-3-1-4-9-23/h1-13,21,25,27,29H,14-20,22H2,(H,33,37)/t27-,29+/m0/s1
AuxInfo	1/1/N:2,1,5,6,3,4,7,10,11,8,9,12,13,21,22,28,23,24,29,27,14,30,16,15,25,17,31,18,26,19,20,37,32,34,33,35,36/E:(3,4)(5,6)(8,9)(10,11)(14,15)(17,18)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;;;;;s21;s22;s15s21s22;s19;s16s26;;s28;;s17s28s30;s20s26;s19s20s30;s23s24s29;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;/rC:2.4144,-2.883,0;-5.1572,9.536,0;1.4298,-3.0585,0;2.76,-1.9446,0;-4.4906,10.2815,0;-4.8505,8.5842,0;3.2513,5.8801,0;.7845,-2.2879,0;2.1146,-1.1739,0;-3.5073,10.073,0;-3.8671,8.3757,0;2.2513,5.8757,0;3.7552,5.0103,0;2.2539,4.1406,0;1.1236,-1.3417,0;-3.1906,9.1191,0;1.75,5.0104,0;3.259,4.1361,0;-.8108,7.5981,0;.811,7.5982,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.5004,8.5487,0;-2.2123,8.9117,0;0,4.0104,0;0,3.0104,0;0,6.0104,0;0,5.0104,0;.4999,8.5533,0;0,7.0104,0;0,2.0104,0;-1.7619,7.2892,0;1.762,7.289,0;3.7603,3.2708,0;2.7354,-3.2663,0;-5.6464,9.6397,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-4.6461,10.7567,0;-5.1854,8.213,0;3.5,6.3138,0;.2922,-2.3757,0;2.2875,-.7048,0;-3.174,10.4457,0;-3.7138,7.8998,0;2.0006,6.3084,0;4.2552,5.0125,0;2.0032,3.708,0;-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;-.321,-.3833,0;-.4494,9.0461,0;-2.1086,9.4008,0;-2.316,8.4225,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,5.0104,0;.7927,8.9586,0;
Duplicates	CHEMBL105109_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105109_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105109_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105109_s0_p0_t0.sdf