CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108009_s0_p0_t0 (8571)

Formula C₃₂H₃₆ClN₃O₂

MW 530.11

InChIKey YOVCSQXIWUBABU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.15

logP 6.0123

PSA 43.86

MR 164.877

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.4236

PM7_Total_Energy_ev -5832.52838

PM7_Electronic_Energy_ev -60840.46042

PM7_Dipole_Debye 1.88656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev -0.013

PM7_COSMO_Area_square_ang 510.36

PM7_COSMO_Volue_cubic_ang 663.83

PM7_Electron_Affinity_ev 0.013

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 8.624

PM7_Global_Hardness_ev 4.312

PM7_Global_Softness_ev 0.23191094619666047

PM7_Chemical_Potential_ev -4.325

PM7_Electronigativity_ev 4.325

PM7_Back_Donation_Energy_ev -1.078

PM7_Electrophilicity_ev 2.1690195964749535

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

SMILES c1ccc(cc1)C2CCN(CC2)CCC(c3cccc(c3)Cl)CN4C(=O)C(N(C4=O)C)Cc5ccccc5

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

InChI 1/C32H36ClN3O2/c1-34-30(21-24-9-4-2-5-10-24)31(37)36(32(34)38)23-28(27-13-8-14-29(33)22-27)17-20-35-18-15-26(16-19-35)25-11-6-3-7-12-25/h2-14,22,26,28,30H,15-21,23H2,1H3

InChI_3D 1S/C32H36ClN3O2/c1-34-30(21-24-9-4-2-5-10-24)31(37)36(32(34)38)23-28(27-13-8-14-29(33)22-27)17-20-35-18-15-26(16-19-35)25-11-6-3-7-12-25/h2-14,22,26,28,30H,15-21,23H2,1H3/t28-,30+/m0/s1

AuxInfo 1/0/N:27,2,1,5,6,3,4,7,10,11,8,9,12,13,21,22,29,23,24,30,28,14,31,16,15,25,17,32,18,26,19,20,38,34,35,33,36,37/E:(4,5)(6,7)(9,10)(11,12)(15,16)(18,19)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;;;;;s21;s22;s15s21s22;s19;;s16s26;;s29;;s17s29s31;s19s20s31;s20s26s27;s23s24s30;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;/rC:2.4144,-2.883,0;-4.5256,-.1468,0;1.4298,-3.0585,0;2.76,-1.9446,0;-5.2711,.5198,0;-3.5738,.1599,0;3.2513,5.8801,0;.7845,-2.2879,0;2.1146,-1.1739,0;-5.0626,1.5031,0;-3.3653,1.1433,0;2.2513,5.8757,0;3.7552,5.0103,0;2.2539,4.1406,0;1.1236,-1.3417,0;-4.1087,1.8198,0;1.75,5.0104,0;3.259,4.1361,0;-2.5877,4.1996,0;-2.5878,5.8214,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.5383,4.51,0;-4.3535,6.0959,0;-3.9013,2.7981,0;0,4.0104,0;0,3.0104,0;-1,5.0104,0;0,5.0104,0;-2,5.0104,0;-3.5429,5.5103,0;0,2.0104,0;-2.2788,3.2485,0;-2.2786,6.7724,0;3.7603,3.2708,0;2.7354,-3.2663,0;-4.6293,-.636,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-5.7463,.3643,0;-3.2026,-.175,0;3.5,6.3138,0;.2922,-2.3757,0;2.2875,-.7048,0;-5.4353,1.8364,0;-2.8894,1.2966,0;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;-4.0357,4.561,0;-4.6463,5.6906,0;-4.0606,6.5012,0;-4.7587,6.3887,0;-4.3904,2.9018,0;-3.4121,2.6944,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1,4.5104,0;-1,5.5104,0;0,5.5104,0;

Duplicates CHEMBL108009_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108009_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108009_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108009_s0_p0_t0.sdf

Formula	C₃₂H₃₆ClN₃O₂
MW	530.11
InChIKey	YOVCSQXIWUBABU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.15
logP	6.0123
PSA	43.86
MR	164.877
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.4236
PM7_Total_Energy_ev	-5832.52838
PM7_Electronic_Energy_ev	-60840.46042
PM7_Dipole_Debye	1.88656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	-0.013
PM7_COSMO_Area_square_ang	510.36
PM7_COSMO_Volue_cubic_ang	663.83
PM7_Electron_Affinity_ev	0.013
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	8.624
PM7_Global_Hardness_ev	4.312
PM7_Global_Softness_ev	0.23191094619666047
PM7_Chemical_Potential_ev	-4.325
PM7_Electronigativity_ev	4.325
PM7_Back_Donation_Energy_ev	-1.078
PM7_Electrophilicity_ev	2.1690195964749535
OPENEYE_Name	(5~{R})-5-benzyl-3-[(2~{R})-2-(3-chlorophenyl)-4-(4-phenyl-1-piperidyl)butyl]-1-methyl-imidazolidine-2,4-dione
SMILES	c1ccc(cc1)C2CCN(CC2)CCC(c3cccc(c3)Cl)CN4C(=O)C(N(C4=O)C)Cc5ccccc5
Canonical_SMILES	Clc1cccc(c1)[C@H](CN1C(=O)[C@H](N(C1=O)C)Cc1ccccc1)CCN1CC[C@H](CC1)c1ccccc1
InChI	1/C32H36ClN3O2/c1-34-30(21-24-9-4-2-5-10-24)31(37)36(32(34)38)23-28(27-13-8-14-29(33)22-27)17-20-35-18-15-26(16-19-35)25-11-6-3-7-12-25/h2-14,22,26,28,30H,15-21,23H2,1H3
InChI_3D	1S/C32H36ClN3O2/c1-34-30(21-24-9-4-2-5-10-24)31(37)36(32(34)38)23-28(27-13-8-14-29(33)22-27)17-20-35-18-15-26(16-19-35)25-11-6-3-7-12-25/h2-14,22,26,28,30H,15-21,23H2,1H3/t28-,30+/m0/s1
AuxInfo	1/0/N:27,2,1,5,6,3,4,7,10,11,8,9,12,13,21,22,29,23,24,30,28,14,31,16,15,25,17,32,18,26,19,20,38,34,35,33,36,37/E:(4,5)(6,7)(9,10)(11,12)(15,16)(18,19)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;;;;;s21;s22;s15s21s22;s19;;s16s26;;s29;;s17s29s31;s19s20s31;s20s26s27;s23s24s30;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;/rC:2.4144,-2.883,0;-4.5256,-.1468,0;1.4298,-3.0585,0;2.76,-1.9446,0;-5.2711,.5198,0;-3.5738,.1599,0;3.2513,5.8801,0;.7845,-2.2879,0;2.1146,-1.1739,0;-5.0626,1.5031,0;-3.3653,1.1433,0;2.2513,5.8757,0;3.7552,5.0103,0;2.2539,4.1406,0;1.1236,-1.3417,0;-4.1087,1.8198,0;1.75,5.0104,0;3.259,4.1361,0;-2.5877,4.1996,0;-2.5878,5.8214,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.5383,4.51,0;-4.3535,6.0959,0;-3.9013,2.7981,0;0,4.0104,0;0,3.0104,0;-1,5.0104,0;0,5.0104,0;-2,5.0104,0;-3.5429,5.5103,0;0,2.0104,0;-2.2788,3.2485,0;-2.2786,6.7724,0;3.7603,3.2708,0;2.7354,-3.2663,0;-4.6293,-.636,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-5.7463,.3643,0;-3.2026,-.175,0;3.5,6.3138,0;.2922,-2.3757,0;2.2875,-.7048,0;-5.4353,1.8364,0;-2.8894,1.2966,0;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;-4.0357,4.561,0;-4.6463,5.6906,0;-4.0606,6.5012,0;-4.7587,6.3887,0;-4.3904,2.9018,0;-3.4121,2.6944,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1,4.5104,0;-1,5.5104,0;0,5.5104,0;
Duplicates	CHEMBL108009_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108009_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108009_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108009_s0_p0_t0.sdf