CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104697_s0_p0_t0 (4886)

Formula C₃₈H₄₀ClN₃O₂

MW 606.21

InChIKey MRCJEQKYMFKMPT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 11

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 7.84

logP 7.5827

PSA 43.86

MR 189.364

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.39869

PM7_Total_Energy_ev -6623.23452

PM7_Electronic_Energy_ev -75619.35091

PM7_Dipole_Debye 1.76059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -0.032

PM7_COSMO_Area_square_ang 563.3

PM7_COSMO_Volue_cubic_ang 776.47

PM7_Electron_Affinity_ev 0.032

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 8.592

PM7_Global_Hardness_ev 4.296

PM7_Global_Softness_ev 0.23277467411545624

PM7_Chemical_Potential_ev -4.328

PM7_Electronigativity_ev 4.328

PM7_Back_Donation_Energy_ev -1.074

PM7_Electrophilicity_ev 2.180119180633147

OPENEYE_Name (5~{R})-1,5-dibenzyl-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(N(C4=O)Cc5ccccc5)Cc6ccccc6

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

InChI 1/C38H40ClN3O2/c39-35-18-10-17-33(26-35)34(21-24-40-22-19-32(20-23-40)31-15-8-3-9-16-31)28-42-37(43)36(25-29-11-4-1-5-12-29)41(38(42)44)27-30-13-6-2-7-14-30/h1-18,26,32,34,36H,19-25,27-28H2

InChI_3D 1S/C38H40ClN3O2/c39-35-18-10-17-33(26-35)34(21-24-40-22-19-32(20-23-40)31-15-8-3-9-16-31)28-42-37(43)36(25-29-11-4-1-5-12-29)41(38(42)44)27-30-13-6-2-7-14-30/h1-18,26,32,34,36H,19-25,27-28H2/t34-,36+/m0/s1

AuxInfo 1/0/N:2,3,1,6,7,8,9,4,5,10,13,14,15,16,11,12,17,18,27,28,35,29,30,36,33,19,34,37,21,22,20,31,23,38,24,32,25,26,44,41,40,39,42,43/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(19,20)(22,23)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;s4;d5;s6;d7;s8;d9;d10;s10;;d11s12;d13s14;d15s16;s17d19;d18s19;;;;;s27;s28;s20s27s28;s25;s21s32;s22;;s35;;s23s35s37;s25s26s37;s26s32s34;s29s30s36;d25;d26;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;/rC:2.4144,-2.883,0;-5.1572,9.536,0;2.8485,11.804,0;1.4298,-3.0585,0;2.76,-1.9446,0;-4.4906,10.2815,0;-4.8505,8.5842,0;3.2603,10.8927,0;1.8539,11.9088,0;3.2513,5.8801,0;.7845,-2.2879,0;2.1146,-1.1739,0;-3.5073,10.073,0;-3.8671,8.3757,0;2.6716,10.0779,0;1.2653,11.094,0;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;1.6711,10.1744,0;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;1.0855,9.3639,0;0,4.0104,0;0,3.0104,0;0,6.0104,0;0,5.0104,0;0,7.0104,0;.4999,8.5533,0;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;3.1413,12.2093,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-4.6461,10.7567,0;-5.1854,8.213,0;3.7578,10.8425,0;1.65,12.3653,0;3.5,6.3138,0;.2922,-2.3757,0;2.2875,-.7048,0;-3.174,10.4457,0;-3.7138,7.8998,0;2.8776,9.6223,0;.768,11.1464,0;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;1.4908,9.071,0;.6802,9.6567,0;-.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;

Duplicates CHEMBL104697_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104697_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104697_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104697_s0_p0_t0.sdf

Formula	C₃₈H₄₀ClN₃O₂
MW	606.21
InChIKey	MRCJEQKYMFKMPT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	11
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	7.84
logP	7.5827
PSA	43.86
MR	189.364
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.39869
PM7_Total_Energy_ev	-6623.23452
PM7_Electronic_Energy_ev	-75619.35091
PM7_Dipole_Debye	1.76059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-0.032
PM7_COSMO_Area_square_ang	563.3
PM7_COSMO_Volue_cubic_ang	776.47
PM7_Electron_Affinity_ev	0.032
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	8.592
PM7_Global_Hardness_ev	4.296
PM7_Global_Softness_ev	0.23277467411545624
PM7_Chemical_Potential_ev	-4.328
PM7_Electronigativity_ev	4.328
PM7_Back_Donation_Energy_ev	-1.074
PM7_Electrophilicity_ev	2.180119180633147
OPENEYE_Name	(5~{R})-1,5-dibenzyl-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(N(C4=O)Cc5ccccc5)Cc6ccccc6
Canonical_SMILES	Clc1cccc(c1)[C@H](CN1C(=O)N([C@@H](C1=O)Cc1ccccc1)Cc1ccccc1)CCN1CC[C@H](CC1)c1ccccc1
InChI	1/C38H40ClN3O2/c39-35-18-10-17-33(26-35)34(21-24-40-22-19-32(20-23-40)31-15-8-3-9-16-31)28-42-37(43)36(25-29-11-4-1-5-12-29)41(38(42)44)27-30-13-6-2-7-14-30/h1-18,26,32,34,36H,19-25,27-28H2
InChI_3D	1S/C38H40ClN3O2/c39-35-18-10-17-33(26-35)34(21-24-40-22-19-32(20-23-40)31-15-8-3-9-16-31)28-42-37(43)36(25-29-11-4-1-5-12-29)41(38(42)44)27-30-13-6-2-7-14-30/h1-18,26,32,34,36H,19-25,27-28H2/t34-,36+/m0/s1
AuxInfo	1/0/N:2,3,1,6,7,8,9,4,5,10,13,14,15,16,11,12,17,18,27,28,35,29,30,36,33,19,34,37,21,22,20,31,23,38,24,32,25,26,44,41,40,39,42,43/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(19,20)(22,23)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;s4;d5;s6;d7;s8;d9;d10;s10;;d11s12;d13s14;d15s16;s17d19;d18s19;;;;;s27;s28;s20s27s28;s25;s21s32;s22;;s35;;s23s35s37;s25s26s37;s26s32s34;s29s30s36;d25;d26;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;/rC:2.4144,-2.883,0;-5.1572,9.536,0;2.8485,11.804,0;1.4298,-3.0585,0;2.76,-1.9446,0;-4.4906,10.2815,0;-4.8505,8.5842,0;3.2603,10.8927,0;1.8539,11.9088,0;3.2513,5.8801,0;.7845,-2.2879,0;2.1146,-1.1739,0;-3.5073,10.073,0;-3.8671,8.3757,0;2.6716,10.0779,0;1.2653,11.094,0;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;1.6711,10.1744,0;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;1.0855,9.3639,0;0,4.0104,0;0,3.0104,0;0,6.0104,0;0,5.0104,0;0,7.0104,0;.4999,8.5533,0;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;3.1413,12.2093,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-4.6461,10.7567,0;-5.1854,8.213,0;3.7578,10.8425,0;1.65,12.3653,0;3.5,6.3138,0;.2922,-2.3757,0;2.2875,-.7048,0;-3.174,10.4457,0;-3.7138,7.8998,0;2.8776,9.6223,0;.768,11.1464,0;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;1.4908,9.071,0;.6802,9.6567,0;-.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;
Duplicates	CHEMBL104697_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104697_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104697_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104697_s0_p0_t0.sdf