CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107469_p0 (7970)

Formula C₃₂H₃₈Cl₂N₆O₃S

MW 657.66

InChIKey PTIYKSDBVLRZAO-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.24

logP 5.5826

PSA 126.12

MR 187.631

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.49484

PM7_Total_Energy_ev -7156.71225

PM7_Electronic_Energy_ev -72698.15485

PM7_Dipole_Debye 7.0561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 633.71

PM7_COSMO_Volue_cubic_ang 763.49

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -4.822

PM7_Electronigativity_ev 4.822

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 2.969563729246488

OPENEYE_Name ~{N}-[4-[[4-[[2-[(2~{R})-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxo-ethyl]amino]-1-piperidyl]methyl]thiazol-2-yl]acetamide

SMILES c1cc(c(cc1C2CN(CCN2C(=O)CNC3CCN(CC3)Cc4csc(n4)NC(=O)C)C(=O)c5cc(cc(c5)C)C)Cl)Cl

Canonical_SMILES CC(=O)Nc1scc(n1)CN1CCC(CC1)NCC(=O)N1CCN(C[C@H]1c1ccc(c(c1)Cl)Cl)C(=O)c1cc(C)cc(c1)C

InChI 1/C32H38Cl2N6O3S/c1-20-12-21(2)14-24(13-20)31(43)39-10-11-40(29(18-39)23-4-5-27(33)28(34)15-23)30(42)16-35-25-6-8-38(9-7-25)17-26-19-44-32(37-26)36-22(3)41/h4-5,12-15,19,25,29,35H,6-11,16-18H2,1-3H3,(H,36,37,41)/f/h36H

InChI_3D 1S/C32H38Cl2N6O3S/c1-20-12-21(2)14-24(13-20)31(43)39-10-11-40(29(18-39)23-4-5-27(33)28(34)15-23)30(42)16-35-25-6-8-38(9-7-25)17-26-19-44-32(37-26)36-22(3)41/h4-5,12-15,19,25,29,35H,6-11,16-18H2,1-3H3,(H,36,37,41)/t29-/m0/s1

AuxInfo 1/1/N:28,29,30,1,2,19,20,21,22,23,24,6,3,4,5,32,31,25,7,10,11,18,9,8,27,14,12,13,26,17,16,15,43,44,38,37,33,36,34,35,41,40,39,42/E:(1,2)(6,7)(8,9)(13,14)(20,21)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;s1d5;s3d6;d4s6;s2;s5d12;d7;;s8;;;;;s19;s20;;s23;;s9s25;s19s20;s10;s11;s18;s14;s17;s14d15;s16s23s25;s17s24s26;s21s22s31;s15s18;s27s32;d16;d17;d18;s7s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s37;s38;/rC:-.0414,-7.2146,0;-.6802,-7.9841,0;5.0805,-5.0538,0;5.3827,-6.7624,0;-1.3733,-6.1025,0;6.7112,-5.6465,0;.8083,4.5993,0;4.7362,-5.9927,0;-.383,-6.2747,0;6.0647,-4.8768,0;6.3735,-6.5932,0;-1.6705,-7.8119,0;-2.0221,-6.8703,0;0,4.0104,0;-.5008,5.553,0;3.0125,-6.2949,0;.4377,-3.2204,0;-.6818,7.2756,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.7159,-4.5898,0;2.0706,-3.8192,0;1.3859,-5.7036,0;.7406,-4.933,0;;6.4049,-3.9364,0;7.0166,-7.3589,0;-1.2696,8.0846,0;0,3.0104,0;.7807,-2.281,0;-.8094,4.6001,0;2.3704,-5.5282,0;1.0798,-3.9871,0;0,2.0104,0;-1.0885,6.362,0;1.1236,-1.3417,0;2.6695,-7.2342,0;-.5473,-3.3931,0;.3127,7.3801,0;.5037,5.552,0;-2.3092,-8.5814,0;-3.0073,-6.699,0;.4512,-7.3002,0;-.5073,-8.4532,0;4.7589,-4.6709,0;5.2105,-7.2318,0;-1.5441,-5.6326,0;7.2033,-5.558,0;1.2835,4.444,0;-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;3.1482,-4.841,0;3.0381,-4.2074,0;2.5043,-3.5705,0;1.9019,-3.3486,0;.9529,-5.9536,0;1.5573,-6.1733,0;.3069,-4.6843,0;-.321,-.3833,0;5.9347,-3.7663,0;6.8751,-4.1065,0;6.575,-3.4662,0;6.6338,-7.6805,0;7.3995,-7.0373,0;7.3382,-7.7418,0;-.8651,8.3785,0;-1.6741,7.7907,0;-1.5635,8.4891,0;.5,3.0104,0;-.5,3.0104,0;.311,-2.1096,0;1.2503,-2.4525,0;-1.5858,6.3097,0;1.6161,-1.2553,0;

Duplicates CHEMBL107469_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107469_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107469_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107469_p0.sdf

Formula	C₃₂H₃₈Cl₂N₆O₃S
MW	657.66
InChIKey	PTIYKSDBVLRZAO-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.24
logP	5.5826
PSA	126.12
MR	187.631
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.49484
PM7_Total_Energy_ev	-7156.71225
PM7_Electronic_Energy_ev	-72698.15485
PM7_Dipole_Debye	7.0561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	633.71
PM7_COSMO_Volue_cubic_ang	763.49
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-4.822
PM7_Electronigativity_ev	4.822
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	2.969563729246488
OPENEYE_Name	~{N}-[4-[[4-[[2-[(2~{R})-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxo-ethyl]amino]-1-piperidyl]methyl]thiazol-2-yl]acetamide
SMILES	c1cc(c(cc1C2CN(CCN2C(=O)CNC3CCN(CC3)Cc4csc(n4)NC(=O)C)C(=O)c5cc(cc(c5)C)C)Cl)Cl
Canonical_SMILES	CC(=O)Nc1scc(n1)CN1CCC(CC1)NCC(=O)N1CCN(C[C@H]1c1ccc(c(c1)Cl)Cl)C(=O)c1cc(C)cc(c1)C
InChI	1/C32H38Cl2N6O3S/c1-20-12-21(2)14-24(13-20)31(43)39-10-11-40(29(18-39)23-4-5-27(33)28(34)15-23)30(42)16-35-25-6-8-38(9-7-25)17-26-19-44-32(37-26)36-22(3)41/h4-5,12-15,19,25,29,35H,6-11,16-18H2,1-3H3,(H,36,37,41)/f/h36H
InChI_3D	1S/C32H38Cl2N6O3S/c1-20-12-21(2)14-24(13-20)31(43)39-10-11-40(29(18-39)23-4-5-27(33)28(34)15-23)30(42)16-35-25-6-8-38(9-7-25)17-26-19-44-32(37-26)36-22(3)41/h4-5,12-15,19,25,29,35H,6-11,16-18H2,1-3H3,(H,36,37,41)/t29-/m0/s1
AuxInfo	1/1/N:28,29,30,1,2,19,20,21,22,23,24,6,3,4,5,32,31,25,7,10,11,18,9,8,27,14,12,13,26,17,16,15,43,44,38,37,33,36,34,35,41,40,39,42/E:(1,2)(6,7)(8,9)(13,14)(20,21)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;s1d5;s3d6;d4s6;s2;s5d12;d7;;s8;;;;;s19;s20;;s23;;s9s25;s19s20;s10;s11;s18;s14;s17;s14d15;s16s23s25;s17s24s26;s21s22s31;s15s18;s27s32;d16;d17;d18;s7s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s37;s38;/rC:-.0414,-7.2146,0;-.6802,-7.9841,0;5.0805,-5.0538,0;5.3827,-6.7624,0;-1.3733,-6.1025,0;6.7112,-5.6465,0;.8083,4.5993,0;4.7362,-5.9927,0;-.383,-6.2747,0;6.0647,-4.8768,0;6.3735,-6.5932,0;-1.6705,-7.8119,0;-2.0221,-6.8703,0;0,4.0104,0;-.5008,5.553,0;3.0125,-6.2949,0;.4377,-3.2204,0;-.6818,7.2756,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.7159,-4.5898,0;2.0706,-3.8192,0;1.3859,-5.7036,0;.7406,-4.933,0;;6.4049,-3.9364,0;7.0166,-7.3589,0;-1.2696,8.0846,0;0,3.0104,0;.7807,-2.281,0;-.8094,4.6001,0;2.3704,-5.5282,0;1.0798,-3.9871,0;0,2.0104,0;-1.0885,6.362,0;1.1236,-1.3417,0;2.6695,-7.2342,0;-.5473,-3.3931,0;.3127,7.3801,0;.5037,5.552,0;-2.3092,-8.5814,0;-3.0073,-6.699,0;.4512,-7.3002,0;-.5073,-8.4532,0;4.7589,-4.6709,0;5.2105,-7.2318,0;-1.5441,-5.6326,0;7.2033,-5.558,0;1.2835,4.444,0;-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;3.1482,-4.841,0;3.0381,-4.2074,0;2.5043,-3.5705,0;1.9019,-3.3486,0;.9529,-5.9536,0;1.5573,-6.1733,0;.3069,-4.6843,0;-.321,-.3833,0;5.9347,-3.7663,0;6.8751,-4.1065,0;6.575,-3.4662,0;6.6338,-7.6805,0;7.3995,-7.0373,0;7.3382,-7.7418,0;-.8651,8.3785,0;-1.6741,7.7907,0;-1.5635,8.4891,0;.5,3.0104,0;-.5,3.0104,0;.311,-2.1096,0;1.2503,-2.4525,0;-1.5858,6.3097,0;1.6161,-1.2553,0;
Duplicates	CHEMBL107469_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107469_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107469_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107469_p0.sdf