CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108997_p0 (9637)

Formula C₃₅H₄₁Cl₂N₅O₃

MW 650.65

InChIKey HOLYVOXJFVZCRT-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.09

logP 6.1261

PSA 84.99

MR 191.959

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.82891

PM7_Total_Energy_ev -7203.66386

PM7_Electronic_Energy_ev -73922.65738

PM7_Dipole_Debye 2.36244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 638.39

PM7_COSMO_Volue_cubic_ang 777.77

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -4.7235

PM7_Electronigativity_ev 4.7235

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 2.752121900826446

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]phenyl]acetamide

SMILES c1cc(c(cc1C2CN(CCN2C(=O)CNC3CCN(CC3)Cc4ccc(cc4)NC(=O)C)C(=O)c5cc(cc(c5)C)C)Cl)Cl

Canonical_SMILES CC(=O)Nc1ccc(cc1)CN1CCC(CC1)NCC(=O)N1CCN(C[C@H]1c1ccc(c(c1)Cl)Cl)C(=O)c1cc(C)cc(c1)C

InChI 1/C35H41Cl2N5O3/c1-23-16-24(2)18-28(17-23)35(45)41-14-15-42(33(22-41)27-6-9-31(36)32(37)19-27)34(44)20-38-29-10-12-40(13-11-29)21-26-4-7-30(8-5-26)39-25(3)43/h4-9,16-19,29,33,38H,10-15,20-22H2,1-3H3,(H,39,43)/f/h39H

InChI_3D 1S/C35H41Cl2N5O3/c1-23-16-24(2)18-28(17-23)35(45)41-14-15-42(33(22-41)27-6-9-31(36)32(37)19-27)34(44)20-38-29-10-12-40(13-11-29)21-26-4-7-30(8-5-26)39-25(3)43/h4-9,16-19,29,33,38H,10-15,20-22H2,1-3H3,(H,39,43)/t33-/m0/s1

AuxInfo 1/1/N:31,32,33,2,3,1,4,5,6,22,23,24,25,26,27,10,7,8,9,35,34,28,14,15,21,13,12,11,30,16,17,18,29,20,19,44,45,40,39,38,36,37,43,42,41/E:(1,2)(4,5)(7,8)(10,11)(12,13)(17,18)(23,24)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;d7s8;s1d9;s2d3;s7d10;d8s10;s4d5;s6;s9d17;s11;;;;;s22;s23;;s26;;s12s28;s22s23;s14;s15;s21;s13;s20;s19s26s28;s20s27s29;s24s25s34;s16s21;s30s35;d19;d20;d21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s39;s40;/rC:-.0414,-7.2146,0;.8675,4.5079,0;-.8675,4.5079,0;.8675,5.5131,0;-.8675,5.5131,0;-.6802,-7.9841,0;5.0805,-5.0538,0;5.3827,-6.7624,0;-1.3733,-6.1025,0;6.7112,-5.6465,0;4.7362,-5.9927,0;-.383,-6.2747,0;0,4.0104,0;6.0647,-4.8768,0;6.3735,-6.5932,0;0,6.0208,0;-1.6705,-7.8119,0;-2.0221,-6.8703,0;3.0125,-6.2949,0;.4377,-3.2204,0;.866,7.5208,0;-.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;.866,8.5208,0;0,3.0104,0;.7807,-2.281,0;2.3704,-5.5282,0;1.0798,-3.9871,0;0,2.0104,0;0,7.0208,0;1.1236,-1.3417,0;2.6695,-7.2342,0;-.5473,-3.3931,0;1.7321,7.0208,0;-2.3092,-8.5814,0;-3.0073,-6.699,0;.4512,-7.3002,0;1.3001,4.2573,0;-1.3002,4.2573,0;1.3012,5.7618,0;-1.3012,5.7618,0;-.5073,-8.4532,0;4.7589,-4.6709,0;5.2105,-7.2318,0;-1.5441,-5.6326,0;7.2033,-5.558,0;-1.0376,.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;1.366,8.5208,0;.366,8.5208,0;.866,9.0208,0;-.5,3.0104,0;.5,3.0104,0;.311,-2.1096,0;1.2503,-2.4525,0;-.433,7.2708,0;1.6161,-1.2553,0;

Duplicates CHEMBL108997_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108997_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108997_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108997_p0.sdf

Formula	C₃₅H₄₁Cl₂N₅O₃
MW	650.65
InChIKey	HOLYVOXJFVZCRT-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.09
logP	6.1261
PSA	84.99
MR	191.959
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.82891
PM7_Total_Energy_ev	-7203.66386
PM7_Electronic_Energy_ev	-73922.65738
PM7_Dipole_Debye	2.36244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	638.39
PM7_COSMO_Volue_cubic_ang	777.77
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-4.7235
PM7_Electronigativity_ev	4.7235
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	2.752121900826446
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]phenyl]acetamide
SMILES	c1cc(c(cc1C2CN(CCN2C(=O)CNC3CCN(CC3)Cc4ccc(cc4)NC(=O)C)C(=O)c5cc(cc(c5)C)C)Cl)Cl
Canonical_SMILES	CC(=O)Nc1ccc(cc1)CN1CCC(CC1)NCC(=O)N1CCN(C[C@H]1c1ccc(c(c1)Cl)Cl)C(=O)c1cc(C)cc(c1)C
InChI	1/C35H41Cl2N5O3/c1-23-16-24(2)18-28(17-23)35(45)41-14-15-42(33(22-41)27-6-9-31(36)32(37)19-27)34(44)20-38-29-10-12-40(13-11-29)21-26-4-7-30(8-5-26)39-25(3)43/h4-9,16-19,29,33,38H,10-15,20-22H2,1-3H3,(H,39,43)/f/h39H
InChI_3D	1S/C35H41Cl2N5O3/c1-23-16-24(2)18-28(17-23)35(45)41-14-15-42(33(22-41)27-6-9-31(36)32(37)19-27)34(44)20-38-29-10-12-40(13-11-29)21-26-4-7-30(8-5-26)39-25(3)43/h4-9,16-19,29,33,38H,10-15,20-22H2,1-3H3,(H,39,43)/t33-/m0/s1
AuxInfo	1/1/N:31,32,33,2,3,1,4,5,6,22,23,24,25,26,27,10,7,8,9,35,34,28,14,15,21,13,12,11,30,16,17,18,29,20,19,44,45,40,39,38,36,37,43,42,41/E:(1,2)(4,5)(7,8)(10,11)(12,13)(17,18)(23,24)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;d7s8;s1d9;s2d3;s7d10;d8s10;s4d5;s6;s9d17;s11;;;;;s22;s23;;s26;;s12s28;s22s23;s14;s15;s21;s13;s20;s19s26s28;s20s27s29;s24s25s34;s16s21;s30s35;d19;d20;d21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s39;s40;/rC:-.0414,-7.2146,0;.8675,4.5079,0;-.8675,4.5079,0;.8675,5.5131,0;-.8675,5.5131,0;-.6802,-7.9841,0;5.0805,-5.0538,0;5.3827,-6.7624,0;-1.3733,-6.1025,0;6.7112,-5.6465,0;4.7362,-5.9927,0;-.383,-6.2747,0;0,4.0104,0;6.0647,-4.8768,0;6.3735,-6.5932,0;0,6.0208,0;-1.6705,-7.8119,0;-2.0221,-6.8703,0;3.0125,-6.2949,0;.4377,-3.2204,0;.866,7.5208,0;-.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;.866,8.5208,0;0,3.0104,0;.7807,-2.281,0;2.3704,-5.5282,0;1.0798,-3.9871,0;0,2.0104,0;0,7.0208,0;1.1236,-1.3417,0;2.6695,-7.2342,0;-.5473,-3.3931,0;1.7321,7.0208,0;-2.3092,-8.5814,0;-3.0073,-6.699,0;.4512,-7.3002,0;1.3001,4.2573,0;-1.3002,4.2573,0;1.3012,5.7618,0;-1.3012,5.7618,0;-.5073,-8.4532,0;4.7589,-4.6709,0;5.2105,-7.2318,0;-1.5441,-5.6326,0;7.2033,-5.558,0;-1.0376,.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;1.366,8.5208,0;.366,8.5208,0;.866,9.0208,0;-.5,3.0104,0;.5,3.0104,0;.311,-2.1096,0;1.2503,-2.4525,0;-.433,7.2708,0;1.6161,-1.2553,0;
Duplicates	CHEMBL108997_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108997_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108997_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108997_p0.sdf