CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108350_p0 (8913)

Formula C₃₀H₃₆Cl₂N₆O₂

MW 583.56

InChIKey WFWJOZNEVLNHAC-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 9

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 1

XLogP3 0

XLogP 3.85

logP 4.8178

PSA 84.57

MR 169.792

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.34778

PM7_Total_Energy_ev -6411.8464

PM7_Electronic_Energy_ev -63943.3799

PM7_Dipole_Debye 9.4654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 569.56

PM7_COSMO_Volue_cubic_ang 689.26

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -4.8145

PM7_Electronigativity_ev 4.8145

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 2.801137190332326

OPENEYE_Name 1-[(2~{R})-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[[1-(1~{H}-imidazol-2-ylmethyl)-4-piperidyl]amino]ethanone

SMILES c1cc(c(cc1C2CN(CCN2C(=O)CNC3CCN(CC3)Cc4ncc[nH]4)C(=O)c5cc(cc(c5)C)C)Cl)Cl

Canonical_SMILES Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(c(c1)Cl)Cl)C(=O)CNC1CCN(CC1)Cc1ncc[nH]1

InChI 1/C30H36Cl2N6O2/c1-20-13-21(2)15-23(14-20)30(40)37-11-12-38(27(18-37)22-3-4-25(31)26(32)16-22)29(39)17-35-24-5-9-36(10-6-24)19-28-33-7-8-34-28/h3-4,7-8,13-16,24,27,35H,5-6,9-12,17-19H2,1-2H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H36Cl2N6O2/c1-20-13-21(2)15-23(14-20)30(40)37-11-12-38(27(18-37)22-3-4-25(31)26(32)16-22)29(39)17-35-24-5-9-36(10-6-24)19-28-33-7-8-34-28/h3-4,7-8,13-16,24,27,35H,5-6,9-12,17-19H2,1-2H3,(H,33,34)/t27-/m0/s1

AuxInfo 1/1/N:27,28,1,2,18,19,7,8,20,21,22,23,6,3,4,5,30,24,29,11,12,10,9,26,13,14,25,15,17,16,39,40,31,32,36,35,33,34,38,37/E:(1,2)(5,6)(7,8)(9,10)(14,15)(20,21)(33,34)/F:27,28,1,2,18,19,8,7,20,21,22,23,6,3,4,5,30,24,29,11,12,10,9,26,13,14,25,15,17,16,39,40,32,31,36,35,33,34,38,37/E:(1,2)(5,6)(9,10)(14,15)(20,21)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d7;d3s4;s1d5;s3d6;d4s6;s2;s5d13;;s9;;;;s18;s19;;s22;;s10s24;s18s19;s11;s12;s15;s17;s7d15;s8s15;s16s22s24;s17s23s25;s20s21s29;s26s30;d16;d17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s32;s36;/rC:-1.7692,-6.5839,0;-1.7764,-7.5839,0;-5.6211,-2.7425,0;-4.2925,-1.6265,0;-.0341,-6.5915,0;-5.9231,-1.0339,0;-.5016,5.5527,0;.4984,5.5514,0;-4.6358,-2.5713,0;-.9024,-6.0851,0;-6.2665,-1.9787,0;-4.9344,-.853,0;-.9081,-8.0902,0;-.0325,-7.5966,0;0,4.0104,0;-3.5122,-3.9129,0;.4377,-3.2204,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1869,-2.7999,0;-1.1969,-2.6264,0;-1.8873,-4.5087,0;-.8973,-4.3351,0;;-7.2509,-2.1542,0;-4.5928,.0868,0;0,3.0104,0;.7807,-2.281,0;-.8098,4.5999,0;.812,4.6016,0;-2.5273,-3.7402,0;-.5473,-3.3931,0;0,2.0104,0;1.1236,-1.3417,0;-3.8552,-4.8523,0;1.0798,-3.9871,0;-.9154,-9.0902,0;.8313,-8.1004,0;-2.2011,-6.332,0;-2.2109,-7.8313,0;-5.7918,-3.2125,0;-3.7998,-1.5409,0;.3993,-6.3421,0;-6.2458,-.652,0;-.7955,5.9572,0;.7916,5.9564,0;-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;-2.6794,-2.7135,0;-2.1869,-2.2999,0;-1.3684,-2.1567,0;-.7646,-2.3751,0;-1.7172,-4.9788,0;-2.321,-4.7575,0;-.4054,-4.4243,0;-.321,-.3833,0;-7.1632,-2.6464,0;-7.3387,-1.662,0;-7.7432,-2.242,0;-4.1229,-.084,0;-5.0627,.2576,0;-4.422,.5567,0;.5,3.0104,0;-.5,3.0104,0;1.2503,-2.4525,0;.311,-2.1096,0;1.288,4.4484,0;1.6161,-1.2553,0;

Duplicates CHEMBL108350_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108350_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108350_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108350_p0.sdf

Formula	C₃₀H₃₆Cl₂N₆O₂
MW	583.56
InChIKey	WFWJOZNEVLNHAC-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	9
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	1
XLogP3	0
XLogP	3.85
logP	4.8178
PSA	84.57
MR	169.792
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.34778
PM7_Total_Energy_ev	-6411.8464
PM7_Electronic_Energy_ev	-63943.3799
PM7_Dipole_Debye	9.4654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	569.56
PM7_COSMO_Volue_cubic_ang	689.26
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-4.8145
PM7_Electronigativity_ev	4.8145
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	2.801137190332326
OPENEYE_Name	1-[(2~{R})-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-[[1-(1~{H}-imidazol-2-ylmethyl)-4-piperidyl]amino]ethanone
SMILES	c1cc(c(cc1C2CN(CCN2C(=O)CNC3CCN(CC3)Cc4ncc[nH]4)C(=O)c5cc(cc(c5)C)C)Cl)Cl
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(c(c1)Cl)Cl)C(=O)CNC1CCN(CC1)Cc1ncc[nH]1
InChI	1/C30H36Cl2N6O2/c1-20-13-21(2)15-23(14-20)30(40)37-11-12-38(27(18-37)22-3-4-25(31)26(32)16-22)29(39)17-35-24-5-9-36(10-6-24)19-28-33-7-8-34-28/h3-4,7-8,13-16,24,27,35H,5-6,9-12,17-19H2,1-2H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H36Cl2N6O2/c1-20-13-21(2)15-23(14-20)30(40)37-11-12-38(27(18-37)22-3-4-25(31)26(32)16-22)29(39)17-35-24-5-9-36(10-6-24)19-28-33-7-8-34-28/h3-4,7-8,13-16,24,27,35H,5-6,9-12,17-19H2,1-2H3,(H,33,34)/t27-/m0/s1
AuxInfo	1/1/N:27,28,1,2,18,19,7,8,20,21,22,23,6,3,4,5,30,24,29,11,12,10,9,26,13,14,25,15,17,16,39,40,31,32,36,35,33,34,38,37/E:(1,2)(5,6)(7,8)(9,10)(14,15)(20,21)(33,34)/F:27,28,1,2,18,19,8,7,20,21,22,23,6,3,4,5,30,24,29,11,12,10,9,26,13,14,25,15,17,16,39,40,32,31,36,35,33,34,38,37/E:(1,2)(5,6)(9,10)(14,15)(20,21)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d7;d3s4;s1d5;s3d6;d4s6;s2;s5d13;;s9;;;;s18;s19;;s22;;s10s24;s18s19;s11;s12;s15;s17;s7d15;s8s15;s16s22s24;s17s23s25;s20s21s29;s26s30;d16;d17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s32;s36;/rC:-1.7692,-6.5839,0;-1.7764,-7.5839,0;-5.6211,-2.7425,0;-4.2925,-1.6265,0;-.0341,-6.5915,0;-5.9231,-1.0339,0;-.5016,5.5527,0;.4984,5.5514,0;-4.6358,-2.5713,0;-.9024,-6.0851,0;-6.2665,-1.9787,0;-4.9344,-.853,0;-.9081,-8.0902,0;-.0325,-7.5966,0;0,4.0104,0;-3.5122,-3.9129,0;.4377,-3.2204,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1869,-2.7999,0;-1.1969,-2.6264,0;-1.8873,-4.5087,0;-.8973,-4.3351,0;;-7.2509,-2.1542,0;-4.5928,.0868,0;0,3.0104,0;.7807,-2.281,0;-.8098,4.5999,0;.812,4.6016,0;-2.5273,-3.7402,0;-.5473,-3.3931,0;0,2.0104,0;1.1236,-1.3417,0;-3.8552,-4.8523,0;1.0798,-3.9871,0;-.9154,-9.0902,0;.8313,-8.1004,0;-2.2011,-6.332,0;-2.2109,-7.8313,0;-5.7918,-3.2125,0;-3.7998,-1.5409,0;.3993,-6.3421,0;-6.2458,-.652,0;-.7955,5.9572,0;.7916,5.9564,0;-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;-2.6794,-2.7135,0;-2.1869,-2.2999,0;-1.3684,-2.1567,0;-.7646,-2.3751,0;-1.7172,-4.9788,0;-2.321,-4.7575,0;-.4054,-4.4243,0;-.321,-.3833,0;-7.1632,-2.6464,0;-7.3387,-1.662,0;-7.7432,-2.242,0;-4.1229,-.084,0;-5.0627,.2576,0;-4.422,.5567,0;.5,3.0104,0;-.5,3.0104,0;1.2503,-2.4525,0;.311,-2.1096,0;1.288,4.4484,0;1.6161,-1.2553,0;
Duplicates	CHEMBL108350_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108350_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108350_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108350_p0.sdf