CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108350_p7 (8914)

Formula C₃₀H₃₈Cl₂N₆O₂

MW 585.58

InChIKey WFWJOZNEVLNHAC-YSBJCTJPNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.85

logP 3.6149

PSA 90.35

MR 172.012

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 327.8373

PM7_Total_Energy_ev -6423.74144

PM7_Electronic_Energy_ev -66646.21949

PM7_Dipole_Debye 45.98228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.376

PM7_LUMO_Energy_ev -6.723

PM7_COSMO_Area_square_ang 556.8

PM7_COSMO_Volue_cubic_ang 701.81

PM7_Electron_Affinity_ev 6.723

PM7_Ionization_Energy_ev 12.376

PM7_Energy_Gap_ev 5.653

PM7_Global_Hardness_ev 2.8265

PM7_Global_Softness_ev 0.3537944454272068

PM7_Chemical_Potential_ev -9.5495

PM7_Electronigativity_ev 9.5495

PM7_Back_Donation_Energy_ev -0.706625

PM7_Electrophilicity_ev 16.131779630284804

OPENEYE_Name [2-[(2~{R})-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxo-ethyl]-[1-(1~{H}-imidazol-2-ylmethyl)piperidin-1-ium-4-yl]ammonium

SMILES c1cc(c(cc1C2CN(CCN2C(=O)C[NH2+]C3CC[NH+](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)C[NH2+][C@@H]1CC[N@H+](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)/p+2/fC30H38Cl2N6O2/h33,35-36H/q+2

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)/p+2/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:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;/rC:4.2171,-6.468,0;5.0795,-6.9742,0;-1.0355,-7.8831,0;-1.3378,-6.1745,0;5.0912,-4.9691,0;-2.6663,-7.2904,0;-3.1491,4.9699,0;-2.3835,5.6132,0;-.6912,-6.9442,0;4.2185,-5.4679,0;-2.0198,-8.0601,0;-2.3286,-6.3437,0;5.9522,-6.4754,0;5.9625,-5.4703,0;-1.7718,4.1135,0;1.0325,-6.642,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7312,-4.9378,0;1.0759,-3.9936,0;2.3608,-5.5327,0;2.7055,-4.5885,0;;-2.36,-9.0005,0;-2.9717,-5.578,0;-1.1275,3.3488,0;1.7656,-2.1083,0;-2.7709,4.0427,0;-1.5317,5.0889,0;1.3754,-5.7027,0;2.0647,-3.8144,0;0,2.0104,0;1.1236,-1.3417,0;1.6745,-7.4087,0;3.3926,-2.7023,0;6.8145,-6.9817,0;6.8307,-4.9741,0;3.783,-6.7161,0;5.0766,-7.4742,0;-.714,-8.266,0;-1.1656,-5.7051,0;5.0919,-4.4691,0;-3.1584,-7.3789,0;-3.6345,5.0899,0;-2.4202,6.1119,0;-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;.4102,-5.3211,0;.2982,-4.6878,0;.5834,-3.9073,0;1.0745,-3.4936,0;2.8531,-5.6204,0;2.3594,-6.0327,0;3.0287,-4.2071,0;-.321,-.3833,0;-2.8302,-8.8304,0;-1.8898,-9.1706,0;-2.5301,-9.4707,0;-2.5888,-5.2564,0;-3.3546,-5.8996,0;-3.2933,-5.1951,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.3823,-2.4294,0;2.149,-1.7873,0;-1.069,5.2784,0;1.5069,-1.0206,0;.3221,2.3928,0;.7402,-1.6627,0;

Duplicates CHEMBL108350_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108350_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108350_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108350_p7.sdf

Formula	C₃₀H₃₈Cl₂N₆O₂
MW	585.58
InChIKey	WFWJOZNEVLNHAC-YSBJCTJPNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.85
logP	3.6149
PSA	90.35
MR	172.012
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	327.8373
PM7_Total_Energy_ev	-6423.74144
PM7_Electronic_Energy_ev	-66646.21949
PM7_Dipole_Debye	45.98228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.376
PM7_LUMO_Energy_ev	-6.723
PM7_COSMO_Area_square_ang	556.8
PM7_COSMO_Volue_cubic_ang	701.81
PM7_Electron_Affinity_ev	6.723
PM7_Ionization_Energy_ev	12.376
PM7_Energy_Gap_ev	5.653
PM7_Global_Hardness_ev	2.8265
PM7_Global_Softness_ev	0.3537944454272068
PM7_Chemical_Potential_ev	-9.5495
PM7_Electronigativity_ev	9.5495
PM7_Back_Donation_Energy_ev	-0.706625
PM7_Electrophilicity_ev	16.131779630284804
OPENEYE_Name	[2-[(2~{R})-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxo-ethyl]-[1-(1~{H}-imidazol-2-ylmethyl)piperidin-1-ium-4-yl]ammonium
SMILES	c1cc(c(cc1C2CN(CCN2C(=O)C[NH2+]C3CC[NH+](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)C[NH2+][C@@H]1CC[N@H+](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)/p+2/fC30H38Cl2N6O2/h33,35-36H/q+2
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)/p+2/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:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;/rC:4.2171,-6.468,0;5.0795,-6.9742,0;-1.0355,-7.8831,0;-1.3378,-6.1745,0;5.0912,-4.9691,0;-2.6663,-7.2904,0;-3.1491,4.9699,0;-2.3835,5.6132,0;-.6912,-6.9442,0;4.2185,-5.4679,0;-2.0198,-8.0601,0;-2.3286,-6.3437,0;5.9522,-6.4754,0;5.9625,-5.4703,0;-1.7718,4.1135,0;1.0325,-6.642,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7312,-4.9378,0;1.0759,-3.9936,0;2.3608,-5.5327,0;2.7055,-4.5885,0;;-2.36,-9.0005,0;-2.9717,-5.578,0;-1.1275,3.3488,0;1.7656,-2.1083,0;-2.7709,4.0427,0;-1.5317,5.0889,0;1.3754,-5.7027,0;2.0647,-3.8144,0;0,2.0104,0;1.1236,-1.3417,0;1.6745,-7.4087,0;3.3926,-2.7023,0;6.8145,-6.9817,0;6.8307,-4.9741,0;3.783,-6.7161,0;5.0766,-7.4742,0;-.714,-8.266,0;-1.1656,-5.7051,0;5.0919,-4.4691,0;-3.1584,-7.3789,0;-3.6345,5.0899,0;-2.4202,6.1119,0;-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;.4102,-5.3211,0;.2982,-4.6878,0;.5834,-3.9073,0;1.0745,-3.4936,0;2.8531,-5.6204,0;2.3594,-6.0327,0;3.0287,-4.2071,0;-.321,-.3833,0;-2.8302,-8.8304,0;-1.8898,-9.1706,0;-2.5301,-9.4707,0;-2.5888,-5.2564,0;-3.3546,-5.8996,0;-3.2933,-5.1951,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.3823,-2.4294,0;2.149,-1.7873,0;-1.069,5.2784,0;1.5069,-1.0206,0;.3221,2.3928,0;.7402,-1.6627,0;
Duplicates	CHEMBL108350_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108350_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108350_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108350_p7.sdf