CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102811_p7 (2925)

Formula C₂₇H₃₄Cl₂N₃O

MW 487.49

InChIKey PONFEEVYOJAPRZ-MUERDVNTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.03

logP 6.365

PSA 29.68

MR 148.91

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.47444

PM7_Total_Energy_ev -5157.16226

PM7_Electronic_Energy_ev -48839.87446

PM7_Dipole_Debye 22.15128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.283

PM7_LUMO_Energy_ev -3.83

PM7_COSMO_Area_square_ang 504.23

PM7_COSMO_Volue_cubic_ang 603.13

PM7_Electron_Affinity_ev 3.83

PM7_Ionization_Energy_ev 10.283

PM7_Energy_Gap_ev 6.453

PM7_Global_Hardness_ev 3.2265

PM7_Global_Softness_ev 0.3099333643266698

PM7_Chemical_Potential_ev -7.0565

PM7_Electronigativity_ev 7.0565

PM7_Back_Donation_Energy_ev -0.806625

PM7_Electrophilicity_ev 7.716440763985743

OPENEYE_Name 3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]-1-[4-(2,2-dimethylpropyl)piperazin-4-ium-1-yl]propan-1-one

SMILES c1cc(ccc1c2c(c3cc(ccc3n2C)Cl)CCC(=O)N4CC[NH+](CC4)CC(C)(C)C)Cl

Canonical_SMILES Clc1ccc2c(c1)c(CCC(=O)N1CC[NH+](CC1)CC(C)(C)C)c(n2C)c1ccc(cc1)Cl

InChI 1/C27H33Cl2N3O/c1-27(2,3)18-31-13-15-32(16-14-31)25(33)12-10-22-23-17-21(29)9-11-24(23)30(4)26(22)19-5-7-20(28)8-6-19/h5-9,11,17H,10,12-16,18H2,1-4H3/p+1/fC27H34Cl2N3O/h31H/q+1

InChI_3D 1S/C27H33Cl2N3O/c1-27(2,3)18-31-13-15-32(16-14-31)25(33)12-10-22-23-17-21(29)9-11-24(23)30(4)26(22)19-5-7-20(28)8-6-19/h5-9,11,17H,10,12-16,18H2,1-4H3/p+1

AuxInfo 1/1/N:20,21,22,23,1,2,4,5,6,24,3,25,18,19,16,17,7,26,9,12,13,10,8,11,15,14,27,32,33,28,30,29,31/E:(1,2,3)(5,6)(7,8)(13,14)(15,16)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;;s16;s17;;;;;s10;s15s24;;s20s21s22s26;s11s14s23;s15s16s17;s18s19s26;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;/rC:4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;5.9996,-2.7847,0;5.6388,-4.4816,0;6.9827,-2.9937,0;6.6219,-4.6906,0;10.6064,-2.181,0;10.1955,-3.5341,0;9.2533,-1.77,0;3.0028,2.268,0;3.0028,-1.2636,0;3.3117,-2.2146,0;8.8423,-3.1232,0;9.7244,-2.6521,0;2.6938,1.3169,0;5.3325,-3.5296,0;7.2987,-3.9477,0;2.9515,-3.9088,0;7.2962,.5025,0;-.8653,-.5013,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;5.5751,-2.5205,0;6.1865,-2.3209,0;5.6209,-4.9812,0;5.1435,-4.5502,0;6.9992,-2.494,0;7.4775,-2.9222,0;7.0449,-4.9572,0;6.4337,-5.1538,0;10.842,-2.622,0;10.3709,-1.7399,0;11.0475,-1.9454,0;10.6365,-3.2986,0;9.7545,-3.7697,0;10.4311,-3.9752,0;8.8122,-2.0056,0;9.6943,-1.5345,0;9.0177,-1.329,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;9.0779,-3.5642,0;8.6068,-2.6822,0;7.6058,-4.3423,0;

Duplicates CHEMBL102811_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102811_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102811_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102811_p7.sdf

Formula	C₂₇H₃₄Cl₂N₃O
MW	487.49
InChIKey	PONFEEVYOJAPRZ-MUERDVNTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.03
logP	6.365
PSA	29.68
MR	148.91
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.47444
PM7_Total_Energy_ev	-5157.16226
PM7_Electronic_Energy_ev	-48839.87446
PM7_Dipole_Debye	22.15128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.283
PM7_LUMO_Energy_ev	-3.83
PM7_COSMO_Area_square_ang	504.23
PM7_COSMO_Volue_cubic_ang	603.13
PM7_Electron_Affinity_ev	3.83
PM7_Ionization_Energy_ev	10.283
PM7_Energy_Gap_ev	6.453
PM7_Global_Hardness_ev	3.2265
PM7_Global_Softness_ev	0.3099333643266698
PM7_Chemical_Potential_ev	-7.0565
PM7_Electronigativity_ev	7.0565
PM7_Back_Donation_Energy_ev	-0.806625
PM7_Electrophilicity_ev	7.716440763985743
OPENEYE_Name	3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]-1-[4-(2,2-dimethylpropyl)piperazin-4-ium-1-yl]propan-1-one
SMILES	c1cc(ccc1c2c(c3cc(ccc3n2C)Cl)CCC(=O)N4CC[NH+](CC4)CC(C)(C)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(CCC(=O)N1CC[NH+](CC1)CC(C)(C)C)c(n2C)c1ccc(cc1)Cl
InChI	1/C27H33Cl2N3O/c1-27(2,3)18-31-13-15-32(16-14-31)25(33)12-10-22-23-17-21(29)9-11-24(23)30(4)26(22)19-5-7-20(28)8-6-19/h5-9,11,17H,10,12-16,18H2,1-4H3/p+1/fC27H34Cl2N3O/h31H/q+1
InChI_3D	1S/C27H33Cl2N3O/c1-27(2,3)18-31-13-15-32(16-14-31)25(33)12-10-22-23-17-21(29)9-11-24(23)30(4)26(22)19-5-7-20(28)8-6-19/h5-9,11,17H,10,12-16,18H2,1-4H3/p+1
AuxInfo	1/1/N:20,21,22,23,1,2,4,5,6,24,3,25,18,19,16,17,7,26,9,12,13,10,8,11,15,14,27,32,33,28,30,29,31/E:(1,2,3)(5,6)(7,8)(13,14)(15,16)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;;s16;s17;;;;;s10;s15s24;;s20s21s22s26;s11s14s23;s15s16s17;s18s19s26;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;/rC:4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;5.9996,-2.7847,0;5.6388,-4.4816,0;6.9827,-2.9937,0;6.6219,-4.6906,0;10.6064,-2.181,0;10.1955,-3.5341,0;9.2533,-1.77,0;3.0028,2.268,0;3.0028,-1.2636,0;3.3117,-2.2146,0;8.8423,-3.1232,0;9.7244,-2.6521,0;2.6938,1.3169,0;5.3325,-3.5296,0;7.2987,-3.9477,0;2.9515,-3.9088,0;7.2962,.5025,0;-.8653,-.5013,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;5.5751,-2.5205,0;6.1865,-2.3209,0;5.6209,-4.9812,0;5.1435,-4.5502,0;6.9992,-2.494,0;7.4775,-2.9222,0;7.0449,-4.9572,0;6.4337,-5.1538,0;10.842,-2.622,0;10.3709,-1.7399,0;11.0475,-1.9454,0;10.6365,-3.2986,0;9.7545,-3.7697,0;10.4311,-3.9752,0;8.8122,-2.0056,0;9.6943,-1.5345,0;9.0177,-1.329,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;9.0779,-3.5642,0;8.6068,-2.6822,0;7.6058,-4.3423,0;
Duplicates	CHEMBL102811_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102811_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102811_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102811_p7.sdf