CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102730_p7 (2851)

Formula C₂₈H₃₄Cl₂N₃O

MW 499.5

InChIKey BDUFSRWYMLBPMN-SVSHCYRJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 6

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 6.36

logP 6.6516

PSA 29.68

MR 151.863

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.00923

PM7_Total_Energy_ev -5279.9732

PM7_Electronic_Energy_ev -50514.1793

PM7_Dipole_Debye 21.29688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.284

PM7_LUMO_Energy_ev -3.802

PM7_COSMO_Area_square_ang 509.17

PM7_COSMO_Volue_cubic_ang 602.29

PM7_Electron_Affinity_ev 3.802

PM7_Ionization_Energy_ev 10.284

PM7_Energy_Gap_ev 6.482

PM7_Global_Hardness_ev 3.241

PM7_Global_Softness_ev 0.308546744831842

PM7_Chemical_Potential_ev -7.043

PM7_Electronigativity_ev 7.043

PM7_Back_Donation_Energy_ev -0.81025

PM7_Electrophilicity_ev 7.652553070040111

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

SMILES c1cc(ccc1c2c(c3cc(ccc3n2C)Cl)CCC(=O)N4CC[NH+](CC4)C5CCCCC5)Cl

Canonical_SMILES Clc1ccc2c(c1)c(CCC(=O)N1CC[NH+](CC1)C1CCCCC1)c(n2C)c1ccc(cc1)Cl

InChI 1/C28H33Cl2N3O/c1-31-26-13-11-22(30)19-25(26)24(28(31)20-7-9-21(29)10-8-20)12-14-27(34)33-17-15-32(16-18-33)23-5-3-2-4-6-23/h7-11,13,19,23H,2-6,12,14-18H2,1H3/p+1/fC28H34Cl2N3O/h32H/q+1

InChI_3D 1S/C28H33Cl2N3O/c1-31-26-13-11-22(30)19-25(26)24(28(31)20-7-9-21(29)10-8-20)12-14-27(34)33-17-15-32(16-18-33)23-5-3-2-4-6-23/h7-11,13,19,23H,2-6,12,14-18H2,1H3/p+1

AuxInfo 1/1/N:26,16,17,18,19,20,1,2,4,5,6,27,3,28,23,24,21,22,7,9,12,13,25,10,8,11,15,14,33,34,29,31,30,32/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;s16;s16;s17;s18;;;s21;s22;s19s20;;s10;s15s27;s11s14s26;s15s21s22;s23s24s25;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s31;/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;10.0751,-3.3854,0;9.4081,-4.1304,0;9.769,-2.4334,0;8.4249,-3.9214,0;8.7857,-2.2243,0;5.266,-2.6287,0;4.9052,-4.3256,0;6.2491,-2.8377,0;5.8883,-4.5346,0;8.1087,-2.9672,0;3.0028,2.268,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5988,-3.3737,0;6.5651,-3.7917,0;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;10.5169,-3.1511,0;10.3833,-3.7791,0;9.8326,-4.3946,0;9.2212,-4.5942,0;9.7869,-1.9337,0;10.2642,-2.3648,0;8.4084,-4.4211,0;7.93,-3.9929,0;8.3628,-1.9576,0;8.974,-1.7611,0;4.8415,-2.3645,0;5.4529,-2.165,0;4.8873,-4.8253,0;4.4099,-4.3942,0;6.2656,-2.338,0;6.7439,-2.7663,0;6.3113,-4.8012,0;5.7001,-4.9978,0;7.8017,-2.5726,0;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;6.8722,-4.1863,0;

Duplicates CHEMBL102730_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102730_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102730_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102730_p7.sdf

Formula	C₂₈H₃₄Cl₂N₃O
MW	499.5
InChIKey	BDUFSRWYMLBPMN-SVSHCYRJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	6
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	6.36
logP	6.6516
PSA	29.68
MR	151.863
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.00923
PM7_Total_Energy_ev	-5279.9732
PM7_Electronic_Energy_ev	-50514.1793
PM7_Dipole_Debye	21.29688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.284
PM7_LUMO_Energy_ev	-3.802
PM7_COSMO_Area_square_ang	509.17
PM7_COSMO_Volue_cubic_ang	602.29
PM7_Electron_Affinity_ev	3.802
PM7_Ionization_Energy_ev	10.284
PM7_Energy_Gap_ev	6.482
PM7_Global_Hardness_ev	3.241
PM7_Global_Softness_ev	0.308546744831842
PM7_Chemical_Potential_ev	-7.043
PM7_Electronigativity_ev	7.043
PM7_Back_Donation_Energy_ev	-0.81025
PM7_Electrophilicity_ev	7.652553070040111
OPENEYE_Name	3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]-1-(4-cyclohexylpiperazin-4-ium-1-yl)propan-1-one
SMILES	c1cc(ccc1c2c(c3cc(ccc3n2C)Cl)CCC(=O)N4CC[NH+](CC4)C5CCCCC5)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(CCC(=O)N1CC[NH+](CC1)C1CCCCC1)c(n2C)c1ccc(cc1)Cl
InChI	1/C28H33Cl2N3O/c1-31-26-13-11-22(30)19-25(26)24(28(31)20-7-9-21(29)10-8-20)12-14-27(34)33-17-15-32(16-18-33)23-5-3-2-4-6-23/h7-11,13,19,23H,2-6,12,14-18H2,1H3/p+1/fC28H34Cl2N3O/h32H/q+1
InChI_3D	1S/C28H33Cl2N3O/c1-31-26-13-11-22(30)19-25(26)24(28(31)20-7-9-21(29)10-8-20)12-14-27(34)33-17-15-32(16-18-33)23-5-3-2-4-6-23/h7-11,13,19,23H,2-6,12,14-18H2,1H3/p+1
AuxInfo	1/1/N:26,16,17,18,19,20,1,2,4,5,6,27,3,28,23,24,21,22,7,9,12,13,25,10,8,11,15,14,33,34,29,31,30,32/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;s16;s16;s17;s18;;;s21;s22;s19s20;;s10;s15s27;s11s14s26;s15s21s22;s23s24s25;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s31;/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;10.0751,-3.3854,0;9.4081,-4.1304,0;9.769,-2.4334,0;8.4249,-3.9214,0;8.7857,-2.2243,0;5.266,-2.6287,0;4.9052,-4.3256,0;6.2491,-2.8377,0;5.8883,-4.5346,0;8.1087,-2.9672,0;3.0028,2.268,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5988,-3.3737,0;6.5651,-3.7917,0;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;10.5169,-3.1511,0;10.3833,-3.7791,0;9.8326,-4.3946,0;9.2212,-4.5942,0;9.7869,-1.9337,0;10.2642,-2.3648,0;8.4084,-4.4211,0;7.93,-3.9929,0;8.3628,-1.9576,0;8.974,-1.7611,0;4.8415,-2.3645,0;5.4529,-2.165,0;4.8873,-4.8253,0;4.4099,-4.3942,0;6.2656,-2.338,0;6.7439,-2.7663,0;6.3113,-4.8012,0;5.7001,-4.9978,0;7.8017,-2.5726,0;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;6.8722,-4.1863,0;
Duplicates	CHEMBL102730_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102730_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102730_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102730_p7.sdf