CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103984_p7 (4103)

Formula C₂₅H₃₀Cl₂N₃O

MW 459.44

InChIKey DKPSOKZCQJXNEF-AJXDVBMXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

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 5.25

logP 5.7273

PSA 29.68

MR 139.556

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.7782

PM7_Total_Energy_ev -4857.17049

PM7_Electronic_Energy_ev -44306.91352

PM7_Dipole_Debye 24.10414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.301

PM7_LUMO_Energy_ev -3.895

PM7_COSMO_Area_square_ang 471.76

PM7_COSMO_Volue_cubic_ang 555.37

PM7_Electron_Affinity_ev 3.895

PM7_Ionization_Energy_ev 10.301

PM7_Energy_Gap_ev 6.406

PM7_Global_Hardness_ev 3.203

PM7_Global_Softness_ev 0.3122073056509522

PM7_Chemical_Potential_ev -7.098

PM7_Electronigativity_ev 7.098

PM7_Back_Donation_Energy_ev -0.80075

PM7_Electrophilicity_ev 7.864752419606619

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

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

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

InChI 1/C25H29Cl2N3O/c1-17(2)29-12-14-30(15-13-29)24(31)11-9-21-22-16-20(27)8-10-23(22)28(3)25(21)18-4-6-19(26)7-5-18/h4-8,10,16-17H,9,11-15H2,1-3H3/p+1/fC25H30Cl2N3O/h29H/q+1

InChI_3D 1S/C25H29Cl2N3O/c1-17(2)29-12-14-30(15-13-29)24(31)11-9-21-22-16-20(27)8-10-23(22)28(3)25(21)18-4-6-19(26)7-5-18/h4-8,10,16-17H,9,11-15H2,1-3H3/p+1

AuxInfo 1/1/N:20,21,22,1,2,4,5,6,23,3,24,18,19,16,17,7,25,9,12,13,10,8,11,15,14,30,31,26,28,27,29/E:(1,2)(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;;s16;s17;;;;s10;s15s23;s20s21;s11s14s22;s15s16s17;s18s19s25;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;s24;s24;s25;s28;/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;3.8524,-3.879,0;5.4977,-3.342,0;5.1369,-5.0389,0;6.4808,-3.551,0;6.12,-5.2479,0;9.2225,-3.2094,0;8.8116,-4.5626,0;3.0028,2.268,0;3.2345,-1.9769,0;3.5435,-2.9279,0;8.3404,-3.6805,0;2.6938,1.3169,0;4.8306,-4.087,0;6.7968,-4.505,0;3.1833,-4.6221,0;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;5.0732,-3.0778,0;5.6846,-2.8783,0;5.119,-5.5386,0;4.6416,-5.1075,0;6.4973,-3.0513,0;6.9757,-3.4796,0;6.543,-5.5145,0;5.9318,-5.7111,0;8.9869,-2.7684,0;9.4581,-3.6504,0;9.6635,-2.9739,0;9.2526,-4.327,0;8.3705,-4.7982,0;9.0471,-5.0036,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.71,-1.8224,0;2.759,-2.1314,0;4.019,-2.7735,0;3.0679,-3.0824,0;8.1049,-3.2395,0;7.1039,-4.8996,0;

Duplicates CHEMBL103984_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103984_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103984_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103984_p7.sdf

Formula	C₂₅H₃₀Cl₂N₃O
MW	459.44
InChIKey	DKPSOKZCQJXNEF-AJXDVBMXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
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	5.25
logP	5.7273
PSA	29.68
MR	139.556
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.7782
PM7_Total_Energy_ev	-4857.17049
PM7_Electronic_Energy_ev	-44306.91352
PM7_Dipole_Debye	24.10414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.301
PM7_LUMO_Energy_ev	-3.895
PM7_COSMO_Area_square_ang	471.76
PM7_COSMO_Volue_cubic_ang	555.37
PM7_Electron_Affinity_ev	3.895
PM7_Ionization_Energy_ev	10.301
PM7_Energy_Gap_ev	6.406
PM7_Global_Hardness_ev	3.203
PM7_Global_Softness_ev	0.3122073056509522
PM7_Chemical_Potential_ev	-7.098
PM7_Electronigativity_ev	7.098
PM7_Back_Donation_Energy_ev	-0.80075
PM7_Electrophilicity_ev	7.864752419606619
OPENEYE_Name	3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]-1-(4-isopropylpiperazin-4-ium-1-yl)propan-1-one
SMILES	c1cc(ccc1c2c(c3cc(ccc3n2C)Cl)CCC(=O)N4CC[NH+](CC4)C(C)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(CCC(=O)N1CC[NH+](CC1)C(C)C)c(n2C)c1ccc(cc1)Cl
InChI	1/C25H29Cl2N3O/c1-17(2)29-12-14-30(15-13-29)24(31)11-9-21-22-16-20(27)8-10-23(22)28(3)25(21)18-4-6-19(26)7-5-18/h4-8,10,16-17H,9,11-15H2,1-3H3/p+1/fC25H30Cl2N3O/h29H/q+1
InChI_3D	1S/C25H29Cl2N3O/c1-17(2)29-12-14-30(15-13-29)24(31)11-9-21-22-16-20(27)8-10-23(22)28(3)25(21)18-4-6-19(26)7-5-18/h4-8,10,16-17H,9,11-15H2,1-3H3/p+1
AuxInfo	1/1/N:20,21,22,1,2,4,5,6,23,3,24,18,19,16,17,7,25,9,12,13,10,8,11,15,14,30,31,26,28,27,29/E:(1,2)(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;;s16;s17;;;;s10;s15s23;s20s21;s11s14s22;s15s16s17;s18s19s25;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;s24;s24;s25;s28;/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;3.8524,-3.879,0;5.4977,-3.342,0;5.1369,-5.0389,0;6.4808,-3.551,0;6.12,-5.2479,0;9.2225,-3.2094,0;8.8116,-4.5626,0;3.0028,2.268,0;3.2345,-1.9769,0;3.5435,-2.9279,0;8.3404,-3.6805,0;2.6938,1.3169,0;4.8306,-4.087,0;6.7968,-4.505,0;3.1833,-4.6221,0;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;5.0732,-3.0778,0;5.6846,-2.8783,0;5.119,-5.5386,0;4.6416,-5.1075,0;6.4973,-3.0513,0;6.9757,-3.4796,0;6.543,-5.5145,0;5.9318,-5.7111,0;8.9869,-2.7684,0;9.4581,-3.6504,0;9.6635,-2.9739,0;9.2526,-4.327,0;8.3705,-4.7982,0;9.0471,-5.0036,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.71,-1.8224,0;2.759,-2.1314,0;4.019,-2.7735,0;3.0679,-3.0824,0;8.1049,-3.2395,0;7.1039,-4.8996,0;
Duplicates	CHEMBL103984_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103984_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103984_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103984_p7.sdf