CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190056_t1 (2532228)

Formula C₂₄H₂₂Cl₂N₆

MW 465.38

InChIKey LRCHHOBUKCWDEV-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.41

logP 5.6037

PSA 75.18

MR 128.313

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.7209

PM7_Total_Energy_ev -4894.32176

PM7_Electronic_Energy_ev -45394.23875

PM7_Dipole_Debye 8.41302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 428.85

PM7_COSMO_Volue_cubic_ang 540.54

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 8.207

PM7_Global_Hardness_ev 4.1035

PM7_Global_Softness_ev 0.24369440721335445

PM7_Chemical_Potential_ev -4.6865

PM7_Electronigativity_ev 4.6865

PM7_Back_Donation_Energy_ev -1.025875

PM7_Electrophilicity_ev 2.67616452418667

OPENEYE_Name 3-[[5-[(3,5-dichlorophenyl)methyl]-4-[3-(1~{H}-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1~{H}-indole

SMILES c1ccc2c(c1)c(c[nH]2)Cc3nnc(n3CCCc4cnc[nH]4)Cc5cc(cc(c5)Cl)Cl

Canonical_SMILES Clc1cc(cc(c1)Cl)Cc1nnc(n1CCCc1cnc[nH]1)Cc1c[nH]c2c1cccc2

InChI 1/C24H22Cl2N6/c25-18-8-16(9-19(26)12-18)10-23-30-31-24(32(23)7-3-4-20-14-27-15-29-20)11-17-13-28-22-6-2-1-5-21(17)22/h1-2,5-6,8-9,12-15,28H,3-4,7,10-11H2,(H,27,29)/f/h29H

InChI_3D 1S/C24H22Cl2N6/c25-18-8-16(9-19(26)12-18)10-23-30-31-24(32(23)7-3-4-20-14-27-15-29-20)11-17-13-28-22-6-2-1-5-21(17)22/h1-2,5-6,8-9,12-15,28H,3-4,7,10-11H2,(H,27,29)

AuxInfo 1/1/N:1,2,23,22,3,4,24,5,6,20,21,7,8,9,10,12,13,15,16,17,11,14,18,19,31,32,28,29,25,26,27,30/E:(8,9)(18,19)(25,26)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;;d3;d5s6;d8s11;d4s11;s5d7;d6s7;d9;;;s12s18;s13s19;s17;s22;s23;s10s17;d18;d19s26;s9d10;s8s14;s18s19s24;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.7104,-5.9411,0;3.3589,-6.4825,0;2.0659,-7.6394,0;3.2858,.5023,0;-1.8624,-2.2028,0;-2.8199,-3.5119,0;1.736,-.0012,0;2.6886,-5.7334,0;2.6938,-.3125,0;1.736,1.0058,0;1.3956,-6.8903,0;3.0509,-7.4393,0;-1.2785,-3.0147,0;3.3098,-3.8323,0;3.3117,-2.2146,0;2.9992,-4.7828,0;3.0028,-1.2636,0;-.2785,-3.0165,0;.7215,-3.0182,0;1.7215,-3.02,0;-1.8654,-3.8247,0;4.2632,-3.5255,0;4.2641,-2.5209,0;-2.8154,-2.5102,0;2.6938,1.3169,0;2.7215,-3.0218,0;.4165,-7.0937,0;3.7177,-8.1845,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.377,-5.5685,0;3.848,-6.3786,0;1.9085,-8.114,0;3.7858,.5023,0;-1.7062,-1.7279,0;-3.2254,-3.8043,0;2.5239,-4.6275,0;3.4745,-4.9381,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-.2776,-2.5165,0;-.2794,-3.5165,0;.7224,-2.5182,0;.7206,-3.5182,0;1.7224,-2.52,0;1.7206,-3.52,0;-1.7112,-4.3003,0;2.8483,1.7924,0;

Duplicates CHEMBL5190056_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190056_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190056_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190056_t1.sdf

Formula	C₂₄H₂₂Cl₂N₆
MW	465.38
InChIKey	LRCHHOBUKCWDEV-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.41
logP	5.6037
PSA	75.18
MR	128.313
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.7209
PM7_Total_Energy_ev	-4894.32176
PM7_Electronic_Energy_ev	-45394.23875
PM7_Dipole_Debye	8.41302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	428.85
PM7_COSMO_Volue_cubic_ang	540.54
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	8.207
PM7_Global_Hardness_ev	4.1035
PM7_Global_Softness_ev	0.24369440721335445
PM7_Chemical_Potential_ev	-4.6865
PM7_Electronigativity_ev	4.6865
PM7_Back_Donation_Energy_ev	-1.025875
PM7_Electrophilicity_ev	2.67616452418667
OPENEYE_Name	3-[[5-[(3,5-dichlorophenyl)methyl]-4-[3-(1~{H}-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)Cc3nnc(n3CCCc4cnc[nH]4)Cc5cc(cc(c5)Cl)Cl
Canonical_SMILES	Clc1cc(cc(c1)Cl)Cc1nnc(n1CCCc1cnc[nH]1)Cc1c[nH]c2c1cccc2
InChI	1/C24H22Cl2N6/c25-18-8-16(9-19(26)12-18)10-23-30-31-24(32(23)7-3-4-20-14-27-15-29-20)11-17-13-28-22-6-2-1-5-21(17)22/h1-2,5-6,8-9,12-15,28H,3-4,7,10-11H2,(H,27,29)/f/h29H
InChI_3D	1S/C24H22Cl2N6/c25-18-8-16(9-19(26)12-18)10-23-30-31-24(32(23)7-3-4-20-14-27-15-29-20)11-17-13-28-22-6-2-1-5-21(17)22/h1-2,5-6,8-9,12-15,28H,3-4,7,10-11H2,(H,27,29)
AuxInfo	1/1/N:1,2,23,22,3,4,24,5,6,20,21,7,8,9,10,12,13,15,16,17,11,14,18,19,31,32,28,29,25,26,27,30/E:(8,9)(18,19)(25,26)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;;d3;d5s6;d8s11;d4s11;s5d7;d6s7;d9;;;s12s18;s13s19;s17;s22;s23;s10s17;d18;d19s26;s9d10;s8s14;s18s19s24;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.7104,-5.9411,0;3.3589,-6.4825,0;2.0659,-7.6394,0;3.2858,.5023,0;-1.8624,-2.2028,0;-2.8199,-3.5119,0;1.736,-.0012,0;2.6886,-5.7334,0;2.6938,-.3125,0;1.736,1.0058,0;1.3956,-6.8903,0;3.0509,-7.4393,0;-1.2785,-3.0147,0;3.3098,-3.8323,0;3.3117,-2.2146,0;2.9992,-4.7828,0;3.0028,-1.2636,0;-.2785,-3.0165,0;.7215,-3.0182,0;1.7215,-3.02,0;-1.8654,-3.8247,0;4.2632,-3.5255,0;4.2641,-2.5209,0;-2.8154,-2.5102,0;2.6938,1.3169,0;2.7215,-3.0218,0;.4165,-7.0937,0;3.7177,-8.1845,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.377,-5.5685,0;3.848,-6.3786,0;1.9085,-8.114,0;3.7858,.5023,0;-1.7062,-1.7279,0;-3.2254,-3.8043,0;2.5239,-4.6275,0;3.4745,-4.9381,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-.2776,-2.5165,0;-.2794,-3.5165,0;.7224,-2.5182,0;.7206,-3.5182,0;1.7224,-2.52,0;1.7206,-3.52,0;-1.7112,-4.3003,0;2.8483,1.7924,0;
Duplicates	CHEMBL5190056_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190056_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190056_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190056_t1.sdf