CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198638 (2541568)

Formula C₁₉H₁₂ClF₃N₆S

MW 448.86

InChIKey KZZIRPQJBKCZNK-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 6.3005

PSA 103.86

MR 110.034

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.34579

PM7_Total_Energy_ev -5451.30887

PM7_Electronic_Energy_ev -41700.96349

PM7_Dipole_Debye 2.10018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 388.61

PM7_COSMO_Volue_cubic_ang 466.03

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 7.77

PM7_Global_Hardness_ev 3.885

PM7_Global_Softness_ev 0.2574002574002574

PM7_Chemical_Potential_ev -4.987

PM7_Electronigativity_ev 4.987

PM7_Back_Donation_Energy_ev -0.97125

PM7_Electrophilicity_ev 3.200793951093951

OPENEYE_Name 5-chloro-~{N}2-[6-(3-thienyl)pyridazin-3-yl]-~{N}4-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

SMILES c1cc(cc(c1)Nc2c(cnc(n2)Nc3ccc(nn3)c4ccsc4)Cl)C(F)(F)F

Canonical_SMILES Clc1cnc(nc1Nc1cccc(c1)C(F)(F)F)Nc1ccc(nn1)c1cscc1

InChI 1/C19H12ClF3N6S/c20-14-9-24-18(26-16-5-4-15(28-29-16)11-6-7-30-10-11)27-17(14)25-13-3-1-2-12(8-13)19(21,22)23/h1-10H,(H2,24,25,26,27,29)/f/h25-26H

InChI_3D 1S/C19H12ClF3N6S/c20-14-9-24-18(26-16-5-4-15(28-29-16)11-6-7-30-10-11)27-17(14)25-13-3-1-2-12(8-13)19(21,22)23/h1-10H,(H2,24,25,26,27,29)

AuxInfo 1/1/N:1,2,3,4,5,6,9,7,8,10,11,12,13,14,15,16,17,18,19,30,26,27,28,20,24,25,22,21,23,29/E:(21,22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNNFFFSClHHHHHHHHHHHH/rB:d1;s1;;d4;;;;d6;;s6d10;s2d7;d3s7;d8;s4s11;s5;s14;;s12;s8d18;d15;d17s18;d16s21;s13s17;s16s18;s19;s19;s19;s9s10;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s25;/rC:1.7197,3.0028,0;1.7211,4.0029,0;2.591,2.5016,0;;.8674,-.4976,0;-1.7807,1.0915,0;3.4563,4.0054,0;5.2016,.0002,0;-2.4509,1.8336,0;-.9738,2.4985,0;-.8675,1.5026,0;2.585,4.5067,0;3.4637,3.0003,0;5.2001,1.0053,0;0,1.0051,0;1.7348,0,0;4.332,1.5016,0;3.4668,-.0024,0;2.582,5.5067,0;4.335,-.5086,0;.8674,1.5126,0;3.4653,1.0027,0;1.7348,1.0051,0;4.3305,2.5016,0;2.6001,-.5012,0;3.582,5.5097,0;1.582,5.5037,0;2.5791,6.5067,0;-1.9572,2.7037,0;6.0647,1.5078,0;1.2867,2.7528,0;1.2877,4.2522,0;2.5903,2.0016,0;-.4327,-.2506,0;.8674,-.9976,0;-1.8833,.6021,0;3.8881,4.2573,0;5.6358,-.2479,0;-2.9479,1.7791,0;-.6032,2.8341,0;4.7631,2.7523,0;2.5994,-1.0012,0;

Duplicates CHEMBL5198638

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198638.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198638.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198638.sdf

Formula	C₁₉H₁₂ClF₃N₆S
MW	448.86
InChIKey	KZZIRPQJBKCZNK-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	6.3005
PSA	103.86
MR	110.034
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.34579
PM7_Total_Energy_ev	-5451.30887
PM7_Electronic_Energy_ev	-41700.96349
PM7_Dipole_Debye	2.10018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	388.61
PM7_COSMO_Volue_cubic_ang	466.03
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	7.77
PM7_Global_Hardness_ev	3.885
PM7_Global_Softness_ev	0.2574002574002574
PM7_Chemical_Potential_ev	-4.987
PM7_Electronigativity_ev	4.987
PM7_Back_Donation_Energy_ev	-0.97125
PM7_Electrophilicity_ev	3.200793951093951
OPENEYE_Name	5-chloro-~{N}2-[6-(3-thienyl)pyridazin-3-yl]-~{N}4-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILES	c1cc(cc(c1)Nc2c(cnc(n2)Nc3ccc(nn3)c4ccsc4)Cl)C(F)(F)F
Canonical_SMILES	Clc1cnc(nc1Nc1cccc(c1)C(F)(F)F)Nc1ccc(nn1)c1cscc1
InChI	1/C19H12ClF3N6S/c20-14-9-24-18(26-16-5-4-15(28-29-16)11-6-7-30-10-11)27-17(14)25-13-3-1-2-12(8-13)19(21,22)23/h1-10H,(H2,24,25,26,27,29)/f/h25-26H
InChI_3D	1S/C19H12ClF3N6S/c20-14-9-24-18(26-16-5-4-15(28-29-16)11-6-7-30-10-11)27-17(14)25-13-3-1-2-12(8-13)19(21,22)23/h1-10H,(H2,24,25,26,27,29)
AuxInfo	1/1/N:1,2,3,4,5,6,9,7,8,10,11,12,13,14,15,16,17,18,19,30,26,27,28,20,24,25,22,21,23,29/E:(21,22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNNFFFSClHHHHHHHHHHHH/rB:d1;s1;;d4;;;;d6;;s6d10;s2d7;d3s7;d8;s4s11;s5;s14;;s12;s8d18;d15;d17s18;d16s21;s13s17;s16s18;s19;s19;s19;s9s10;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s25;/rC:1.7197,3.0028,0;1.7211,4.0029,0;2.591,2.5016,0;;.8674,-.4976,0;-1.7807,1.0915,0;3.4563,4.0054,0;5.2016,.0002,0;-2.4509,1.8336,0;-.9738,2.4985,0;-.8675,1.5026,0;2.585,4.5067,0;3.4637,3.0003,0;5.2001,1.0053,0;0,1.0051,0;1.7348,0,0;4.332,1.5016,0;3.4668,-.0024,0;2.582,5.5067,0;4.335,-.5086,0;.8674,1.5126,0;3.4653,1.0027,0;1.7348,1.0051,0;4.3305,2.5016,0;2.6001,-.5012,0;3.582,5.5097,0;1.582,5.5037,0;2.5791,6.5067,0;-1.9572,2.7037,0;6.0647,1.5078,0;1.2867,2.7528,0;1.2877,4.2522,0;2.5903,2.0016,0;-.4327,-.2506,0;.8674,-.9976,0;-1.8833,.6021,0;3.8881,4.2573,0;5.6358,-.2479,0;-2.9479,1.7791,0;-.6032,2.8341,0;4.7631,2.7523,0;2.5994,-1.0012,0;
Duplicates	CHEMBL5198638
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198638.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198638.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198638.sdf