CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189411 (2531481)

Formula C₂₀H₁₃ClF₃N₅OS

MW 463.87

InChIKey QOCXPFRFZAKBPW-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

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 5.18

logP 6.7853

PSA 100.2

MR 113.92

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.32483

PM7_Total_Energy_ev -5697.7263

PM7_Electronic_Energy_ev -44899.83639

PM7_Dipole_Debye 0.87502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.765

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 396.56

PM7_COSMO_Volue_cubic_ang 481.61

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 8.765

PM7_Energy_Gap_ev 7.799

PM7_Global_Hardness_ev 3.8995

PM7_Global_Softness_ev 0.25644313373509425

PM7_Chemical_Potential_ev -4.8655

PM7_Electronigativity_ev 4.8655

PM7_Back_Donation_Energy_ev -0.974875

PM7_Electrophilicity_ev 3.035400724451853

OPENEYE_Name 5-chloro-~{N}2-[5-(3-thienyl)-2-pyridyl]-~{N}4-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine

SMILES c1cc(cc(c1)OC(F)(F)F)Nc2c(cnc(n2)Nc3ccc(cn3)c4ccsc4)Cl

Canonical_SMILES Clc1cnc(nc1Nc1cccc(c1)OC(F)(F)F)Nc1ccc(cn1)c1cscc1

InChI 1/C20H13ClF3N5OS/c21-16-10-26-19(28-17-5-4-12(9-25-17)13-6-7-31-11-13)29-18(16)27-14-2-1-3-15(8-14)30-20(22,23)24/h1-11H,(H2,25,26,27,28,29)/f/h27-28H

InChI_3D 1S/C20H13ClF3N5OS/c21-16-10-26-19(28-17-5-4-12(9-25-17)13-6-7-31-11-13)29-18(16)27-14-2-1-3-15(8-14)30-20(22,23)24/h1-11H,(H2,25,26,27,28,29)

AuxInfo 1/1/N:1,3,4,2,5,6,10,7,8,9,11,12,13,14,15,16,17,18,19,20,31,27,28,29,21,22,24,25,23,26,30/E:(22,23,24)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNNOFFFSClHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;d6;;s2d8;s6d11s12;s3d7;d4s7;d9;s5;s16;;;s8d17;s9d19;d18s19;s14s18;s17s19;s15s20;s20;s20;s20;s10s11;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s25;/rC:-4.3311,4.4989,0;;-4.3354,3.4989,0;-5.201,5.0027,0;-.8675,.4975,0;2.6478,.4034,0;-6.0706,3.5014,0;.8675,1.5027,0;-3.4669,-.0048,0;3.3148,-.3416,0;1.8348,-1.0001,0;.8675,.4975,0;1.7328,-.0038,0;-5.2007,2.9976,0;-6.0751,4.5065,0;-4.3373,.4977,0;-.8675,1.5027,0;-4.3346,1.4976,0;-2.5995,1.4976,0;-7.588,6.3836,0;0,2.0104,0;-2.5937,.4926,0;-3.47,2.0001,0;-5.2007,1.9976,0;-1.735,2.0001,0;-7.5894,5.3836,0;-6.588,6.3823,0;-8.588,6.385,0;-7.5866,7.3836,0;2.8173,-1.2096,0;-5.204,-.0012,0;-3.8974,4.7477,0;0,-.5,0;-3.9028,3.2483,0;-5.1988,5.5027,0;-1.3001,.2469,0;2.7525,.8923,0;-6.5032,3.2507,0;1.3012,1.7514,0;-3.4683,-.5048,0;3.812,-.2893,0;1.4627,-1.3341,0;-5.6337,1.7476,0;-1.7365,2.5001,0;

Duplicates CHEMBL5189411

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189411.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189411.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189411.sdf

Formula	C₂₀H₁₃ClF₃N₅OS
MW	463.87
InChIKey	QOCXPFRFZAKBPW-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
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	5.18
logP	6.7853
PSA	100.2
MR	113.92
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.32483
PM7_Total_Energy_ev	-5697.7263
PM7_Electronic_Energy_ev	-44899.83639
PM7_Dipole_Debye	0.87502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.765
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	396.56
PM7_COSMO_Volue_cubic_ang	481.61
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	8.765
PM7_Energy_Gap_ev	7.799
PM7_Global_Hardness_ev	3.8995
PM7_Global_Softness_ev	0.25644313373509425
PM7_Chemical_Potential_ev	-4.8655
PM7_Electronigativity_ev	4.8655
PM7_Back_Donation_Energy_ev	-0.974875
PM7_Electrophilicity_ev	3.035400724451853
OPENEYE_Name	5-chloro-~{N}2-[5-(3-thienyl)-2-pyridyl]-~{N}4-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
SMILES	c1cc(cc(c1)OC(F)(F)F)Nc2c(cnc(n2)Nc3ccc(cn3)c4ccsc4)Cl
Canonical_SMILES	Clc1cnc(nc1Nc1cccc(c1)OC(F)(F)F)Nc1ccc(cn1)c1cscc1
InChI	1/C20H13ClF3N5OS/c21-16-10-26-19(28-17-5-4-12(9-25-17)13-6-7-31-11-13)29-18(16)27-14-2-1-3-15(8-14)30-20(22,23)24/h1-11H,(H2,25,26,27,28,29)/f/h27-28H
InChI_3D	1S/C20H13ClF3N5OS/c21-16-10-26-19(28-17-5-4-12(9-25-17)13-6-7-31-11-13)29-18(16)27-14-2-1-3-15(8-14)30-20(22,23)24/h1-11H,(H2,25,26,27,28,29)
AuxInfo	1/1/N:1,3,4,2,5,6,10,7,8,9,11,12,13,14,15,16,17,18,19,20,31,27,28,29,21,22,24,25,23,26,30/E:(22,23,24)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNNOFFFSClHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;d6;;s2d8;s6d11s12;s3d7;d4s7;d9;s5;s16;;;s8d17;s9d19;d18s19;s14s18;s17s19;s15s20;s20;s20;s20;s10s11;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s25;/rC:-4.3311,4.4989,0;;-4.3354,3.4989,0;-5.201,5.0027,0;-.8675,.4975,0;2.6478,.4034,0;-6.0706,3.5014,0;.8675,1.5027,0;-3.4669,-.0048,0;3.3148,-.3416,0;1.8348,-1.0001,0;.8675,.4975,0;1.7328,-.0038,0;-5.2007,2.9976,0;-6.0751,4.5065,0;-4.3373,.4977,0;-.8675,1.5027,0;-4.3346,1.4976,0;-2.5995,1.4976,0;-7.588,6.3836,0;0,2.0104,0;-2.5937,.4926,0;-3.47,2.0001,0;-5.2007,1.9976,0;-1.735,2.0001,0;-7.5894,5.3836,0;-6.588,6.3823,0;-8.588,6.385,0;-7.5866,7.3836,0;2.8173,-1.2096,0;-5.204,-.0012,0;-3.8974,4.7477,0;0,-.5,0;-3.9028,3.2483,0;-5.1988,5.5027,0;-1.3001,.2469,0;2.7525,.8923,0;-6.5032,3.2507,0;1.3012,1.7514,0;-3.4683,-.5048,0;3.812,-.2893,0;1.4627,-1.3341,0;-5.6337,1.7476,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5189411
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189411.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189411.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189411.sdf