CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189882 (2532024)

Formula C₂₁H₁₄ClF₃N₄S

MW 446.88

InChIKey OSDVAFDKKPSJHP-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.49

logP 7.5105

PSA 78.08

MR 114.444

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.44001

PM7_Total_Energy_ev -5352.97

PM7_Electronic_Energy_ev -42266.59755

PM7_Dipole_Debye 2.91398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 383.73

PM7_COSMO_Volue_cubic_ang 482.6

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 7.62

PM7_Global_Hardness_ev 3.81

PM7_Global_Softness_ev 0.26246719160104987

PM7_Chemical_Potential_ev -4.826

PM7_Electronigativity_ev 4.826

PM7_Back_Donation_Energy_ev -0.9525

PM7_Electrophilicity_ev 3.0564666666666667

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

SMILES c1cc(cc(c1)Nc2ncc(c(n2)Nc3cccc(c3)C(F)(F)F)Cl)c4ccsc4

Canonical_SMILES Clc1cnc(nc1Nc1cccc(c1)C(F)(F)F)Nc1cccc(c1)c1cscc1

InChI 1/C21H14ClF3N4S/c22-18-11-26-20(28-16-5-1-3-13(9-16)14-7-8-30-12-14)29-19(18)27-17-6-2-4-15(10-17)21(23,24)25/h1-12H,(H2,26,27,28,29)/f/h27-28H

InChI_3D 1S/C21H14ClF3N4S/c22-18-11-26-20(28-16-5-1-3-13(9-16)14-7-8-30-12-14)29-19(18)27-17-6-2-4-15(10-17)21(23,24)25/h1-12H,(H2,26,27,28,29)

AuxInfo 1/1/N:1,2,3,4,5,6,7,11,8,9,10,12,13,14,15,16,17,18,19,20,21,30,26,27,28,22,24,25,23,29/E:(23,24,25)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNFFFSClHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;d7;;s3d8;s7d12s13;s4d9;d5s8;d6s9;d10;s18;;s15;s10d20;d19s20;s17s19;s16s20;s21;s21;s21;s11s12;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s25;/rC:1.742,4.018,0;3.4774,-2.0028,0;2.611,4.513,0;3.4745,-3.0028,0;1.7391,3.0128,0;2.6069,-1.5002,0;5.2576,4.102,0;3.4741,3.0078,0;1.7394,-3.0027,0;0,1.0051,0;5.9267,4.845,0;4.4487,5.5078,0;3.477,4.013,0;4.3438,4.5117,0;2.6099,-3.5053,0;2.6052,2.5026,0;1.7334,-1.9976,0;;.8674,-.4976,0;1.7348,1.0051,0;2.6113,-4.5053,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;1.6113,-4.5068,0;3.6113,-4.5039,0;2.6128,-5.5053,0;5.4318,5.7144,0;-.8653,-.5012,0;1.3101,4.2699,0;3.9108,-1.7534,0;2.6124,5.013,0;3.9075,-3.2528,0;1.3047,2.7653,0;2.6083,-1.0002,0;5.3609,3.6128,0;3.9071,2.7578,0;1.3071,-3.254,0;-.4337,1.2538,0;6.4238,4.7913,0;4.0775,5.8428,0;.4344,-1.7476,0;3.0346,1.2513,0;

Duplicates CHEMBL5189882

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189882.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189882.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189882.sdf

Formula	C₂₁H₁₄ClF₃N₄S
MW	446.88
InChIKey	OSDVAFDKKPSJHP-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.49
logP	7.5105
PSA	78.08
MR	114.444
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.44001
PM7_Total_Energy_ev	-5352.97
PM7_Electronic_Energy_ev	-42266.59755
PM7_Dipole_Debye	2.91398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	383.73
PM7_COSMO_Volue_cubic_ang	482.6
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	7.62
PM7_Global_Hardness_ev	3.81
PM7_Global_Softness_ev	0.26246719160104987
PM7_Chemical_Potential_ev	-4.826
PM7_Electronigativity_ev	4.826
PM7_Back_Donation_Energy_ev	-0.9525
PM7_Electrophilicity_ev	3.0564666666666667
OPENEYE_Name	5-chloro-~{N}2-[3-(3-thienyl)phenyl]-~{N}4-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILES	c1cc(cc(c1)Nc2ncc(c(n2)Nc3cccc(c3)C(F)(F)F)Cl)c4ccsc4
Canonical_SMILES	Clc1cnc(nc1Nc1cccc(c1)C(F)(F)F)Nc1cccc(c1)c1cscc1
InChI	1/C21H14ClF3N4S/c22-18-11-26-20(28-16-5-1-3-13(9-16)14-7-8-30-12-14)29-19(18)27-17-6-2-4-15(10-17)21(23,24)25/h1-12H,(H2,26,27,28,29)/f/h27-28H
InChI_3D	1S/C21H14ClF3N4S/c22-18-11-26-20(28-16-5-1-3-13(9-16)14-7-8-30-12-14)29-19(18)27-17-6-2-4-15(10-17)21(23,24)25/h1-12H,(H2,26,27,28,29)
AuxInfo	1/1/N:1,2,3,4,5,6,7,11,8,9,10,12,13,14,15,16,17,18,19,20,21,30,26,27,28,22,24,25,23,29/E:(23,24,25)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNFFFSClHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;d7;;s3d8;s7d12s13;s4d9;d5s8;d6s9;d10;s18;;s15;s10d20;d19s20;s17s19;s16s20;s21;s21;s21;s11s12;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s25;/rC:1.742,4.018,0;3.4774,-2.0028,0;2.611,4.513,0;3.4745,-3.0028,0;1.7391,3.0128,0;2.6069,-1.5002,0;5.2576,4.102,0;3.4741,3.0078,0;1.7394,-3.0027,0;0,1.0051,0;5.9267,4.845,0;4.4487,5.5078,0;3.477,4.013,0;4.3438,4.5117,0;2.6099,-3.5053,0;2.6052,2.5026,0;1.7334,-1.9976,0;;.8674,-.4976,0;1.7348,1.0051,0;2.6113,-4.5053,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;1.6113,-4.5068,0;3.6113,-4.5039,0;2.6128,-5.5053,0;5.4318,5.7144,0;-.8653,-.5012,0;1.3101,4.2699,0;3.9108,-1.7534,0;2.6124,5.013,0;3.9075,-3.2528,0;1.3047,2.7653,0;2.6083,-1.0002,0;5.3609,3.6128,0;3.9071,2.7578,0;1.3071,-3.254,0;-.4337,1.2538,0;6.4238,4.7913,0;4.0775,5.8428,0;.4344,-1.7476,0;3.0346,1.2513,0;
Duplicates	CHEMBL5189882
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189882.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189882.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189882.sdf