CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191730 (2534067)

Formula C₂₁H₁₄ClF₃N₄S

MW 446.88

InChIKey RHCGVRDKBMISGQ-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 -34.28336

PM7_Total_Energy_ev -5353.02044

PM7_Electronic_Energy_ev -41046.78303

PM7_Dipole_Debye 2.90887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.434

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 399.63

PM7_COSMO_Volue_cubic_ang 480.61

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 8.434

PM7_Energy_Gap_ev 7.385

PM7_Global_Hardness_ev 3.6925

PM7_Global_Softness_ev 0.2708192281651997

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -0.923125

PM7_Electrophilicity_ev 3.044254874746107

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

SMILES c1cc(cc(c1)Nc2c(cnc(n2)Nc3ccc(cc3)c4ccsc4)Cl)C(F)(F)F

Canonical_SMILES Clc1cnc(nc1Nc1cccc(c1)C(F)(F)F)Nc1ccc(cc1)c1cscc1

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

AuxInfo 1/1/N:1,4,5,2,3,6,7,8,11,9,10,12,13,14,15,16,17,18,19,20,21,30,26,27,28,22,24,25,23,29/E:(4,5)(6,7)(23,24,25)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNFFFSClHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;;d8;;s2d3;s8d12s13;s4d9;s6d7;d5s9;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:3.4774,-2.0028,0;1.742,4.018,0;3.477,4.013,0;3.4745,-3.0028,0;2.6069,-1.5002,0;1.7391,3.0128,0;3.4741,3.0078,0;3.4265,6.0983,0;1.7394,-3.0027,0;0,1.0051,0;3.1189,7.0498,0;1.8046,6.103,0;2.611,4.513,0;2.6139,5.513,0;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;2.1185,7.0573,0;-.8653,-.5012,0;3.9108,-1.7534,0;1.3101,4.2699,0;3.9104,4.2624,0;3.9075,-3.2528,0;2.6083,-1.0002,0;1.3047,2.7653,0;3.9071,2.7578,0;3.9016,5.9425,0;1.3071,-3.254,0;-.4337,1.2538,0;3.4146,7.4529,0;1.3286,5.9498,0;.4344,-1.7476,0;3.0346,1.2513,0;

Duplicates CHEMBL5191730

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191730.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191730.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191730.sdf

Formula	C₂₁H₁₄ClF₃N₄S
MW	446.88
InChIKey	RHCGVRDKBMISGQ-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	-34.28336
PM7_Total_Energy_ev	-5353.02044
PM7_Electronic_Energy_ev	-41046.78303
PM7_Dipole_Debye	2.90887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.434
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	399.63
PM7_COSMO_Volue_cubic_ang	480.61
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	8.434
PM7_Energy_Gap_ev	7.385
PM7_Global_Hardness_ev	3.6925
PM7_Global_Softness_ev	0.2708192281651997
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-0.923125
PM7_Electrophilicity_ev	3.044254874746107
OPENEYE_Name	5-chloro-~{N}2-[4-(3-thienyl)phenyl]-~{N}4-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILES	c1cc(cc(c1)Nc2c(cnc(n2)Nc3ccc(cc3)c4ccsc4)Cl)C(F)(F)F
Canonical_SMILES	Clc1cnc(nc1Nc1cccc(c1)C(F)(F)F)Nc1ccc(cc1)c1cscc1
InChI	1/C21H14ClF3N4S/c22-18-11-26-20(28-16-6-4-13(5-7-16)14-8-9-30-12-14)29-19(18)27-17-3-1-2-15(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(28-16-6-4-13(5-7-16)14-8-9-30-12-14)29-19(18)27-17-3-1-2-15(10-17)21(23,24)25/h1-12H,(H2,26,27,28,29)
AuxInfo	1/1/N:1,4,5,2,3,6,7,8,11,9,10,12,13,14,15,16,17,18,19,20,21,30,26,27,28,22,24,25,23,29/E:(4,5)(6,7)(23,24,25)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNFFFSClHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;;d8;;s2d3;s8d12s13;s4d9;s6d7;d5s9;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:3.4774,-2.0028,0;1.742,4.018,0;3.477,4.013,0;3.4745,-3.0028,0;2.6069,-1.5002,0;1.7391,3.0128,0;3.4741,3.0078,0;3.4265,6.0983,0;1.7394,-3.0027,0;0,1.0051,0;3.1189,7.0498,0;1.8046,6.103,0;2.611,4.513,0;2.6139,5.513,0;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;2.1185,7.0573,0;-.8653,-.5012,0;3.9108,-1.7534,0;1.3101,4.2699,0;3.9104,4.2624,0;3.9075,-3.2528,0;2.6083,-1.0002,0;1.3047,2.7653,0;3.9071,2.7578,0;3.9016,5.9425,0;1.3071,-3.254,0;-.4337,1.2538,0;3.4146,7.4529,0;1.3286,5.9498,0;.4344,-1.7476,0;3.0346,1.2513,0;
Duplicates	CHEMBL5191730
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191730.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191730.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191730.sdf