CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195625 (2538360)

Formula C₁₅H₁₀F₃N₅OS

MW 365.34

InChIKey UEULTOGEXFWTLK-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 3.9806

PSA 122.03

MR 84.4746

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.99984

PM7_Total_Energy_ev -4775.73192

PM7_Electronic_Energy_ev -30411.03495

PM7_Dipole_Debye 8.19068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.597

PM7_LUMO_Energy_ev -1.856

PM7_COSMO_Area_square_ang 350.46

PM7_COSMO_Volue_cubic_ang 381.63

PM7_Electron_Affinity_ev 1.856

PM7_Ionization_Energy_ev 9.597

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -5.7265

PM7_Electronigativity_ev 5.7265

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 4.236248837359514

OPENEYE_Name 4-(3-thienyl)-6-[6-(trifluoromethyl)-3-pyridyl]pyrimidine-2-carbohydrazide

SMILES c1cc(ncc1c2cc(nc(n2)C(=O)NN)c3ccsc3)C(F)(F)F

Canonical_SMILES NNC(=O)c1nc(cc(n1)c1cscc1)c1ccc(nc1)C(F)(F)F

InChI 1/C15H10F3N5OS/c16-15(17,18)12-2-1-8(6-20-12)10-5-11(9-3-4-25-7-9)22-13(21-10)14(24)23-19/h1-7H,19H2,(H,23,24)/f/h23H

InChI_3D 1S/C15H10F3N5OS/c16-15(17,18)12-2-1-8(6-20-12)10-5-11(9-3-4-25-7-9)22-13(21-10)14(24)23-19/h1-7H,19H2,(H,23,24)

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,9,10,11,12,13,14,15,22,23,24,19,16,17,18,20,21,25/E:(16,17,18)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNNNOFFFSHHHHHHHHHH/rB:d1;;;;d3;;s1d5;s3d7;d4s8;s4s9;s2;;s13;s12;s5d12;s10d13;d11s13;;s14s19;d14;s15;s15;s15;s6s7;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;/rC:;-.8675,.4975,0;3.3977,-3.1014,0;1.7284,-1.0088,0;.8675,1.5027,0;3.0832,-4.0506,0;1.7758,-3.0944,0;.8675,.4975,0;2.5893,-2.5102,0;1.7328,-.0038,0;2.5937,-1.5102,0;-.8675,1.5027,0;3.4676,-.0113,0;4.3372,.4824,0;-1.735,2.0001,0;0,2.0104,0;2.6024,.5,0;3.4632,-1.0164,0;6.0692,.4699,0;5.1996,-.0238,0;4.3444,1.4824,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;2.0829,-4.0509,0;0,-.5,0;-1.3001,.2469,0;3.8739,-2.949,0;1.2947,-1.2576,0;1.3012,1.7514,0;3.376,-4.4559,0;1.301,-2.9377,0;6.5004,.2168,0;6.0728,.9699,0;5.196,-.5238,0;

Duplicates CHEMBL5195625

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195625.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195625.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195625.sdf

Formula	C₁₅H₁₀F₃N₅OS
MW	365.34
InChIKey	UEULTOGEXFWTLK-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	3.9806
PSA	122.03
MR	84.4746
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.99984
PM7_Total_Energy_ev	-4775.73192
PM7_Electronic_Energy_ev	-30411.03495
PM7_Dipole_Debye	8.19068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.597
PM7_LUMO_Energy_ev	-1.856
PM7_COSMO_Area_square_ang	350.46
PM7_COSMO_Volue_cubic_ang	381.63
PM7_Electron_Affinity_ev	1.856
PM7_Ionization_Energy_ev	9.597
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-5.7265
PM7_Electronigativity_ev	5.7265
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	4.236248837359514
OPENEYE_Name	4-(3-thienyl)-6-[6-(trifluoromethyl)-3-pyridyl]pyrimidine-2-carbohydrazide
SMILES	c1cc(ncc1c2cc(nc(n2)C(=O)NN)c3ccsc3)C(F)(F)F
Canonical_SMILES	NNC(=O)c1nc(cc(n1)c1cscc1)c1ccc(nc1)C(F)(F)F
InChI	1/C15H10F3N5OS/c16-15(17,18)12-2-1-8(6-20-12)10-5-11(9-3-4-25-7-9)22-13(21-10)14(24)23-19/h1-7H,19H2,(H,23,24)/f/h23H
InChI_3D	1S/C15H10F3N5OS/c16-15(17,18)12-2-1-8(6-20-12)10-5-11(9-3-4-25-7-9)22-13(21-10)14(24)23-19/h1-7H,19H2,(H,23,24)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,9,10,11,12,13,14,15,22,23,24,19,16,17,18,20,21,25/E:(16,17,18)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNNNOFFFSHHHHHHHHHH/rB:d1;;;;d3;;s1d5;s3d7;d4s8;s4s9;s2;;s13;s12;s5d12;s10d13;d11s13;;s14s19;d14;s15;s15;s15;s6s7;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;/rC:;-.8675,.4975,0;3.3977,-3.1014,0;1.7284,-1.0088,0;.8675,1.5027,0;3.0832,-4.0506,0;1.7758,-3.0944,0;.8675,.4975,0;2.5893,-2.5102,0;1.7328,-.0038,0;2.5937,-1.5102,0;-.8675,1.5027,0;3.4676,-.0113,0;4.3372,.4824,0;-1.735,2.0001,0;0,2.0104,0;2.6024,.5,0;3.4632,-1.0164,0;6.0692,.4699,0;5.1996,-.0238,0;4.3444,1.4824,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;2.0829,-4.0509,0;0,-.5,0;-1.3001,.2469,0;3.8739,-2.949,0;1.2947,-1.2576,0;1.3012,1.7514,0;3.376,-4.4559,0;1.301,-2.9377,0;6.5004,.2168,0;6.0728,.9699,0;5.196,-.5238,0;
Duplicates	CHEMBL5195625
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195625.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195625.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195625.sdf