CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100778 (821)

Formula C₁₇H₁₂F₄N₄OS

MW 396.37

InChIKey WMISWMZORYUVPP-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.4724

PSA 85.11

MR 92.2542

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.1351

PM7_Total_Energy_ev -5327.88064

PM7_Electronic_Energy_ev -34831.44038

PM7_Dipole_Debye 6.12277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.108

PM7_LUMO_Energy_ev -1.668

PM7_COSMO_Area_square_ang 371.98

PM7_COSMO_Volue_cubic_ang 412

PM7_Electron_Affinity_ev 1.668

PM7_Ionization_Energy_ev 9.108

PM7_Energy_Gap_ev 7.44

PM7_Global_Hardness_ev 3.72

PM7_Global_Softness_ev 0.26881720430107525

PM7_Chemical_Potential_ev -5.388

PM7_Electronigativity_ev 5.388

PM7_Back_Donation_Energy_ev -0.93

PM7_Electrophilicity_ev 3.9019548387096776

OPENEYE_Name 3-fluoro-~{N}-[4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide

SMILES c1cc(ccc1n2c(cc(n2)C(F)(F)F)SC)NC(=O)c3ccncc3F

Canonical_SMILES CSc1cc(nn1c1ccc(cc1)NC(=O)c1ccncc1F)C(F)(F)F

InChI 1/C17H12F4N4OS/c1-27-15-8-14(17(19,20)21)24-25(15)11-4-2-10(3-5-11)23-16(26)12-6-7-22-9-13(12)18/h2-9H,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C17H12F4N4OS/c1-27-15-8-14(17(19,20)21)24-25(15)11-4-2-10(3-5-11)23-16(26)12-6-7-22-9-13(12)18/h2-9H,1H3,(H,23,26)

AuxInfo 1/1/N:16,3,4,1,2,5,7,6,8,11,10,9,12,13,14,15,17,23,24,25,26,18,21,19,20,22,27/E:(2,3)(4,5)(19,20,21)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNOFFFFSHHHHHHHHHHHH/rB:;d1;s2;;;d5;;s5;s1d2;s3d4;s8d9;s6;d6;s9;;s13;s7d8;d13;s10s14s19;s11s15;d15;s12;s17;s17;s17;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s21;/rC:-.0015,-4.0129,0;1.7335,-4.0129,0;-.0015,-3.0077,0;1.7335,-3.0077,0;-.8675,.4975,0;.3645,-7.0528,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-4.5104,0;.866,-2.5,0;.8675,.4975,0;1.3644,-7.0516,0;.0563,-6.0999,0;0,-1,0;-1.6379,-6.4597,0;1.9507,-7.8617,0;0,2.0104,0;1.6782,-6.1017,0;.866,-5.5104,0;.866,-1.5,0;-.866,-1.5,0;1.7328,-.0038,0;1.1406,-8.448,0;2.7608,-7.2754,0;2.537,-8.6718,0;-.8947,-5.7907,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-.4352,-2.759,0;2.1673,-2.759,0;-1.3001,.2469,0;.0705,-7.4573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3034,-6.8313,0;-1.9724,-6.0881,0;-2.0096,-6.7942,0;1.299,-1.25,0;

Duplicates CHEMBL100778

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100778.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100778.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100778.sdf

Formula	C₁₇H₁₂F₄N₄OS
MW	396.37
InChIKey	WMISWMZORYUVPP-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.4724
PSA	85.11
MR	92.2542
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.1351
PM7_Total_Energy_ev	-5327.88064
PM7_Electronic_Energy_ev	-34831.44038
PM7_Dipole_Debye	6.12277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.108
PM7_LUMO_Energy_ev	-1.668
PM7_COSMO_Area_square_ang	371.98
PM7_COSMO_Volue_cubic_ang	412
PM7_Electron_Affinity_ev	1.668
PM7_Ionization_Energy_ev	9.108
PM7_Energy_Gap_ev	7.44
PM7_Global_Hardness_ev	3.72
PM7_Global_Softness_ev	0.26881720430107525
PM7_Chemical_Potential_ev	-5.388
PM7_Electronigativity_ev	5.388
PM7_Back_Donation_Energy_ev	-0.93
PM7_Electrophilicity_ev	3.9019548387096776
OPENEYE_Name	3-fluoro-~{N}-[4-[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide
SMILES	c1cc(ccc1n2c(cc(n2)C(F)(F)F)SC)NC(=O)c3ccncc3F
Canonical_SMILES	CSc1cc(nn1c1ccc(cc1)NC(=O)c1ccncc1F)C(F)(F)F
InChI	1/C17H12F4N4OS/c1-27-15-8-14(17(19,20)21)24-25(15)11-4-2-10(3-5-11)23-16(26)12-6-7-22-9-13(12)18/h2-9H,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C17H12F4N4OS/c1-27-15-8-14(17(19,20)21)24-25(15)11-4-2-10(3-5-11)23-16(26)12-6-7-22-9-13(12)18/h2-9H,1H3,(H,23,26)
AuxInfo	1/1/N:16,3,4,1,2,5,7,6,8,11,10,9,12,13,14,15,17,23,24,25,26,18,21,19,20,22,27/E:(2,3)(4,5)(19,20,21)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNOFFFFSHHHHHHHHHHHH/rB:;d1;s2;;;d5;;s5;s1d2;s3d4;s8d9;s6;d6;s9;;s13;s7d8;d13;s10s14s19;s11s15;d15;s12;s17;s17;s17;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s21;/rC:-.0015,-4.0129,0;1.7335,-4.0129,0;-.0015,-3.0077,0;1.7335,-3.0077,0;-.8675,.4975,0;.3645,-7.0528,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-4.5104,0;.866,-2.5,0;.8675,.4975,0;1.3644,-7.0516,0;.0563,-6.0999,0;0,-1,0;-1.6379,-6.4597,0;1.9507,-7.8617,0;0,2.0104,0;1.6782,-6.1017,0;.866,-5.5104,0;.866,-1.5,0;-.866,-1.5,0;1.7328,-.0038,0;1.1406,-8.448,0;2.7608,-7.2754,0;2.537,-8.6718,0;-.8947,-5.7907,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-.4352,-2.759,0;2.1673,-2.759,0;-1.3001,.2469,0;.0705,-7.4573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3034,-6.8313,0;-1.9724,-6.0881,0;-2.0096,-6.7942,0;1.299,-1.25,0;
Duplicates	CHEMBL100778
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100778.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100778.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100778.sdf