CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103751_t0 (3863)

Formula C₁₁H₁₀F₃N₅S

MW 301.29

InChIKey UTIRFTVZGUTMJL-CKKZBDQANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 2.891

PSA 107.89

MR 72.5474

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.53346

PM7_Total_Energy_ev -3989.89764

PM7_Electronic_Energy_ev -23037.38501

PM7_Dipole_Debye 5.83313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -1.343

PM7_COSMO_Area_square_ang 294.38

PM7_COSMO_Volue_cubic_ang 312.23

PM7_Electron_Affinity_ev 1.343

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -5.334

PM7_Electronigativity_ev 5.334

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 3.5644645452267603

OPENEYE_Name (1~{Z})-5-amino-~{N}-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboximidothioic acid

SMILES c1cc(ccc1c2nc(n(n2)C(=NC)S)N)C(F)(F)F

Canonical_SMILES C/N=C(/n1nc(nc1N)c1ccc(cc1)C(F)(F)F)S

InChI 1/C11H10F3N5S/c1-16-10(20)19-9(15)17-8(18-19)6-2-4-7(5-3-6)11(12,13)14/h2-5H,1H3,(H,16,20)(H2,15,17,18)/f/h20H,15H2

InChI_3D 1S/C11H10F3N5S/c1-16-10(20)19-9(15)17-8(18-19)6-2-4-7(5-3-6)11(12,13)14/h2-5H,1H3,(H,16,20)(H2,15,17,18)

AuxInfo 1/1/N:10,1,2,3,4,5,6,7,8,9,11,17,18,19,16,14,12,13,15,20/E:(2,3)(4,5)(12,13,14)/F:m/E:m/rA:30nCCCCCCCCCCCNNNNNFFFSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6;s7d8;d7;w9s10;s8s9s13;s8;s11;s11;s11;s9;s1;s2;s3;s4;s10;s10;s10;s16;s16;s20;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;-.5022,2.5426,0;-1.3705,4.0413,0;2.3533,-3.2473,0;-1.0015,0,0;.3118,.9518,0;-1.369,3.0413,0;-.5007,1.5426,0;-2.2592,1.2604,0;3.1631,-2.6605,0;1.5436,-3.8341,0;2.9401,-4.057,0;.363,3.0439,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;-.8705,4.042,0;-1.8705,4.0405,0;-1.3713,4.5413,0;-2.3633,1.7495,0;-2.6306,.9257,0;.3623,3.5439,0;

Duplicates CHEMBL103751_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103751_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103751_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103751_t0.sdf

Formula	C₁₁H₁₀F₃N₅S
MW	301.29
InChIKey	UTIRFTVZGUTMJL-CKKZBDQANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	2.891
PSA	107.89
MR	72.5474
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.53346
PM7_Total_Energy_ev	-3989.89764
PM7_Electronic_Energy_ev	-23037.38501
PM7_Dipole_Debye	5.83313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-1.343
PM7_COSMO_Area_square_ang	294.38
PM7_COSMO_Volue_cubic_ang	312.23
PM7_Electron_Affinity_ev	1.343
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-5.334
PM7_Electronigativity_ev	5.334
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	3.5644645452267603
OPENEYE_Name	(1~{Z})-5-amino-~{N}-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboximidothioic acid
SMILES	c1cc(ccc1c2nc(n(n2)C(=NC)S)N)C(F)(F)F
Canonical_SMILES	C/N=C(/n1nc(nc1N)c1ccc(cc1)C(F)(F)F)S
InChI	1/C11H10F3N5S/c1-16-10(20)19-9(15)17-8(18-19)6-2-4-7(5-3-6)11(12,13)14/h2-5H,1H3,(H,16,20)(H2,15,17,18)/f/h20H,15H2
InChI_3D	1S/C11H10F3N5S/c1-16-10(20)19-9(15)17-8(18-19)6-2-4-7(5-3-6)11(12,13)14/h2-5H,1H3,(H,16,20)(H2,15,17,18)
AuxInfo	1/1/N:10,1,2,3,4,5,6,7,8,9,11,17,18,19,16,14,12,13,15,20/E:(2,3)(4,5)(12,13,14)/F:m/E:m/rA:30nCCCCCCCCCCCNNNNNFFFSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6;s7d8;d7;w9s10;s8s9s13;s8;s11;s11;s11;s9;s1;s2;s3;s4;s10;s10;s10;s16;s16;s20;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;-.5022,2.5426,0;-1.3705,4.0413,0;2.3533,-3.2473,0;-1.0015,0,0;.3118,.9518,0;-1.369,3.0413,0;-.5007,1.5426,0;-2.2592,1.2604,0;3.1631,-2.6605,0;1.5436,-3.8341,0;2.9401,-4.057,0;.363,3.0439,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;-.8705,4.042,0;-1.8705,4.0405,0;-1.3713,4.5413,0;-2.3633,1.7495,0;-2.6306,.9257,0;.3623,3.5439,0;
Duplicates	CHEMBL103751_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103751_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103751_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103751_t0.sdf