CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194275_t0 (107543)

Formula C₈H₄F₃N₅O₂S

MW 291.21

InChIKey TVMKMQQASWRLIW-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.8

logP 2.6925

PSA 129.42

MR 56.9862

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.74503

PM7_Total_Energy_ev -4127.63111

PM7_Electronic_Energy_ev -21786.90943

PM7_Dipole_Debye 5.30133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.459

PM7_LUMO_Energy_ev -2.045

PM7_COSMO_Area_square_ang 263.87

PM7_COSMO_Volue_cubic_ang 276.12

PM7_Electron_Affinity_ev 2.045

PM7_Ionization_Energy_ev 9.459

PM7_Energy_Gap_ev 7.414

PM7_Global_Hardness_ev 3.707

PM7_Global_Softness_ev 0.2697599136768276

PM7_Chemical_Potential_ev -5.752

PM7_Electronigativity_ev 5.752

PM7_Back_Donation_Energy_ev -0.92675

PM7_Electrophilicity_ev 4.462571351497168

OPENEYE_Name 5-nitro-2-[[5-(trifluoromethyl)-1~{H}-1,2,4-triazol-3-yl]sulfanyl]pyridine

SMILES c1cc(ncc1[N+](=O)[O-])Sc2nc([nH]n2)C(F)(F)F

Canonical_SMILES O[N](=O)c1ccc(nc1)Sc1n[nH]c(n1)C(F)(F)F

InChI 1/C8H4F3N5O2S/c9-8(10,11)6-13-7(15-14-6)19-5-2-1-4(3-12-5)16(17)18/h1-3H,(H,13,14,15)/f/h14H

InChI_3D 1S/C8H5F3N5O2S/c9-8(10,11)6-13-7(15-14-6)19-5-2-1-4(3-12-5)16(17)18/h1-3H,(H,17,18)(H,13,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,16,17,18,9,10,12,11,13,14,15,19/E:(9,10,11)(17,18)/F:m/E:m/CRV:16.5/rA:23nCCCCCCCCNNNNN+O-OFFFSHHHH/rB:d1;;s1d3;s2;;;s6;s3d5;d6s7;d7;s6s11;s4;s13;d13;s8;s8;s8;s5s7;s1;s2;s3;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-3.6778,.2918,0;-2.5995,1.4976,0;-4.0804,-.6236,0;0,2.0104,0;-2.7001,.5011,0;-3.5152,1.9034,0;-4.1846,1.1543,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;-3.165,-1.0262,0;-4.9958,-.2211,0;-4.483,-1.539,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.6822,1.2037,0;

Duplicates ChEBI194275_t0;ChEBI194275_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194275_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194275_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194275_t0.sdf

Formula	C₈H₄F₃N₅O₂S
MW	291.21
InChIKey	TVMKMQQASWRLIW-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.8
logP	2.6925
PSA	129.42
MR	56.9862
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.74503
PM7_Total_Energy_ev	-4127.63111
PM7_Electronic_Energy_ev	-21786.90943
PM7_Dipole_Debye	5.30133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.459
PM7_LUMO_Energy_ev	-2.045
PM7_COSMO_Area_square_ang	263.87
PM7_COSMO_Volue_cubic_ang	276.12
PM7_Electron_Affinity_ev	2.045
PM7_Ionization_Energy_ev	9.459
PM7_Energy_Gap_ev	7.414
PM7_Global_Hardness_ev	3.707
PM7_Global_Softness_ev	0.2697599136768276
PM7_Chemical_Potential_ev	-5.752
PM7_Electronigativity_ev	5.752
PM7_Back_Donation_Energy_ev	-0.92675
PM7_Electrophilicity_ev	4.462571351497168
OPENEYE_Name	5-nitro-2-[[5-(trifluoromethyl)-1~{H}-1,2,4-triazol-3-yl]sulfanyl]pyridine
SMILES	c1cc(ncc1[N+](=O)[O-])Sc2nc([nH]n2)C(F)(F)F
Canonical_SMILES	O[N](=O)c1ccc(nc1)Sc1n[nH]c(n1)C(F)(F)F
InChI	1/C8H4F3N5O2S/c9-8(10,11)6-13-7(15-14-6)19-5-2-1-4(3-12-5)16(17)18/h1-3H,(H,13,14,15)/f/h14H
InChI_3D	1S/C8H5F3N5O2S/c9-8(10,11)6-13-7(15-14-6)19-5-2-1-4(3-12-5)16(17)18/h1-3H,(H,17,18)(H,13,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,16,17,18,9,10,12,11,13,14,15,19/E:(9,10,11)(17,18)/F:m/E:m/CRV:16.5/rA:23nCCCCCCCCNNNNN+O-OFFFSHHHH/rB:d1;;s1d3;s2;;;s6;s3d5;d6s7;d7;s6s11;s4;s13;d13;s8;s8;s8;s5s7;s1;s2;s3;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-3.6778,.2918,0;-2.5995,1.4976,0;-4.0804,-.6236,0;0,2.0104,0;-2.7001,.5011,0;-3.5152,1.9034,0;-4.1846,1.1543,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;-3.165,-1.0262,0;-4.9958,-.2211,0;-4.483,-1.539,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.6822,1.2037,0;
Duplicates	ChEBI194275_t0;ChEBI194275_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194275_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194275_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194275_t0.sdf