CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195127 (108323)

Formula C₉H₆F₃N₃S

MW 245.23

InChIKey URPRRYYGDXSCNR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 3.3873

PSA 80.04

MR 54.7514

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.09515

PM7_Total_Energy_ev -3317.97654

PM7_Electronic_Energy_ev -16605.6953

PM7_Dipole_Debye 7.05895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.263

PM7_LUMO_Energy_ev -1.35

PM7_COSMO_Area_square_ang 234.9

PM7_COSMO_Volue_cubic_ang 247.99

PM7_Electron_Affinity_ev 1.35

PM7_Ionization_Energy_ev 9.263

PM7_Energy_Gap_ev 7.913

PM7_Global_Hardness_ev 3.9565

PM7_Global_Softness_ev 0.2527486414760521

PM7_Chemical_Potential_ev -5.3065

PM7_Electronigativity_ev 5.3065

PM7_Back_Donation_Energy_ev -0.989125

PM7_Electrophilicity_ev 3.5585671995450525

OPENEYE_Name 4-[4-(trifluoromethyl)phenyl]thiadiazol-5-amine

SMILES c1cc(ccc1c2c(snn2)N)C(F)(F)F

Canonical_SMILES Nc1snnc1c1ccc(cc1)C(F)(F)F

InChI 1/C9H6F3N3S/c10-9(11,12)6-3-1-5(2-4-6)7-8(13)16-15-14-7/h1-4H,13H2

InChI_3D 1S/C9H6F3N3S/c10-9(11,12)6-3-1-5(2-4-6)7-8(13)16-15-14-7/h1-4H,13H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,13,14,15,12,10,11,16/E:(1,2)(3,4)(10,11,12)/rA:22nCCCCCCCCCNNNFFFSHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;s6;s7;d10;s8;s9;s9;s9;s8s11;s1;s2;s3;s4;s12;s12;/rC:-.1806,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.512,0;-.5888,-.8082,0;-1.7727,-2.4331,0;;-.3065,.9518,0;-2.3615,-3.2414,0;1.0015,0,0;1.3133,.9518,0;-1.2577,1.2604,0;-1.5533,-3.8302,0;-3.1698,-2.6525,0;-2.9504,-4.0496,0;.5008,1.5426,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;-1.6291,.9257,0;-1.3618,1.7495,0;

Duplicates ChEBI195127

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195127.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195127.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195127.sdf

Formula	C₉H₆F₃N₃S
MW	245.23
InChIKey	URPRRYYGDXSCNR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	3.3873
PSA	80.04
MR	54.7514
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.09515
PM7_Total_Energy_ev	-3317.97654
PM7_Electronic_Energy_ev	-16605.6953
PM7_Dipole_Debye	7.05895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.263
PM7_LUMO_Energy_ev	-1.35
PM7_COSMO_Area_square_ang	234.9
PM7_COSMO_Volue_cubic_ang	247.99
PM7_Electron_Affinity_ev	1.35
PM7_Ionization_Energy_ev	9.263
PM7_Energy_Gap_ev	7.913
PM7_Global_Hardness_ev	3.9565
PM7_Global_Softness_ev	0.2527486414760521
PM7_Chemical_Potential_ev	-5.3065
PM7_Electronigativity_ev	5.3065
PM7_Back_Donation_Energy_ev	-0.989125
PM7_Electrophilicity_ev	3.5585671995450525
OPENEYE_Name	4-[4-(trifluoromethyl)phenyl]thiadiazol-5-amine
SMILES	c1cc(ccc1c2c(snn2)N)C(F)(F)F
Canonical_SMILES	Nc1snnc1c1ccc(cc1)C(F)(F)F
InChI	1/C9H6F3N3S/c10-9(11,12)6-3-1-5(2-4-6)7-8(13)16-15-14-7/h1-4H,13H2
InChI_3D	1S/C9H6F3N3S/c10-9(11,12)6-3-1-5(2-4-6)7-8(13)16-15-14-7/h1-4H,13H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,13,14,15,12,10,11,16/E:(1,2)(3,4)(10,11,12)/rA:22nCCCCCCCCCNNNFFFSHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;s6;s7;d10;s8;s9;s9;s9;s8s11;s1;s2;s3;s4;s12;s12;/rC:-.1806,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.512,0;-.5888,-.8082,0;-1.7727,-2.4331,0;;-.3065,.9518,0;-2.3615,-3.2414,0;1.0015,0,0;1.3133,.9518,0;-1.2577,1.2604,0;-1.5533,-3.8302,0;-3.1698,-2.6525,0;-2.9504,-4.0496,0;.5008,1.5426,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;-1.6291,.9257,0;-1.3618,1.7495,0;
Duplicates	ChEBI195127
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195127.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195127.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195127.sdf