CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102082_p0 (2245)

Formula C₈H₈F₃N₃O₂S

MW 267.23

InChIKey JFSZWJGCJMRPNP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

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 0.71

logP 2.1743

PSA 70.68

MR 59.2667

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.27329

PM7_Total_Energy_ev -3813.41854

PM7_Electronic_Energy_ev -21222.81018

PM7_Dipole_Debye 6.9446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.913

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 230.05

PM7_COSMO_Volue_cubic_ang 255.37

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 9.913

PM7_Energy_Gap_ev 8.968

PM7_Global_Hardness_ev 4.484

PM7_Global_Softness_ev 0.22301516503122212

PM7_Chemical_Potential_ev -5.429

PM7_Electronigativity_ev 5.429

PM7_Back_Donation_Energy_ev -1.121

PM7_Electrophilicity_ev 3.2865790588760038

OPENEYE_Name (4~{R})-4-(2,2,2-trifluoroethyl)-2,3-dihydropyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide

SMILES c1cncc2c1N(CNS2(=O)=O)CC(F)(F)F

Canonical_SMILES FC(CN1CNS(=O)(=O)c2c1ccnc2)(F)F

InChI 1/C8H8F3N3O2S/c9-8(10,11)4-14-5-13-17(15,16)7-3-12-2-1-6(7)14/h1-3,13H,4-5H2

InChI_3D 1S/C8H8F3N3O2S/c9-8(10,11)4-14-5-13-17(15,16)7-3-12-2-1-6(7)14/h1-3,13H,4-5H2

AuxInfo 1/0/N:1,2,3,7,6,4,5,8,14,15,16,9,10,11,12,13,17/E:(9,10,11)(15,16)/CRV:17.6/rA:25cCCCCCCCCNNNOOFFFSHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s2d3;s6;s4s6s7;;;s8;s8;s8;s5s10d12d13;s1;s2;s3;s6;s6;s7;s7;s10;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;2.5999,-1.5032,0;2.5971,-2.5032,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;1.9614,2.2761,0;3.2488,2.2763,0;3.5971,-2.5059,0;1.5971,-2.5004,0;2.5944,-3.5032,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;2.0999,-1.5018,0;3.0998,-1.5046,0;3.911,1.2524,0;

Duplicates CHEMBL102082_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102082_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102082_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102082_p0.sdf

Formula	C₈H₈F₃N₃O₂S
MW	267.23
InChIKey	JFSZWJGCJMRPNP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
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	0.71
logP	2.1743
PSA	70.68
MR	59.2667
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.27329
PM7_Total_Energy_ev	-3813.41854
PM7_Electronic_Energy_ev	-21222.81018
PM7_Dipole_Debye	6.9446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.913
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	230.05
PM7_COSMO_Volue_cubic_ang	255.37
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	9.913
PM7_Energy_Gap_ev	8.968
PM7_Global_Hardness_ev	4.484
PM7_Global_Softness_ev	0.22301516503122212
PM7_Chemical_Potential_ev	-5.429
PM7_Electronigativity_ev	5.429
PM7_Back_Donation_Energy_ev	-1.121
PM7_Electrophilicity_ev	3.2865790588760038
OPENEYE_Name	(4~{R})-4-(2,2,2-trifluoroethyl)-2,3-dihydropyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILES	c1cncc2c1N(CNS2(=O)=O)CC(F)(F)F
Canonical_SMILES	FC(CN1CNS(=O)(=O)c2c1ccnc2)(F)F
InChI	1/C8H8F3N3O2S/c9-8(10,11)4-14-5-13-17(15,16)7-3-12-2-1-6(7)14/h1-3,13H,4-5H2
InChI_3D	1S/C8H8F3N3O2S/c9-8(10,11)4-14-5-13-17(15,16)7-3-12-2-1-6(7)14/h1-3,13H,4-5H2
AuxInfo	1/0/N:1,2,3,7,6,4,5,8,14,15,16,9,10,11,12,13,17/E:(9,10,11)(15,16)/CRV:17.6/rA:25cCCCCCCCCNNNOOFFFSHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s2d3;s6;s4s6s7;;;s8;s8;s8;s5s10d12d13;s1;s2;s3;s6;s6;s7;s7;s10;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;2.5999,-1.5032,0;2.5971,-2.5032,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;1.9614,2.2761,0;3.2488,2.2763,0;3.5971,-2.5059,0;1.5971,-2.5004,0;2.5944,-3.5032,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;2.0999,-1.5018,0;3.0998,-1.5046,0;3.911,1.2524,0;
Duplicates	CHEMBL102082_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102082_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102082_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102082_p0.sdf