CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102082_p7 (2246)

Formula C₈H₉F₃N₃O₂S

MW 268.24

InChIKey JFSZWJGCJMRPNP-AEGNSOOENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 1.5934

PSA 71.93

MR 60.1614

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.34606

PM7_Total_Energy_ev -3820.0205

PM7_Electronic_Energy_ev -21591.30662

PM7_Dipole_Debye 9.98706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.996

PM7_LUMO_Energy_ev -5.64

PM7_COSMO_Area_square_ang 232.19

PM7_COSMO_Volue_cubic_ang 257.07

PM7_Electron_Affinity_ev 5.64

PM7_Ionization_Energy_ev 13.996

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -9.818

PM7_Electronigativity_ev 9.818

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 11.535797510770704

OPENEYE_Name (4~{R})-4-(2,2,2-trifluoroethyl)-2,3-dihydropyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide

SMILES c1c[nH+]cc2c1N(CNS2(=O)=O)CC(F)(F)F

Canonical_SMILES FC(CN1CNS(=O)(=O)c2c1cc[nH+]c2)(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/p+1/fC8H9F3N3O2S/h12H/q+1

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/p+1

AuxInfo 1/1/N:1,2,3,7,6,4,5,8,14,15,16,9,10,11,12,13,17/E:(9,10,11)(15,16)/F:m/E:m/CRV:17.6/rA:26cCCCCCCCCN+NNOOFFFSHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s2d3;s6;s4s6s7;;;s8;s8;s8;s5s10d12d13;s1;s2;s3;s6;s6;s7;s7;s10;s9;/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;-.4338,1.2544,0;

Duplicates CHEMBL102082_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102082_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102082_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102082_p7.sdf

Formula	C₈H₉F₃N₃O₂S
MW	268.24
InChIKey	JFSZWJGCJMRPNP-AEGNSOOENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	1.5934
PSA	71.93
MR	60.1614
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.34606
PM7_Total_Energy_ev	-3820.0205
PM7_Electronic_Energy_ev	-21591.30662
PM7_Dipole_Debye	9.98706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.996
PM7_LUMO_Energy_ev	-5.64
PM7_COSMO_Area_square_ang	232.19
PM7_COSMO_Volue_cubic_ang	257.07
PM7_Electron_Affinity_ev	5.64
PM7_Ionization_Energy_ev	13.996
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-9.818
PM7_Electronigativity_ev	9.818
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	11.535797510770704
OPENEYE_Name	(4~{R})-4-(2,2,2-trifluoroethyl)-2,3-dihydropyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide
SMILES	c1c[nH+]cc2c1N(CNS2(=O)=O)CC(F)(F)F
Canonical_SMILES	FC(CN1CNS(=O)(=O)c2c1cc[nH+]c2)(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/p+1/fC8H9F3N3O2S/h12H/q+1
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/p+1
AuxInfo	1/1/N:1,2,3,7,6,4,5,8,14,15,16,9,10,11,12,13,17/E:(9,10,11)(15,16)/F:m/E:m/CRV:17.6/rA:26cCCCCCCCCN+NNOOFFFSHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s2d3;s6;s4s6s7;;;s8;s8;s8;s5s10d12d13;s1;s2;s3;s6;s6;s7;s7;s10;s9;/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;-.4338,1.2544,0;
Duplicates	CHEMBL102082_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102082_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102082_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102082_p7.sdf