CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101830_p7 (1968)

Formula C₇H₅F₃N₃O₂S

MW 252.2

InChIKey XEDHYLMIPFHQKS-XZJFDRHCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

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 1.84

logP 1.2301

PSA 81.05

MR 55.5544

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.33067

PM7_Total_Energy_ev -3642.11475

PM7_Electronic_Energy_ev -18695.89267

PM7_Dipole_Debye 16.39531

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.605

PM7_LUMO_Energy_ev -6.336

PM7_COSMO_Area_square_ang 219.26

PM7_COSMO_Volue_cubic_ang 228.96

PM7_Electron_Affinity_ev 6.336

PM7_Ionization_Energy_ev 14.605

PM7_Energy_Gap_ev 8.269

PM7_Global_Hardness_ev 4.1345

PM7_Global_Softness_ev 0.24186721489902044

PM7_Chemical_Potential_ev -10.4705

PM7_Electronigativity_ev 10.4705

PM7_Back_Donation_Energy_ev -1.033625

PM7_Electrophilicity_ev 13.258117093965414

OPENEYE_Name 3-(trifluoromethyl)-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide

SMILES c1c[nH+]cc2c1NC(=NS2(=O)=O)C(F)(F)F

Canonical_SMILES FC(C1=NS(=O)(=O)c2c(N1)cc[nH+]c2)(F)F

InChI 1/C7H4F3N3O2S/c8-7(9,10)6-12-4-1-2-11-3-5(4)16(14,15)13-6/h1-3H,(H,12,13)/p+1/fC7H5F3N3O2S/h11-12H/q+1

InChI_3D 1S/C7H4F3N3O2S/c8-7(9,10)6-12-4-1-2-11-3-5(4)16(14,15)13-6/h1-3H,(H,12,13)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,13,14,15,8,10,9,11,12,16/E:(8,9,10)(14,15)/F:m/E:m/CRV:16.6/rA:21nCCCCCCCN+NNOOFFFSHHHHH/rB:d1;;s1;s3d4;;s6;s2d3;d6;s4s6;;;s7;s7;s7;s5s9d11d12;s1;s2;s3;s10;s8;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;4.3408,-.5059,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;1.9614,2.2761,0;3.2488,2.2763,0;4.8431,.3588,0;3.8385,-1.3706,0;5.2055,-1.0082,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;-.4338,1.2544,0;

Duplicates CHEMBL101830_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101830_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101830_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101830_p7.sdf

Formula	C₇H₅F₃N₃O₂S
MW	252.2
InChIKey	XEDHYLMIPFHQKS-XZJFDRHCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
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	1.84
logP	1.2301
PSA	81.05
MR	55.5544
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.33067
PM7_Total_Energy_ev	-3642.11475
PM7_Electronic_Energy_ev	-18695.89267
PM7_Dipole_Debye	16.39531
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.605
PM7_LUMO_Energy_ev	-6.336
PM7_COSMO_Area_square_ang	219.26
PM7_COSMO_Volue_cubic_ang	228.96
PM7_Electron_Affinity_ev	6.336
PM7_Ionization_Energy_ev	14.605
PM7_Energy_Gap_ev	8.269
PM7_Global_Hardness_ev	4.1345
PM7_Global_Softness_ev	0.24186721489902044
PM7_Chemical_Potential_ev	-10.4705
PM7_Electronigativity_ev	10.4705
PM7_Back_Donation_Energy_ev	-1.033625
PM7_Electrophilicity_ev	13.258117093965414
OPENEYE_Name	3-(trifluoromethyl)-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide
SMILES	c1c[nH+]cc2c1NC(=NS2(=O)=O)C(F)(F)F
Canonical_SMILES	FC(C1=NS(=O)(=O)c2c(N1)cc[nH+]c2)(F)F
InChI	1/C7H4F3N3O2S/c8-7(9,10)6-12-4-1-2-11-3-5(4)16(14,15)13-6/h1-3H,(H,12,13)/p+1/fC7H5F3N3O2S/h11-12H/q+1
InChI_3D	1S/C7H4F3N3O2S/c8-7(9,10)6-12-4-1-2-11-3-5(4)16(14,15)13-6/h1-3H,(H,12,13)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,13,14,15,8,10,9,11,12,16/E:(8,9,10)(14,15)/F:m/E:m/CRV:16.6/rA:21nCCCCCCCN+NNOOFFFSHHHHH/rB:d1;;s1;s3d4;;s6;s2d3;d6;s4s6;;;s7;s7;s7;s5s9d11d12;s1;s2;s3;s10;s8;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;4.3408,-.5059,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;1.9614,2.2761,0;3.2488,2.2763,0;4.8431,.3588,0;3.8385,-1.3706,0;5.2055,-1.0082,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;-.4338,1.2544,0;
Duplicates	CHEMBL101830_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101830_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101830_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101830_p7.sdf