CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101830_p0 (1967)

Formula C₇H₄F₃N₃O₂S

MW 251.19

InChIKey XEDHYLMIPFHQKS-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

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 1.17

logP 1.811

PSA 79.8

MR 54.6597

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.07834

PM7_Total_Energy_ev -3635.9658

PM7_Electronic_Energy_ev -18378.30308

PM7_Dipole_Debye 7.72753

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.651

PM7_LUMO_Energy_ev -1.817

PM7_COSMO_Area_square_ang 217.49

PM7_COSMO_Volue_cubic_ang 227.28

PM7_Electron_Affinity_ev 1.817

PM7_Ionization_Energy_ev 10.651

PM7_Energy_Gap_ev 8.834

PM7_Global_Hardness_ev 4.417

PM7_Global_Softness_ev 0.22639800769753227

PM7_Chemical_Potential_ev -6.234

PM7_Electronigativity_ev 6.234

PM7_Back_Donation_Energy_ev -1.10425

PM7_Electrophilicity_ev 4.399225266017659

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

SMILES c1cncc2c1NC(=NS2(=O)=O)C(F)(F)F

Canonical_SMILES FC(C1=NS(=O)(=O)c2c(N1)ccnc2)(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)/f/h12H

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)

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:20nCCCCCCCNNNOOFFFSHHHH/rB:d1;;s1;s3d4;;s6;s2d3;d6;s4s6;;;s7;s7;s7;s5s9d11d12;s1;s2;s3;s10;/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;

Duplicates CHEMBL101830_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101830_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101830_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101830_p0.sdf

Formula	C₇H₄F₃N₃O₂S
MW	251.19
InChIKey	XEDHYLMIPFHQKS-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
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	1.17
logP	1.811
PSA	79.8
MR	54.6597
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.07834
PM7_Total_Energy_ev	-3635.9658
PM7_Electronic_Energy_ev	-18378.30308
PM7_Dipole_Debye	7.72753
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.651
PM7_LUMO_Energy_ev	-1.817
PM7_COSMO_Area_square_ang	217.49
PM7_COSMO_Volue_cubic_ang	227.28
PM7_Electron_Affinity_ev	1.817
PM7_Ionization_Energy_ev	10.651
PM7_Energy_Gap_ev	8.834
PM7_Global_Hardness_ev	4.417
PM7_Global_Softness_ev	0.22639800769753227
PM7_Chemical_Potential_ev	-6.234
PM7_Electronigativity_ev	6.234
PM7_Back_Donation_Energy_ev	-1.10425
PM7_Electrophilicity_ev	4.399225266017659
OPENEYE_Name	3-(trifluoromethyl)-4~{H}-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILES	c1cncc2c1NC(=NS2(=O)=O)C(F)(F)F
Canonical_SMILES	FC(C1=NS(=O)(=O)c2c(N1)ccnc2)(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)/f/h12H
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)
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:20nCCCCCCCNNNOOFFFSHHHH/rB:d1;;s1;s3d4;;s6;s2d3;d6;s4s6;;;s7;s7;s7;s5s9d11d12;s1;s2;s3;s10;/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;
Duplicates	CHEMBL101830_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101830_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101830_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101830_p0.sdf