CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194261 (107530)

Formula C₁₃H₁₁F₆NO₄S

MW 391.29

InChIKey MNTDOTXFGJPYKQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.952

PSA 73.01

MR 73.0937

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -367.81474

PM7_Total_Energy_ev -6081.76725

PM7_Electronic_Energy_ev -37351.84

PM7_Dipole_Debye 5.98358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.737

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 345.16

PM7_COSMO_Volue_cubic_ang 391.08

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 9.737

PM7_Energy_Gap_ev 8.481

PM7_Global_Hardness_ev 4.2405

PM7_Global_Softness_ev 0.23582124749439926

PM7_Chemical_Potential_ev -5.4965

PM7_Electronigativity_ev 5.4965

PM7_Back_Donation_Energy_ev -1.060125

PM7_Electrophilicity_ev 3.5622582537436625

OPENEYE_Name ~{N}-prop-2-ynyl-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide

SMILES C#CCNS(=O)(=O)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F

Canonical_SMILES C#CCNS(=O)(=O)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F

InChI 1/C13H11F6NO4S/c1-2-5-20-25(21,22)11-6-9(23-7-12(14,15)16)3-4-10(11)24-8-13(17,18)19/h1,3-4,6,20H,5,7-8H2

InChI_3D 1S/C13H11F6NO4S/c1-2-5-20-25(21,22)11-6-9(23-7-12(14,15)16)3-4-10(11)24-8-13(17,18)19/h1,3-4,6,20H,5,7-8H2

AuxInfo 1/0/N:1,2,3,4,9,5,10,11,6,7,8,12,13,19,20,21,22,23,24,14,15,16,17,18,25/E:(14,15,16)(17,18,19)(21,22)/CRV:25.6/rA:36nCCCCCCCCCCCCCNOOOOFFFFFFSHHHHHHHHHHH/rB:t1;;d3;;s3d5;s4;s5d7;s2;;;s10;s11;s9;;;s6s10;s7s11;s12;s12;s12;s13;s13;s13;s8s14d15d16;s1;s3;s4;s5;s9;s9;s10;s10;s11;s11;s14;/rC:2.5981,5.5104,0;1.7321,5.0104,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,4.5104,0;2.5995,.495,0;-2.5995,1.4976,0;3.4663,.9937,0;-3.4641,.995,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;2.9676,1.8605,0;3.965,.127,0;4.333,1.4925,0;-2.9615,.1305,0;-3.9666,1.8596,0;-4.3286,.4925,0;0,3.0104,0;3.0311,5.7604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,4.0774,0;.616,4.9434,0;2.8489,.0616,0;2.3502,.9284,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-.433,4.2604,0;

Duplicates ChEBI194261

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194261.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194261.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194261.sdf

Formula	C₁₃H₁₁F₆NO₄S
MW	391.29
InChIKey	MNTDOTXFGJPYKQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.952
PSA	73.01
MR	73.0937
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-367.81474
PM7_Total_Energy_ev	-6081.76725
PM7_Electronic_Energy_ev	-37351.84
PM7_Dipole_Debye	5.98358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.737
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	345.16
PM7_COSMO_Volue_cubic_ang	391.08
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	9.737
PM7_Energy_Gap_ev	8.481
PM7_Global_Hardness_ev	4.2405
PM7_Global_Softness_ev	0.23582124749439926
PM7_Chemical_Potential_ev	-5.4965
PM7_Electronigativity_ev	5.4965
PM7_Back_Donation_Energy_ev	-1.060125
PM7_Electrophilicity_ev	3.5622582537436625
OPENEYE_Name	~{N}-prop-2-ynyl-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILES	C#CCNS(=O)(=O)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F
Canonical_SMILES	C#CCNS(=O)(=O)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F
InChI	1/C13H11F6NO4S/c1-2-5-20-25(21,22)11-6-9(23-7-12(14,15)16)3-4-10(11)24-8-13(17,18)19/h1,3-4,6,20H,5,7-8H2
InChI_3D	1S/C13H11F6NO4S/c1-2-5-20-25(21,22)11-6-9(23-7-12(14,15)16)3-4-10(11)24-8-13(17,18)19/h1,3-4,6,20H,5,7-8H2
AuxInfo	1/0/N:1,2,3,4,9,5,10,11,6,7,8,12,13,19,20,21,22,23,24,14,15,16,17,18,25/E:(14,15,16)(17,18,19)(21,22)/CRV:25.6/rA:36nCCCCCCCCCCCCCNOOOOFFFFFFSHHHHHHHHHHH/rB:t1;;d3;;s3d5;s4;s5d7;s2;;;s10;s11;s9;;;s6s10;s7s11;s12;s12;s12;s13;s13;s13;s8s14d15d16;s1;s3;s4;s5;s9;s9;s10;s10;s11;s11;s14;/rC:2.5981,5.5104,0;1.7321,5.0104,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,4.5104,0;2.5995,.495,0;-2.5995,1.4976,0;3.4663,.9937,0;-3.4641,.995,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;2.9676,1.8605,0;3.965,.127,0;4.333,1.4925,0;-2.9615,.1305,0;-3.9666,1.8596,0;-4.3286,.4925,0;0,3.0104,0;3.0311,5.7604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,4.0774,0;.616,4.9434,0;2.8489,.0616,0;2.3502,.9284,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-.433,4.2604,0;
Duplicates	ChEBI194261
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194261.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194261.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194261.sdf