CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39421 (12753)

Formula C₈HF₁₇O₃S

MW 500.15

InChIKey YFSUTJLHUFNCNZ-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 4.47

logP 5.9219

PSA 62.75

MR 52.2768

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -938.95261

PM7_Total_Energy_ev -9975.82002

PM7_Electronic_Energy_ev -66166.89254

PM7_Dipole_Debye 1.95822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.484

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 288.47

PM7_COSMO_Volue_cubic_ang 360.51

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 12.484

PM7_Energy_Gap_ev 11.436

PM7_Global_Hardness_ev 5.718

PM7_Global_Softness_ev 0.17488632388947184

PM7_Chemical_Potential_ev -6.766

PM7_Electronigativity_ev 6.766

PM7_Back_Donation_Energy_ev -1.4295

PM7_Electrophilicity_ev 4.003039174536552

OPENEYE_Name 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid

SMILES C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F

Canonical_SMILES FC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F

InChI 1/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)/f/h26H

InChI_3D 1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,9,10,11,29/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23)(24,25)(26,27,28)/F:1,2,3,4,5,6,7,8,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,11,9,10,29/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23)(24,25)(27,28)/CRV:29.6/rA:30nCCCCCCCCOOOFFFFFFFFFFFFFFFFFSH/rB:s1;s1;s2;s3;s4;s5;s6;;;;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8d9d10s11;s11;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;5,1,0;5,-1,0;6,0,0;0,-1,0;0,1,0;1,1,0;1,-1,0;-1,-1,0;-1,1,0;2,1,0;2,-1,0;-2,-1,0;-2,1,0;3,1,0;3,-1,0;-3,-1,0;-3,1,0;-4,0,0;4,1,0;4,-1,0;5,0,0;6.25,.433,0;

Duplicates ChEBI39421

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39421.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39421.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39421.sdf

Formula	C₈HF₁₇O₃S
MW	500.15
InChIKey	YFSUTJLHUFNCNZ-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	4.47
logP	5.9219
PSA	62.75
MR	52.2768
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-938.95261
PM7_Total_Energy_ev	-9975.82002
PM7_Electronic_Energy_ev	-66166.89254
PM7_Dipole_Debye	1.95822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.484
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	288.47
PM7_COSMO_Volue_cubic_ang	360.51
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	12.484
PM7_Energy_Gap_ev	11.436
PM7_Global_Hardness_ev	5.718
PM7_Global_Softness_ev	0.17488632388947184
PM7_Chemical_Potential_ev	-6.766
PM7_Electronigativity_ev	6.766
PM7_Back_Donation_Energy_ev	-1.4295
PM7_Electrophilicity_ev	4.003039174536552
OPENEYE_Name	1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
SMILES	C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Canonical_SMILES	FC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F
InChI	1/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)/f/h26H
InChI_3D	1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,9,10,11,29/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23)(24,25)(26,27,28)/F:1,2,3,4,5,6,7,8,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,11,9,10,29/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23)(24,25)(27,28)/CRV:29.6/rA:30nCCCCCCCCOOOFFFFFFFFFFFFFFFFFSH/rB:s1;s1;s2;s3;s4;s5;s6;;;;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8d9d10s11;s11;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;5,1,0;5,-1,0;6,0,0;0,-1,0;0,1,0;1,1,0;1,-1,0;-1,-1,0;-1,1,0;2,1,0;2,-1,0;-2,-1,0;-2,1,0;3,1,0;3,-1,0;-3,-1,0;-3,1,0;-4,0,0;4,1,0;4,-1,0;5,0,0;6.25,.433,0;
Duplicates	ChEBI39421
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39421.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39421.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39421.sdf