CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184691_m1_s0 (99387)

Formula C₇HF₁₃O₅S

MW 444.14

InChIKey AUUAIQGEFIEHRO-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

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 4.06

logP 5.0298

PSA 81.21

MR 48.8478

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -798.72644

PM7_Total_Energy_ev -8579.68039

PM7_Electronic_Energy_ev -51510.67728

PM7_Dipole_Debye 2.699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.846

PM7_LUMO_Energy_ev -1.797

PM7_COSMO_Area_square_ang 291.94

PM7_COSMO_Volue_cubic_ang 343.3

PM7_Electron_Affinity_ev 1.797

PM7_Ionization_Energy_ev 10.846

PM7_Energy_Gap_ev 9.049

PM7_Global_Hardness_ev 4.5245

PM7_Global_Softness_ev 0.22101889711570338

PM7_Chemical_Potential_ev -6.3215

PM7_Electronigativity_ev 6.3215

PM7_Back_Donation_Energy_ev -1.131125

PM7_Electrophilicity_ev 4.416108105868052

OPENEYE_Name 2-[(1~{R})-1-[difluoro(1,2,2-trifluorovinyloxy)methyl]-1,2,2,2-tetrafluoro-ethoxy]-1,1,2,2-tetrafluoro-ethanesulfonic acid

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

Canonical_SMILES FC(=C(F)F)OC([C@@](C(F)(F)F)(OC(C(S(=O)(=O)O)(F)F)(F)F)F)(F)F

InChI 1/C7HF13O5S/c8-1(9)2(10)24-5(15,16)3(11,4(12,13)14)25-6(17,18)7(19,20)26(21,22)23/h(H,21,22,23)/f/h21H

InChI_3D 1S/C7HF13O5S/c8-1(9)2(10)24-5(15,16)3(11,4(12,13)14)25-6(17,18)7(19,20)26(21,22)23/h(H,21,22,23)/t3-/m1/s1

AuxInfo 1/1/N:2,1,3,6,4,5,7,14,15,13,16,21,22,23,17,18,19,20,24,25,8,9,10,11,12,26/E:(8,9)(12,13,14)(15,16)(17,18)(19,20)(21,22,23)/F:2,1,3,6,4,5,7,14,15,13,16,21,22,23,17,18,19,20,24,25,10,8,9,11,12,26/E:(8,9)(12,13,14)(15,16)(17,18)(19,20)(22,23)/CRV:26.6/rA:27cCCCCCCCOOOOOFFFFFFFFFFFFFSH/rB:d1;;s3;;s3;s5;;;;s1s4;s3s5;s1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7d8d9s10;s10;/rC:;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;-1.2321,3.5981,0;1,3.4641,0;-2.0981,4.0981,0;-3.4641,3.7321,0;-2.4641,5.4641,0;-3.8301,5.0981,0;-.5,.866,0;-.366,3.0981,0;1,0,0;0,-1.7321,0;-1.5,-.866,0;1.366,2.0981,0;.866,1.2321,0;-.866,2.2321,0;-.732,4.4641,0;-1.7321,2.7321,0;.134,3.9641,0;1.866,2.9641,0;1.5,4.3301,0;-2.5981,3.2321,0;-1.5981,4.9641,0;-2.9641,4.5981,0;-4.2631,4.8481,0;

Duplicates ChEBI184691_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184691_m1_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184691_m1_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184691_m1_s0.sdf

Formula	C₇HF₁₃O₅S
MW	444.14
InChIKey	AUUAIQGEFIEHRO-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
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	4.06
logP	5.0298
PSA	81.21
MR	48.8478
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-798.72644
PM7_Total_Energy_ev	-8579.68039
PM7_Electronic_Energy_ev	-51510.67728
PM7_Dipole_Debye	2.699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.846
PM7_LUMO_Energy_ev	-1.797
PM7_COSMO_Area_square_ang	291.94
PM7_COSMO_Volue_cubic_ang	343.3
PM7_Electron_Affinity_ev	1.797
PM7_Ionization_Energy_ev	10.846
PM7_Energy_Gap_ev	9.049
PM7_Global_Hardness_ev	4.5245
PM7_Global_Softness_ev	0.22101889711570338
PM7_Chemical_Potential_ev	-6.3215
PM7_Electronigativity_ev	6.3215
PM7_Back_Donation_Energy_ev	-1.131125
PM7_Electrophilicity_ev	4.416108105868052
OPENEYE_Name	2-[(1~{R})-1-[difluoro(1,2,2-trifluorovinyloxy)methyl]-1,2,2,2-tetrafluoro-ethoxy]-1,1,2,2-tetrafluoro-ethanesulfonic acid
SMILES	C(=C(F)F)(OC(C(C(F)(F)F)(OC(C(F)(F)S(=O)(=O)O)(F)F)F)(F)F)F
Canonical_SMILES	FC(=C(F)F)OC([C@@](C(F)(F)F)(OC(C(S(=O)(=O)O)(F)F)(F)F)F)(F)F
InChI	1/C7HF13O5S/c8-1(9)2(10)24-5(15,16)3(11,4(12,13)14)25-6(17,18)7(19,20)26(21,22)23/h(H,21,22,23)/f/h21H
InChI_3D	1S/C7HF13O5S/c8-1(9)2(10)24-5(15,16)3(11,4(12,13)14)25-6(17,18)7(19,20)26(21,22)23/h(H,21,22,23)/t3-/m1/s1
AuxInfo	1/1/N:2,1,3,6,4,5,7,14,15,13,16,21,22,23,17,18,19,20,24,25,8,9,10,11,12,26/E:(8,9)(12,13,14)(15,16)(17,18)(19,20)(21,22,23)/F:2,1,3,6,4,5,7,14,15,13,16,21,22,23,17,18,19,20,24,25,10,8,9,11,12,26/E:(8,9)(12,13,14)(15,16)(17,18)(19,20)(22,23)/CRV:26.6/rA:27cCCCCCCCOOOOOFFFFFFFFFFFFFSH/rB:d1;;s3;;s3;s5;;;;s1s4;s3s5;s1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7d8d9s10;s10;/rC:;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;-1.2321,3.5981,0;1,3.4641,0;-2.0981,4.0981,0;-3.4641,3.7321,0;-2.4641,5.4641,0;-3.8301,5.0981,0;-.5,.866,0;-.366,3.0981,0;1,0,0;0,-1.7321,0;-1.5,-.866,0;1.366,2.0981,0;.866,1.2321,0;-.866,2.2321,0;-.732,4.4641,0;-1.7321,2.7321,0;.134,3.9641,0;1.866,2.9641,0;1.5,4.3301,0;-2.5981,3.2321,0;-1.5981,4.9641,0;-2.9641,4.5981,0;-4.2631,4.8481,0;
Duplicates	ChEBI184691_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184691_m1_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184691_m1_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184691_m1_s0.sdf