CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48454_m1 (13990)

Formula C₁₂H₁₃F₂O₆S

MW 323.29

InChIKey FJJHRCLHBNAGQE-MEOACKJCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP 2.2388

PSA 106.12

MR 65.6548

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -396.61403

PM7_Total_Energy_ev -4532.52883

PM7_Electronic_Energy_ev -29995.17307

PM7_Dipole_Debye 15.54861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.389

PM7_LUMO_Energy_ev 2.778

PM7_COSMO_Area_square_ang 271.16

PM7_COSMO_Volue_cubic_ang 325.97

PM7_Electron_Affinity_ev -2.778

PM7_Ionization_Energy_ev 6.389

PM7_Energy_Gap_ev 9.167

PM7_Global_Hardness_ev 4.5835

PM7_Global_Softness_ev 0.21817388458601505

PM7_Chemical_Potential_ev -1.8055

PM7_Electronigativity_ev 1.8055

PM7_Back_Donation_Energy_ev -1.145875

PM7_Electrophilicity_ev 0.3556049143667503

OPENEYE_Name 1,1-difluoro-2-oxo-2-[[(3~{R},5~{S})-4-oxo-1-adamantyl]oxy]ethanesulfonate

SMILES C1(=O)C2CC3CC1CC(C2)(C3)OC(=O)C(F)(F)S(=O)(=O)[O-]

Canonical_SMILES O=C1[C@@H]2C[C@@H]3C[C@H]1C[C@](C2)(C3)OC(=O)C(S(=O)(=O)O)(F)F

InChI 1/C12H14F2O6S/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h6-8H,1-5H2,(H,17,18,19)/p-1/fC12H13F2O6S/q-1

InChI_3D 1S/C12H14F2O6S/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h6-8H,1-5H2,(H,17,18,19)/t6-,7-,8+,11-

AuxInfo 1/1/N:3,4,7,5,6,10,8,9,1,2,11,12,19,20,14,15,13,16,17,18,21/E:(1,2)(4,5)(7,8)(13,14)(17,18,19)/F:m/E:m/CRV:21.6/rA:34cCCCCCCCCCCCCO-OOOOOFFSHHHHHHHHHHHHH/rB:;;;;;;s1s3s5;s1s4s6;s3s4s7;s5s6s7;s2;;d1;d2;;;s2s11;s12;s12;s12s13d16d17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;/rC:;3.4184,-.2993,0;-1.0593,-1.4236,0;-.218,.536,0;.9979,-1.5208,0;1.7235,.465,0;.7277,-.8619,0;.0035,-1.1263,0;.7353,.8692,0;-.2122,-.5204,0;1.7157,-.6169,0;4.3614,-.632,0;6.2475,-1.2974,0;-.9395,.3424,0;3.235,.6838,0;5.6371,-.0217,0;4.9717,-1.9077,0;2.6587,-.9496,0;4.6941,.311,0;4.0287,-1.575,0;5.3044,-.9647,0;-1.0939,-1.9224,0;-1.5176,-1.2237,0;-.7147,.4783,0;-.33,1.0233,0;1.418,-1.792,0;.769,-1.9653,0;1.8526,.948,0;2.219,.3981,0;.9973,-1.283,0;.4153,-1.2523,0;-.0227,-1.6256,0;.7483,1.369,0;-.6776,-.3378,0;

Duplicates ChEBI48454_m1;ChEBI48457_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48454_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48454_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48454_m1.sdf

Formula	C₁₂H₁₃F₂O₆S
MW	323.29
InChIKey	FJJHRCLHBNAGQE-MEOACKJCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	2.2388
PSA	106.12
MR	65.6548
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-396.61403
PM7_Total_Energy_ev	-4532.52883
PM7_Electronic_Energy_ev	-29995.17307
PM7_Dipole_Debye	15.54861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.389
PM7_LUMO_Energy_ev	2.778
PM7_COSMO_Area_square_ang	271.16
PM7_COSMO_Volue_cubic_ang	325.97
PM7_Electron_Affinity_ev	-2.778
PM7_Ionization_Energy_ev	6.389
PM7_Energy_Gap_ev	9.167
PM7_Global_Hardness_ev	4.5835
PM7_Global_Softness_ev	0.21817388458601505
PM7_Chemical_Potential_ev	-1.8055
PM7_Electronigativity_ev	1.8055
PM7_Back_Donation_Energy_ev	-1.145875
PM7_Electrophilicity_ev	0.3556049143667503
OPENEYE_Name	1,1-difluoro-2-oxo-2-[[(3~{R},5~{S})-4-oxo-1-adamantyl]oxy]ethanesulfonate
SMILES	C1(=O)C2CC3CC1CC(C2)(C3)OC(=O)C(F)(F)S(=O)(=O)[O-]
Canonical_SMILES	O=C1[C@@H]2C[C@@H]3C[C@H]1C[C@](C2)(C3)OC(=O)C(S(=O)(=O)O)(F)F
InChI	1/C12H14F2O6S/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h6-8H,1-5H2,(H,17,18,19)/p-1/fC12H13F2O6S/q-1
InChI_3D	1S/C12H14F2O6S/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h6-8H,1-5H2,(H,17,18,19)/t6-,7-,8+,11-
AuxInfo	1/1/N:3,4,7,5,6,10,8,9,1,2,11,12,19,20,14,15,13,16,17,18,21/E:(1,2)(4,5)(7,8)(13,14)(17,18,19)/F:m/E:m/CRV:21.6/rA:34cCCCCCCCCCCCCO-OOOOOFFSHHHHHHHHHHHHH/rB:;;;;;;s1s3s5;s1s4s6;s3s4s7;s5s6s7;s2;;d1;d2;;;s2s11;s12;s12;s12s13d16d17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;/rC:;3.4184,-.2993,0;-1.0593,-1.4236,0;-.218,.536,0;.9979,-1.5208,0;1.7235,.465,0;.7277,-.8619,0;.0035,-1.1263,0;.7353,.8692,0;-.2122,-.5204,0;1.7157,-.6169,0;4.3614,-.632,0;6.2475,-1.2974,0;-.9395,.3424,0;3.235,.6838,0;5.6371,-.0217,0;4.9717,-1.9077,0;2.6587,-.9496,0;4.6941,.311,0;4.0287,-1.575,0;5.3044,-.9647,0;-1.0939,-1.9224,0;-1.5176,-1.2237,0;-.7147,.4783,0;-.33,1.0233,0;1.418,-1.792,0;.769,-1.9653,0;1.8526,.948,0;2.219,.3981,0;.9973,-1.283,0;.4153,-1.2523,0;-.0227,-1.6256,0;.7483,1.369,0;-.6776,-.3378,0;
Duplicates	ChEBI48454_m1;ChEBI48457_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48454_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48454_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48454_m1.sdf