CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48456_m1 (13992)

Formula C₁₂H₁₅F₂O₆S

MW 325.31

InChIKey WFGUEKIEXGLZRN-YJZRLCGFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP 2.0306

PSA 109.28

MR 66.6166

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -404.49384

PM7_Total_Energy_ev -4559.50913

PM7_Electronic_Energy_ev -30901.92417

PM7_Dipole_Debye 17.43691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.222

PM7_LUMO_Energy_ev 3.702

PM7_COSMO_Area_square_ang 273.45

PM7_COSMO_Volue_cubic_ang 332.84

PM7_Electron_Affinity_ev -3.702

PM7_Ionization_Energy_ev 6.222

PM7_Energy_Gap_ev 9.924

PM7_Global_Hardness_ev 4.962

PM7_Global_Softness_ev 0.2015316404675534

PM7_Chemical_Potential_ev -1.26

PM7_Electronigativity_ev 1.26

PM7_Back_Donation_Energy_ev -1.2405

PM7_Electrophilicity_ev 0.15997581620314388

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

SMILES C(=O)(C(F)(F)S(=O)(=O)[O-])OC12CC3CC(C1)C(C(C3)C2)O

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

InChI 1/C12H16F2O6S/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h6-9,15H,1-5H2,(H,17,18,19)/p-1/fC12H15F2O6S/q-1

InChI_3D 1S/C12H16F2O6S/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h6-9,15H,1-5H2,(H,17,18,19)/t6-,7-,8+,9+,11-

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,1,11,12,19,20,17,14,13,15,16,18,21/E:(1,2)(4,5)(7,8)(13,14)(17,18,19)/F:m/E:m/CRV:21.6/rA:36cCCCCCCCCCCCCO-OOOOOFFSHHHHHHHHHHHHHHH/rB:;;;;;s2s3s4;s2s5;s3s6;s8s9;s4s5s6;s1;;d1;;;s10;s1s11;s12;s12;s12s13d15d16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s17;/rC:-.9311,2.5313,0;2.0572,-.0972,0;1.0593,1.4236,0;;1.787,.5617,0;.8413,1.9596,0;1.0628,.2973,0;2.775,.8067,0;1.7946,2.2928,0;2.7828,1.8886,0;.8471,.9032,0;-1.862,2.8965,0;-3.7238,3.6271,0;-.1493,3.1548,0;-2.4276,4.1927,0;-3.1582,2.3309,0;3.0411,2.8547,0;-.782,1.5424,0;-1.4967,3.8274,0;-2.2273,1.9656,0;-2.7929,3.2618,0;2.4773,-.3684,0;1.8283,-.5417,0;.5804,1.2798,0;.7852,1.8418,0;-.0346,-.4988,0;-.4583,.1999,0;2.0566,.1406,0;1.4746,.1713,0;.3446,1.9019,0;.7293,2.4469,0;1.0366,-.202,0;3.2465,.6403,0;1.8076,2.7926,0;3.2783,1.8217,0;3.524,2.9843,0;

Duplicates ChEBI48456_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48456_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48456_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48456_m1.sdf

Formula	C₁₂H₁₅F₂O₆S
MW	325.31
InChIKey	WFGUEKIEXGLZRN-YJZRLCGFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	2.0306
PSA	109.28
MR	66.6166
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-404.49384
PM7_Total_Energy_ev	-4559.50913
PM7_Electronic_Energy_ev	-30901.92417
PM7_Dipole_Debye	17.43691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.222
PM7_LUMO_Energy_ev	3.702
PM7_COSMO_Area_square_ang	273.45
PM7_COSMO_Volue_cubic_ang	332.84
PM7_Electron_Affinity_ev	-3.702
PM7_Ionization_Energy_ev	6.222
PM7_Energy_Gap_ev	9.924
PM7_Global_Hardness_ev	4.962
PM7_Global_Softness_ev	0.2015316404675534
PM7_Chemical_Potential_ev	-1.26
PM7_Electronigativity_ev	1.26
PM7_Back_Donation_Energy_ev	-1.2405
PM7_Electrophilicity_ev	0.15997581620314388
OPENEYE_Name	1,1-difluoro-2-[[(3~{S},5~{R})-4-hydroxy-1-adamantyl]oxy]-2-oxo-ethanesulfonate
SMILES	C(=O)(C(F)(F)S(=O)(=O)[O-])OC12CC3CC(C1)C(C(C3)C2)O
Canonical_SMILES	O[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](C2)(C3)OC(=O)C(S(=O)(=O)O)(F)F
InChI	1/C12H16F2O6S/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h6-9,15H,1-5H2,(H,17,18,19)/p-1/fC12H15F2O6S/q-1
InChI_3D	1S/C12H16F2O6S/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h6-9,15H,1-5H2,(H,17,18,19)/t6-,7-,8+,9+,11-
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,1,11,12,19,20,17,14,13,15,16,18,21/E:(1,2)(4,5)(7,8)(13,14)(17,18,19)/F:m/E:m/CRV:21.6/rA:36cCCCCCCCCCCCCO-OOOOOFFSHHHHHHHHHHHHHHH/rB:;;;;;s2s3s4;s2s5;s3s6;s8s9;s4s5s6;s1;;d1;;;s10;s1s11;s12;s12;s12s13d15d16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s17;/rC:-.9311,2.5313,0;2.0572,-.0972,0;1.0593,1.4236,0;;1.787,.5617,0;.8413,1.9596,0;1.0628,.2973,0;2.775,.8067,0;1.7946,2.2928,0;2.7828,1.8886,0;.8471,.9032,0;-1.862,2.8965,0;-3.7238,3.6271,0;-.1493,3.1548,0;-2.4276,4.1927,0;-3.1582,2.3309,0;3.0411,2.8547,0;-.782,1.5424,0;-1.4967,3.8274,0;-2.2273,1.9656,0;-2.7929,3.2618,0;2.4773,-.3684,0;1.8283,-.5417,0;.5804,1.2798,0;.7852,1.8418,0;-.0346,-.4988,0;-.4583,.1999,0;2.0566,.1406,0;1.4746,.1713,0;.3446,1.9019,0;.7293,2.4469,0;1.0366,-.202,0;3.2465,.6403,0;1.8076,2.7926,0;3.2783,1.8217,0;3.524,2.9843,0;
Duplicates	ChEBI48456_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48456_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48456_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48456_m1.sdf