CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109646_m2 (10377)

Formula C₁₁H₇F₂O₃S

MW 257.23

InChIKey GOESXSQUFQHLQQ-AXIGBOMXNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 3.8577

PSA 62.75

MR 59.4348

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.47011

PM7_Total_Energy_ev -3441.42077

PM7_Electronic_Energy_ev -18719.6015

PM7_Dipole_Debye 13.30818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.078

PM7_LUMO_Energy_ev 1.643

PM7_COSMO_Area_square_ang 238.52

PM7_COSMO_Volue_cubic_ang 260.84

PM7_Electron_Affinity_ev -1.643

PM7_Ionization_Energy_ev 6.078

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -2.2175

PM7_Electronigativity_ev 2.2175

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 0.6368742714674265

OPENEYE_Name difluoro(2-naphthyl)methanesulfonate

SMILES c1ccc2cc(ccc2c1)C(F)(F)S(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)C(c1ccc2c(c1)cccc2)(F)F

InChI 1/C11H8F2O3S/c12-11(13,17(14,15)16)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,14,15,16)/p-1/fC11H7F2O3S/q-1

InChI_3D 1S/C11H8F2O3S/c12-11(13,17(14,15)16)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,15,16,12,13,14,17/E:(12,13)(14,15,16)/F:m/E:m/CRV:17.6/rA:24nCCCCCCCCCCCO-OOFFSHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s10;;;;s11;s11;s11s12d13d14;s1;s2;s3;s4;s5;s6;s7;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3394,1.5081,0;6.0712,2.5086,0;4.705,2.8743,0;5.7055,1.1425,0;3.8392,2.374,0;4.8396,.6422,0;5.2053,2.0084,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;

Duplicates CHEMBL109646_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109646_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109646_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109646_m2.sdf

Formula	C₁₁H₇F₂O₃S
MW	257.23
InChIKey	GOESXSQUFQHLQQ-AXIGBOMXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	3.8577
PSA	62.75
MR	59.4348
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.47011
PM7_Total_Energy_ev	-3441.42077
PM7_Electronic_Energy_ev	-18719.6015
PM7_Dipole_Debye	13.30818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.078
PM7_LUMO_Energy_ev	1.643
PM7_COSMO_Area_square_ang	238.52
PM7_COSMO_Volue_cubic_ang	260.84
PM7_Electron_Affinity_ev	-1.643
PM7_Ionization_Energy_ev	6.078
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-2.2175
PM7_Electronigativity_ev	2.2175
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	0.6368742714674265
OPENEYE_Name	difluoro(2-naphthyl)methanesulfonate
SMILES	c1ccc2cc(ccc2c1)C(F)(F)S(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)C(c1ccc2c(c1)cccc2)(F)F
InChI	1/C11H8F2O3S/c12-11(13,17(14,15)16)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,14,15,16)/p-1/fC11H7F2O3S/q-1
InChI_3D	1S/C11H8F2O3S/c12-11(13,17(14,15)16)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,15,16,12,13,14,17/E:(12,13)(14,15,16)/F:m/E:m/CRV:17.6/rA:24nCCCCCCCCCCCO-OOFFSHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s10;;;;s11;s11;s11s12d13d14;s1;s2;s3;s4;s5;s6;s7;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3394,1.5081,0;6.0712,2.5086,0;4.705,2.8743,0;5.7055,1.1425,0;3.8392,2.374,0;4.8396,.6422,0;5.2053,2.0084,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;
Duplicates	CHEMBL109646_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109646_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109646_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109646_m2.sdf