CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8102 (3634)

Formula C₇H₇FO₂S

MW 174.19

InChIKey YBYRMVIVWMBXKQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 2.5667

PSA 42.52

MR 40.423

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.37928

PM7_Total_Energy_ev -2187.1917

PM7_Electronic_Energy_ev -9877.67766

PM7_Dipole_Debye 4.71447

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.021

PM7_LUMO_Energy_ev -0.45

PM7_COSMO_Area_square_ang 183.27

PM7_COSMO_Volue_cubic_ang 187.42

PM7_Electron_Affinity_ev 0.45

PM7_Ionization_Energy_ev 10.021

PM7_Energy_Gap_ev 9.571

PM7_Global_Hardness_ev 4.7855

PM7_Global_Softness_ev 0.20896458050360464

PM7_Chemical_Potential_ev -5.2355

PM7_Electronigativity_ev 5.2355

PM7_Back_Donation_Energy_ev -1.196375

PM7_Electrophilicity_ev 2.86390766377599

OPENEYE_Name phenylmethanesulfonyl fluoride

SMILES c1ccc(cc1)CS(=O)(=O)F

Canonical_SMILES FS(=O)(=O)Cc1ccccc1

InChI 1/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2

InChI_3D 1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2

AuxInfo 1/0/N:1,2,3,4,5,7,6,10,8,9,11/E:(2,3)(4,5)(9,10)/CRV:11.6/rA:18nCCCCCCCOOFSHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s7d8d9s10;s1;s2;s3;s4;s5;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1,4.0104,0;1,4.0104,0;0,5.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates ChEBI8102

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8102.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8102.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8102.sdf

Formula	C₇H₇FO₂S
MW	174.19
InChIKey	YBYRMVIVWMBXKQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	2.5667
PSA	42.52
MR	40.423
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.37928
PM7_Total_Energy_ev	-2187.1917
PM7_Electronic_Energy_ev	-9877.67766
PM7_Dipole_Debye	4.71447
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.021
PM7_LUMO_Energy_ev	-0.45
PM7_COSMO_Area_square_ang	183.27
PM7_COSMO_Volue_cubic_ang	187.42
PM7_Electron_Affinity_ev	0.45
PM7_Ionization_Energy_ev	10.021
PM7_Energy_Gap_ev	9.571
PM7_Global_Hardness_ev	4.7855
PM7_Global_Softness_ev	0.20896458050360464
PM7_Chemical_Potential_ev	-5.2355
PM7_Electronigativity_ev	5.2355
PM7_Back_Donation_Energy_ev	-1.196375
PM7_Electrophilicity_ev	2.86390766377599
OPENEYE_Name	phenylmethanesulfonyl fluoride
SMILES	c1ccc(cc1)CS(=O)(=O)F
Canonical_SMILES	FS(=O)(=O)Cc1ccccc1
InChI	1/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2
InChI_3D	1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2
AuxInfo	1/0/N:1,2,3,4,5,7,6,10,8,9,11/E:(2,3)(4,5)(9,10)/CRV:11.6/rA:18nCCCCCCCOOFSHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s7d8d9s10;s1;s2;s3;s4;s5;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1,4.0104,0;1,4.0104,0;0,5.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	ChEBI8102
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8102.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8102.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8102.sdf