CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07347_p7 (6779)

Formula C₈H₁₁FNO₂S

MW 204.24

InChIKey MGSKVZWGBWPBTF-XMYBDANDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 1.21

PSA 70.16

MR 48.5181

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.17946

PM7_Total_Energy_ev -2543.26746

PM7_Electronic_Energy_ev -12884.16152

PM7_Dipole_Debye 28.44495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.383

PM7_LUMO_Energy_ev -4.357

PM7_COSMO_Area_square_ang 220.34

PM7_COSMO_Volue_cubic_ang 225.14

PM7_Electron_Affinity_ev 4.357

PM7_Ionization_Energy_ev 13.383

PM7_Energy_Gap_ev 9.026

PM7_Global_Hardness_ev 4.513

PM7_Global_Softness_ev 0.22158209616662974

PM7_Chemical_Potential_ev -8.87

PM7_Electronigativity_ev 8.87

PM7_Back_Donation_Energy_ev -1.12825

PM7_Electrophilicity_ev 8.716696210946155

OPENEYE_Name 2-(4-fluorosulfonylphenyl)ethylammonium

SMILES c1cc(ccc1CC[NH3+])S(=O)(=O)F

Canonical_SMILES [NH3+]CCc1ccc(cc1)S(=O)(=O)F

InChI 1/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2/p+1/fC8H11FNO2S/h10H/q+1

InChI_3D 1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2/p+1

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,12,9,10,11,13/E:(1,2)(3,4)(11,12)/F:m/E:m/CRV:13.6/rA:24nCCCCCCCCN+OOFSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;;;;s6d10d11s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;-1,-1.75,0;-2,-1.75,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,-2.25,0;.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;

Duplicates DB07347_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07347_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07347_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07347_p7.sdf

Formula	C₈H₁₁FNO₂S
MW	204.24
InChIKey	MGSKVZWGBWPBTF-XMYBDANDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	1.21
PSA	70.16
MR	48.5181
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.17946
PM7_Total_Energy_ev	-2543.26746
PM7_Electronic_Energy_ev	-12884.16152
PM7_Dipole_Debye	28.44495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.383
PM7_LUMO_Energy_ev	-4.357
PM7_COSMO_Area_square_ang	220.34
PM7_COSMO_Volue_cubic_ang	225.14
PM7_Electron_Affinity_ev	4.357
PM7_Ionization_Energy_ev	13.383
PM7_Energy_Gap_ev	9.026
PM7_Global_Hardness_ev	4.513
PM7_Global_Softness_ev	0.22158209616662974
PM7_Chemical_Potential_ev	-8.87
PM7_Electronigativity_ev	8.87
PM7_Back_Donation_Energy_ev	-1.12825
PM7_Electrophilicity_ev	8.716696210946155
OPENEYE_Name	2-(4-fluorosulfonylphenyl)ethylammonium
SMILES	c1cc(ccc1CC[NH3+])S(=O)(=O)F
Canonical_SMILES	[NH3+]CCc1ccc(cc1)S(=O)(=O)F
InChI	1/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2/p+1/fC8H11FNO2S/h10H/q+1
InChI_3D	1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2/p+1
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,12,9,10,11,13/E:(1,2)(3,4)(11,12)/F:m/E:m/CRV:13.6/rA:24nCCCCCCCCN+OOFSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;;;;s6d10d11s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;-1,-1.75,0;-2,-1.75,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,-2.25,0;.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;
Duplicates	DB07347_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07347_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07347_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07347_p7.sdf