CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07347_p0 (6778)

Formula C₈H₁₀FNO₂S

MW 203.23

InChIKey MGSKVZWGBWPBTF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 2.6271

PSA 68.54

MR 47.2604

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.47197

PM7_Total_Energy_ev -2536.69306

PM7_Electronic_Energy_ev -12637.60115

PM7_Dipole_Debye 5.19636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.975

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 217.74

PM7_COSMO_Volue_cubic_ang 223.2

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 9.975

PM7_Energy_Gap_ev 9.1

PM7_Global_Hardness_ev 4.55

PM7_Global_Softness_ev 0.21978021978021978

PM7_Chemical_Potential_ev -5.425

PM7_Electronigativity_ev 5.425

PM7_Back_Donation_Energy_ev -1.1375

PM7_Electrophilicity_ev 3.2341346153846153

OPENEYE_Name 4-(2-aminoethyl)benzenesulfonyl fluoride

SMILES c1cc(ccc1CCN)S(=O)(=O)F

Canonical_SMILES NCCc1ccc(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

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

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,12,9,10,11,13/E:(1,2)(3,4)(11,12)/CRV:13.6/rA:23nCCCCCCCCNOOFSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;;;;s6d10d11s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,-3,0;-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;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;

Duplicates DB07347_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07347_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07347_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07347_p0.sdf

Formula	C₈H₁₀FNO₂S
MW	203.23
InChIKey	MGSKVZWGBWPBTF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	2.6271
PSA	68.54
MR	47.2604
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.47197
PM7_Total_Energy_ev	-2536.69306
PM7_Electronic_Energy_ev	-12637.60115
PM7_Dipole_Debye	5.19636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.975
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	217.74
PM7_COSMO_Volue_cubic_ang	223.2
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	9.975
PM7_Energy_Gap_ev	9.1
PM7_Global_Hardness_ev	4.55
PM7_Global_Softness_ev	0.21978021978021978
PM7_Chemical_Potential_ev	-5.425
PM7_Electronigativity_ev	5.425
PM7_Back_Donation_Energy_ev	-1.1375
PM7_Electrophilicity_ev	3.2341346153846153
OPENEYE_Name	4-(2-aminoethyl)benzenesulfonyl fluoride
SMILES	c1cc(ccc1CCN)S(=O)(=O)F
Canonical_SMILES	NCCc1ccc(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
InChI_3D	1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,12,9,10,11,13/E:(1,2)(3,4)(11,12)/CRV:13.6/rA:23nCCCCCCCCNOOFSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;;;;s6d10d11s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,-3,0;-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;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;
Duplicates	DB07347_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07347_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07347_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07347_p0.sdf