CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08782_p7 (8416)

Formula C₈H₁₃N₂O₂S

MW 201.26

InChIKey FXNSVEQMUYPYJS-QFDPEMHXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP 0.8995

PSA 96.18

MR 51.1745

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.63196

PM7_Total_Energy_ev -2290.87182

PM7_Electronic_Energy_ev -12657.32067

PM7_Dipole_Debye 26.28175

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.883

PM7_LUMO_Energy_ev -4.23

PM7_COSMO_Area_square_ang 225.47

PM7_COSMO_Volue_cubic_ang 231.85

PM7_Electron_Affinity_ev 4.23

PM7_Ionization_Energy_ev 12.883

PM7_Energy_Gap_ev 8.653

PM7_Global_Hardness_ev 4.3265

PM7_Global_Softness_ev 0.23113371085172774

PM7_Chemical_Potential_ev -8.5565

PM7_Electronigativity_ev 8.5565

PM7_Back_Donation_Energy_ev -1.081625

PM7_Electrophilicity_ev 8.46107618744944

OPENEYE_Name 2-(4-sulfamoylphenyl)ethylammonium

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

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

InChI 1/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)/p+1/fC8H13N2O2S/h9H,10H2/q+1

InChI_3D 1S/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)/p+1

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,10,11,12,13/E:(1,2)(3,4)(11,12)/F:m/E:m/CRV:13.6/rA:26nCCCCCCCCN+NOOSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;;;;s6s10d11d12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;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;0,4.0104,0;-1,3.0104,0;1,3.0104,0;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;-.433,4.2604,0;.433,4.2604,0;-2.5,-1.75,0;

Duplicates DB08782_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08782_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08782_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08782_p7.sdf

Formula	C₈H₁₃N₂O₂S
MW	201.26
InChIKey	FXNSVEQMUYPYJS-QFDPEMHXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	0.8995
PSA	96.18
MR	51.1745
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.63196
PM7_Total_Energy_ev	-2290.87182
PM7_Electronic_Energy_ev	-12657.32067
PM7_Dipole_Debye	26.28175
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.883
PM7_LUMO_Energy_ev	-4.23
PM7_COSMO_Area_square_ang	225.47
PM7_COSMO_Volue_cubic_ang	231.85
PM7_Electron_Affinity_ev	4.23
PM7_Ionization_Energy_ev	12.883
PM7_Energy_Gap_ev	8.653
PM7_Global_Hardness_ev	4.3265
PM7_Global_Softness_ev	0.23113371085172774
PM7_Chemical_Potential_ev	-8.5565
PM7_Electronigativity_ev	8.5565
PM7_Back_Donation_Energy_ev	-1.081625
PM7_Electrophilicity_ev	8.46107618744944
OPENEYE_Name	2-(4-sulfamoylphenyl)ethylammonium
SMILES	c1cc(ccc1CC[NH3+])S(=O)(=O)N
Canonical_SMILES	[NH3+]CCc1ccc(cc1)S(=O)(=O)N
InChI	1/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)/p+1/fC8H13N2O2S/h9H,10H2/q+1
InChI_3D	1S/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)/p+1
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,10,11,12,13/E:(1,2)(3,4)(11,12)/F:m/E:m/CRV:13.6/rA:26nCCCCCCCCN+NOOSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;;;;s6s10d11d12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;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;0,4.0104,0;-1,3.0104,0;1,3.0104,0;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;-.433,4.2604,0;.433,4.2604,0;-2.5,-1.75,0;
Duplicates	DB08782_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08782_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08782_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08782_p7.sdf