CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08782_p0 (8415)

Formula C₈H₁₂N₂O₂S

MW 200.26

InChIKey FXNSVEQMUYPYJS-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP 2.3166

PSA 94.56

MR 49.9168

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.02572

PM7_Total_Energy_ev -2284.21076

PM7_Electronic_Energy_ev -12409.65273

PM7_Dipole_Debye 4.59165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.857

PM7_LUMO_Energy_ev -0.524

PM7_COSMO_Area_square_ang 223.22

PM7_COSMO_Volue_cubic_ang 230.13

PM7_Electron_Affinity_ev 0.524

PM7_Ionization_Energy_ev 9.857

PM7_Energy_Gap_ev 9.333

PM7_Global_Hardness_ev 4.6665

PM7_Global_Softness_ev 0.21429336762027215

PM7_Chemical_Potential_ev -5.1905

PM7_Electronigativity_ev 5.1905

PM7_Back_Donation_Energy_ev -1.166625

PM7_Electrophilicity_ev 2.886669907853852

OPENEYE_Name 4-(2-aminoethyl)benzenesulfonamide

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

Canonical_SMILES NCCc1ccc(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)/f/h10H2

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)

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:25nCCCCCCCCNNOOSHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;;;;s6s10d11d12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;/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;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;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates DB08782_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08782_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08782_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08782_p0.sdf

Formula	C₈H₁₂N₂O₂S
MW	200.26
InChIKey	FXNSVEQMUYPYJS-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	2.3166
PSA	94.56
MR	49.9168
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.02572
PM7_Total_Energy_ev	-2284.21076
PM7_Electronic_Energy_ev	-12409.65273
PM7_Dipole_Debye	4.59165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.857
PM7_LUMO_Energy_ev	-0.524
PM7_COSMO_Area_square_ang	223.22
PM7_COSMO_Volue_cubic_ang	230.13
PM7_Electron_Affinity_ev	0.524
PM7_Ionization_Energy_ev	9.857
PM7_Energy_Gap_ev	9.333
PM7_Global_Hardness_ev	4.6665
PM7_Global_Softness_ev	0.21429336762027215
PM7_Chemical_Potential_ev	-5.1905
PM7_Electronigativity_ev	5.1905
PM7_Back_Donation_Energy_ev	-1.166625
PM7_Electrophilicity_ev	2.886669907853852
OPENEYE_Name	4-(2-aminoethyl)benzenesulfonamide
SMILES	c1cc(ccc1CCN)S(=O)(=O)N
Canonical_SMILES	NCCc1ccc(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)/f/h10H2
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)
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:25nCCCCCCCCNNOOSHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;;;;s6s10d11d12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;/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;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;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	DB08782_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08782_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08782_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08782_p0.sdf