CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08155 (7723)

Formula C₁₀H₁₄N₂O₃S

MW 242.29

InChIKey IIMGUEXQORZTID-XLPACQNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.04

logP 2.1846

PSA 97.64

MR 59.8251

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.65631

PM7_Total_Energy_ev -2852.87399

PM7_Electronic_Energy_ev -17031.00401

PM7_Dipole_Debye 4.71535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.905

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 259.53

PM7_COSMO_Volue_cubic_ang 281.4

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 9.905

PM7_Energy_Gap_ev 9.336

PM7_Global_Hardness_ev 4.668

PM7_Global_Softness_ev 0.21422450728363324

PM7_Chemical_Potential_ev -5.237

PM7_Electronigativity_ev 5.237

PM7_Back_Donation_Energy_ev -1.167

PM7_Electrophilicity_ev 2.937678770351328

OPENEYE_Name ~{N}-[2-(4-sulfamoylphenyl)ethyl]acetamide

SMILES c1cc(ccc1CCNC(=O)C)S(=O)(=O)N

Canonical_SMILES CC(=O)NCCc1ccc(cc1)S(=O)(=O)N

InChI 1/C10H14N2O3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)(H2,11,14,15)/f/h12H,11H2

InChI_3D 1S/C10H14N2O3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)(H2,11,14,15)

AuxInfo 1/1/N:8,1,2,3,4,9,10,7,5,6,11,12,13,14,15,16/E:(2,3)(4,5)(14,15)/F:m/E:m/CRV:16.6/rA:30nCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5;s9;;s7s10;d7;;;s6s11d14d15;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;.866,-4.5,0;0,-1,0;0,-2,0;0,4.0104,0;0,-3,0;1.7321,-3,0;-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;1.366,-4.5,0;.366,-4.5,0;.866,-5,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.433,4.2604,0;.433,4.2604,0;-.433,-3.25,0;

Duplicates DB08155

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08155.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08155.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08155.sdf

Formula	C₁₀H₁₄N₂O₃S
MW	242.29
InChIKey	IIMGUEXQORZTID-XLPACQNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.04
logP	2.1846
PSA	97.64
MR	59.8251
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.65631
PM7_Total_Energy_ev	-2852.87399
PM7_Electronic_Energy_ev	-17031.00401
PM7_Dipole_Debye	4.71535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.905
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	259.53
PM7_COSMO_Volue_cubic_ang	281.4
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	9.905
PM7_Energy_Gap_ev	9.336
PM7_Global_Hardness_ev	4.668
PM7_Global_Softness_ev	0.21422450728363324
PM7_Chemical_Potential_ev	-5.237
PM7_Electronigativity_ev	5.237
PM7_Back_Donation_Energy_ev	-1.167
PM7_Electrophilicity_ev	2.937678770351328
OPENEYE_Name	~{N}-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILES	c1cc(ccc1CCNC(=O)C)S(=O)(=O)N
Canonical_SMILES	CC(=O)NCCc1ccc(cc1)S(=O)(=O)N
InChI	1/C10H14N2O3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)(H2,11,14,15)/f/h12H,11H2
InChI_3D	1S/C10H14N2O3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)(H2,11,14,15)
AuxInfo	1/1/N:8,1,2,3,4,9,10,7,5,6,11,12,13,14,15,16/E:(2,3)(4,5)(14,15)/F:m/E:m/CRV:16.6/rA:30nCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5;s9;;s7s10;d7;;;s6s11d14d15;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;.866,-4.5,0;0,-1,0;0,-2,0;0,4.0104,0;0,-3,0;1.7321,-3,0;-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;1.366,-4.5,0;.366,-4.5,0;.866,-5,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.433,4.2604,0;.433,4.2604,0;-.433,-3.25,0;
Duplicates	DB08155
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08155.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08155.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08155.sdf