CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08157 (7725)

Formula C₁₁H₁₅NO₄S

MW 257.3

InChIKey OJBJALUJMRMNIR-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 2.6108

PSA 94.84

MR 62.9154

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.14448

PM7_Total_Energy_ev -3098.19848

PM7_Electronic_Energy_ev -18250.31072

PM7_Dipole_Debye 5.21163

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.213

PM7_LUMO_Energy_ev -0.581

PM7_COSMO_Area_square_ang 282.84

PM7_COSMO_Volue_cubic_ang 295.13

PM7_Electron_Affinity_ev 0.581

PM7_Ionization_Energy_ev 10.213

PM7_Energy_Gap_ev 9.632

PM7_Global_Hardness_ev 4.816

PM7_Global_Softness_ev 0.20764119601328904

PM7_Chemical_Potential_ev -5.397

PM7_Electronigativity_ev 5.397

PM7_Back_Donation_Energy_ev -1.204

PM7_Electrophilicity_ev 3.0240457848837208

OPENEYE_Name ethyl 3-(4-sulfamoylphenyl)propanoate

SMILES c1cc(ccc1CCC(=O)OCC)S(=O)(=O)N

Canonical_SMILES CCOC(=O)CCc1ccc(cc1)S(=O)(=O)N

InChI 1/C11H15NO4S/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)17(12,14)15/h3-4,6-7H,2,5,8H2,1H3,(H2,12,14,15)/f/h12H2

InChI_3D 1S/C11H15NO4S/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)17(12,14)15/h3-4,6-7H,2,5,8H2,1H3,(H2,12,14,15)

AuxInfo 1/1/N:8,11,1,2,9,3,4,10,5,6,7,12,13,14,15,16,17/E:(3,4)(6,7)(14,15)/F:m/E:m/CRV:17.6/rA:32nCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s8;;d7;;;s7s11;s6s12d14d15;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;2.5981,-2.5,0;0,-1,0;0,-2,0;1.7321,-3,0;0,4.0104,0;-.866,-3.5,0;-1,3.0104,0;1,3.0104,0;.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,-2.933,0;2.3481,-2.067,0;3.0311,-2.25,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;1.4821,-2.567,0;1.9821,-3.433,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates DB08157

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08157.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08157.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08157.sdf

Formula	C₁₁H₁₅NO₄S
MW	257.3
InChIKey	OJBJALUJMRMNIR-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	2.6108
PSA	94.84
MR	62.9154
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.14448
PM7_Total_Energy_ev	-3098.19848
PM7_Electronic_Energy_ev	-18250.31072
PM7_Dipole_Debye	5.21163
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.213
PM7_LUMO_Energy_ev	-0.581
PM7_COSMO_Area_square_ang	282.84
PM7_COSMO_Volue_cubic_ang	295.13
PM7_Electron_Affinity_ev	0.581
PM7_Ionization_Energy_ev	10.213
PM7_Energy_Gap_ev	9.632
PM7_Global_Hardness_ev	4.816
PM7_Global_Softness_ev	0.20764119601328904
PM7_Chemical_Potential_ev	-5.397
PM7_Electronigativity_ev	5.397
PM7_Back_Donation_Energy_ev	-1.204
PM7_Electrophilicity_ev	3.0240457848837208
OPENEYE_Name	ethyl 3-(4-sulfamoylphenyl)propanoate
SMILES	c1cc(ccc1CCC(=O)OCC)S(=O)(=O)N
Canonical_SMILES	CCOC(=O)CCc1ccc(cc1)S(=O)(=O)N
InChI	1/C11H15NO4S/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)17(12,14)15/h3-4,6-7H,2,5,8H2,1H3,(H2,12,14,15)/f/h12H2
InChI_3D	1S/C11H15NO4S/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)17(12,14)15/h3-4,6-7H,2,5,8H2,1H3,(H2,12,14,15)
AuxInfo	1/1/N:8,11,1,2,9,3,4,10,5,6,7,12,13,14,15,16,17/E:(3,4)(6,7)(14,15)/F:m/E:m/CRV:17.6/rA:32nCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s8;;d7;;;s7s11;s6s12d14d15;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;2.5981,-2.5,0;0,-1,0;0,-2,0;1.7321,-3,0;0,4.0104,0;-.866,-3.5,0;-1,3.0104,0;1,3.0104,0;.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,-2.933,0;2.3481,-2.067,0;3.0311,-2.25,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;1.4821,-2.567,0;1.9821,-3.433,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	DB08157
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08157.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08157.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08157.sdf