CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08271 (7848)

Formula C₁₃H₂₀N₂O₅S

MW 316.37

InChIKey JIRXORZYIXSWOB-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 2.319

PSA 104.32

MR 76.6902

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.46428

PM7_Total_Energy_ev -3890.66122

PM7_Electronic_Energy_ev -27963.03439

PM7_Dipole_Debye 8.88187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.585

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 317.24

PM7_COSMO_Volue_cubic_ang 372.61

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 9.585

PM7_Energy_Gap_ev 9.031

PM7_Global_Hardness_ev 4.5155

PM7_Global_Softness_ev 0.22145941756173182

PM7_Chemical_Potential_ev -5.0695

PM7_Electronigativity_ev 5.0695

PM7_Back_Donation_Energy_ev -1.128875

PM7_Electrophilicity_ev 2.845734719300188

OPENEYE_Name 2-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]ethanehydroxamic acid

SMILES c1cc(ccc1OC)S(=O)(=O)N(CC(=O)NO)CC(C)C

Canonical_SMILES ONC(=O)CN(S(=O)(=O)c1ccc(cc1)OC)CC(C)C

InChI 1/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16)/f/h14H

InChI_3D 1S/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16)

AuxInfo 1/1/N:8,9,10,1,2,3,4,12,11,13,5,6,7,14,15,16,19,17,18,20,21/E:(1,2)(4,5)(6,7)(18,19)/F:m/E:m/CRV:21.6/rA:41cCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7;;s8s9s12;s7;s11s12;d7;;;s14;s5s10;s6s15d17d18;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,5.0104,0;2.2321,4.1444,0;2.5981,5.5104,0;.866,-1.5,0;-.866,4.5104,0;.866,4.5104,0;1.7321,5.0104,0;-2.5981,4.5104,0;0,4.0104,0;-1.7321,6.0104,0;-1,3.0104,0;1,3.0104,0;-3.4641,5.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.799,3.8944,0;2.6651,4.3944,0;2.4821,3.7114,0;2.8481,5.0774,0;2.3481,5.9434,0;3.0311,5.7604,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-.616,4.9434,0;-1.116,4.0774,0;.616,4.9434,0;1.116,4.0774,0;1.4821,5.4434,0;-2.5981,4.0104,0;-3.8971,4.7604,0;

Duplicates DB08271

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08271.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08271.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08271.sdf

Formula	C₁₃H₂₀N₂O₅S
MW	316.37
InChIKey	JIRXORZYIXSWOB-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	2.319
PSA	104.32
MR	76.6902
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.46428
PM7_Total_Energy_ev	-3890.66122
PM7_Electronic_Energy_ev	-27963.03439
PM7_Dipole_Debye	8.88187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.585
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	317.24
PM7_COSMO_Volue_cubic_ang	372.61
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	9.585
PM7_Energy_Gap_ev	9.031
PM7_Global_Hardness_ev	4.5155
PM7_Global_Softness_ev	0.22145941756173182
PM7_Chemical_Potential_ev	-5.0695
PM7_Electronigativity_ev	5.0695
PM7_Back_Donation_Energy_ev	-1.128875
PM7_Electrophilicity_ev	2.845734719300188
OPENEYE_Name	2-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]ethanehydroxamic acid
SMILES	c1cc(ccc1OC)S(=O)(=O)N(CC(=O)NO)CC(C)C
Canonical_SMILES	ONC(=O)CN(S(=O)(=O)c1ccc(cc1)OC)CC(C)C
InChI	1/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16)/f/h14H
InChI_3D	1S/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16)
AuxInfo	1/1/N:8,9,10,1,2,3,4,12,11,13,5,6,7,14,15,16,19,17,18,20,21/E:(1,2)(4,5)(6,7)(18,19)/F:m/E:m/CRV:21.6/rA:41cCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7;;s8s9s12;s7;s11s12;d7;;;s14;s5s10;s6s15d17d18;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,5.0104,0;2.2321,4.1444,0;2.5981,5.5104,0;.866,-1.5,0;-.866,4.5104,0;.866,4.5104,0;1.7321,5.0104,0;-2.5981,4.5104,0;0,4.0104,0;-1.7321,6.0104,0;-1,3.0104,0;1,3.0104,0;-3.4641,5.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.799,3.8944,0;2.6651,4.3944,0;2.4821,3.7114,0;2.8481,5.0774,0;2.3481,5.9434,0;3.0311,5.7604,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-.616,4.9434,0;-1.116,4.0774,0;.616,4.9434,0;1.116,4.0774,0;1.4821,5.4434,0;-2.5981,4.0104,0;-3.8971,4.7604,0;
Duplicates	DB08271
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08271.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08271.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08271.sdf