CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08029 (7553)

Formula C₁₆H₁₈N₂O₅S

MW 350.39

InChIKey QQDWEVONJRXVDB-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 2.3137

PSA 115.32

MR 87.182

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.7871

PM7_Total_Energy_ev -4232.02424

PM7_Electronic_Energy_ev -30748.2785

PM7_Dipole_Debye 6.63784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 347.88

PM7_COSMO_Volue_cubic_ang 393.72

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -5.2045

PM7_Electronigativity_ev 5.2045

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 3.308515970440943

OPENEYE_Name 2-[2-hydroxyethyl-(4-phenylphenyl)sulfonyl-amino]ethanehydroxamic acid

SMILES c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N(CC(=O)NO)CCO

Canonical_SMILES OCCN(S(=O)(=O)c1ccc(cc1)c1ccccc1)CC(=O)NO

InChI 1/C16H18N2O5S/c19-11-10-18(12-16(20)17-21)24(22,23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,19,21H,10-12H2,(H,17,20)/f/h17H

InChI_3D 1S/C16H18N2O5S/c19-11-10-18(12-16(20)17-21)24(22,23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,19,21H,10-12H2,(H,17,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,15,16,14,10,11,12,13,17,18,22,19,23,20,21,24/E:(2,3)(4,5)(6,7)(8,9)(22,23)/F:m/E:m/CRV:24.6/rA:42cCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s13;;s15;s13;s14s15;d13;;;s16;s17;s12s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-1.7321,8.0208,0;-.866,7.5208,0;.866,7.5208,0;1.732,8.0208,0;-2.5981,7.5208,0;0,7.0208,0;-1.7321,9.0208,0;-1,6.0208,0;1,6.0208,0;2.5981,8.5208,0;-3.4641,8.0208,0;0,6.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.616,7.9538,0;-1.116,7.0878,0;1.116,7.0878,0;.616,7.9538,0;1.482,8.4538,0;1.982,7.5878,0;-2.5981,7.0208,0;2.5981,9.0208,0;-3.8971,7.7708,0;

Duplicates DB08029

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08029.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08029.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08029.sdf

Formula	C₁₆H₁₈N₂O₅S
MW	350.39
InChIKey	QQDWEVONJRXVDB-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	2.3137
PSA	115.32
MR	87.182
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.7871
PM7_Total_Energy_ev	-4232.02424
PM7_Electronic_Energy_ev	-30748.2785
PM7_Dipole_Debye	6.63784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	347.88
PM7_COSMO_Volue_cubic_ang	393.72
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-5.2045
PM7_Electronigativity_ev	5.2045
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	3.308515970440943
OPENEYE_Name	2-[2-hydroxyethyl-(4-phenylphenyl)sulfonyl-amino]ethanehydroxamic acid
SMILES	c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N(CC(=O)NO)CCO
Canonical_SMILES	OCCN(S(=O)(=O)c1ccc(cc1)c1ccccc1)CC(=O)NO
InChI	1/C16H18N2O5S/c19-11-10-18(12-16(20)17-21)24(22,23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,19,21H,10-12H2,(H,17,20)/f/h17H
InChI_3D	1S/C16H18N2O5S/c19-11-10-18(12-16(20)17-21)24(22,23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,19,21H,10-12H2,(H,17,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,15,16,14,10,11,12,13,17,18,22,19,23,20,21,24/E:(2,3)(4,5)(6,7)(8,9)(22,23)/F:m/E:m/CRV:24.6/rA:42cCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s13;;s15;s13;s14s15;d13;;;s16;s17;s12s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-1.7321,8.0208,0;-.866,7.5208,0;.866,7.5208,0;1.732,8.0208,0;-2.5981,7.5208,0;0,7.0208,0;-1.7321,9.0208,0;-1,6.0208,0;1,6.0208,0;2.5981,8.5208,0;-3.4641,8.0208,0;0,6.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.616,7.9538,0;-1.116,7.0878,0;1.116,7.0878,0;.616,7.9538,0;1.482,8.4538,0;1.982,7.5878,0;-2.5981,7.0208,0;2.5981,9.0208,0;-3.8971,7.7708,0;
Duplicates	DB08029
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08029.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08029.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08029.sdf