CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04659 (4975)

Formula C₁₅H₂₁NO₈S₂

MW 407.45

InChIKey LZDZCEOFJWRJIA-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 0.6395

PSA 190.56

MR 95.294

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.99215

PM7_Total_Energy_ev -5026.57968

PM7_Electronic_Energy_ev -39264.4935

PM7_Dipole_Debye 9.36741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.263

PM7_LUMO_Energy_ev -0.997

PM7_COSMO_Area_square_ang 365.97

PM7_COSMO_Volue_cubic_ang 441.08

PM7_Electron_Affinity_ev 0.997

PM7_Ionization_Energy_ev 9.263

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -5.13

PM7_Electronigativity_ev 5.13

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 3.183752721993709

OPENEYE_Name [(1~{R},2~{R},3~{S},4~{R},5~{R})-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] (1~{Z})-2-phenyl-~{N}-sulfooxy-ethanimidothioate

SMILES c1ccc(cc1)CC(=NOS(=O)(=O)O)SC2CC(C(C(C2O)O)O)CO

Canonical_SMILES OC[C@H]1C[C@@H](S/C(=NOS(=O)(=O)O)/Cc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C15H21NO8S2/c17-8-10-7-11(14(19)15(20)13(10)18)25-12(16-24-26(21,22)23)6-9-4-2-1-3-5-9/h1-5,10-11,13-15,17-20H,6-8H2,(H,21,22,23)/f/h21H

InChI_3D 1S/C15H21NO8S2/c17-8-10-7-11(14(19)15(20)13(10)18)25-12(16-24-26(21,22)23)6-9-4-2-1-3-5-9/h1-5,10-11,13-15,17-20H,6-8H2,(H,21,22,23)/b16-12-/t10-,11-,13-,14+,15+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,14,8,15,6,9,13,7,10,12,11,16,22,19,21,20,17,18,23,24,25,26/E:(2,3)(4,5)(21,22,23)/F:1,2,3,4,5,14,8,15,6,9,13,7,10,12,11,16,22,19,21,20,23,17,18,24,25,26/E:(2,3)(4,5)(22,23)/CRV:26.6/rA:47cCCCCCCCCCCCCCCCNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;s10;s11;s8s12;s6s7;s9;w7;;;s10;s11;s12;s15;;s16;s7s13;d17d18s23s24;s1;s2;s3;s4;s5;s8;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s19;s20;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-1.8566,6.0898,0;-2.5042,6.8585,0;-2.1613,7.7979,0;-1.1773,7.9764,0;-.5297,7.2076,0;-.866,6.2604,0;0,3.0104,0;-4.0198,7.7335,0;.866,4.5104,0;3.0981,3.6444,0;2.0981,5.3764,0;-2.1664,9.5479,0;.3356,8.8558,0;.991,6.3416,0;-4.8858,8.2334,0;3.4641,5.0104,0;1.7321,4.0104,0;-.866,4.5104,0;2.5981,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2896,5.8398,0;-1.6865,5.6196,0;-2.8252,6.4752,0;-2.6538,7.8842,0;-1.3502,8.4455,0;-.2098,7.5919,0;-.3733,6.1755,0;-.5,3.0104,0;.5,3.0104,0;-3.7698,8.1665,0;-4.2698,7.3004,0;-2.6002,9.7966,0;.3342,9.3558,0;1.4225,6.5941,0;-4.8859,8.7334,0;3.8971,4.7604,0;

Duplicates DB04659

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04659.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04659.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04659.sdf

Formula	C₁₅H₂₁NO₈S₂
MW	407.45
InChIKey	LZDZCEOFJWRJIA-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	0.6395
PSA	190.56
MR	95.294
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.99215
PM7_Total_Energy_ev	-5026.57968
PM7_Electronic_Energy_ev	-39264.4935
PM7_Dipole_Debye	9.36741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.263
PM7_LUMO_Energy_ev	-0.997
PM7_COSMO_Area_square_ang	365.97
PM7_COSMO_Volue_cubic_ang	441.08
PM7_Electron_Affinity_ev	0.997
PM7_Ionization_Energy_ev	9.263
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-5.13
PM7_Electronigativity_ev	5.13
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	3.183752721993709
OPENEYE_Name	[(1~{R},2~{R},3~{S},4~{R},5~{R})-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] (1~{Z})-2-phenyl-~{N}-sulfooxy-ethanimidothioate
SMILES	c1ccc(cc1)CC(=NOS(=O)(=O)O)SC2CC(C(C(C2O)O)O)CO
Canonical_SMILES	OC[C@H]1C[C@@H](S/C(=NOS(=O)(=O)O)/Cc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C15H21NO8S2/c17-8-10-7-11(14(19)15(20)13(10)18)25-12(16-24-26(21,22)23)6-9-4-2-1-3-5-9/h1-5,10-11,13-15,17-20H,6-8H2,(H,21,22,23)/f/h21H
InChI_3D	1S/C15H21NO8S2/c17-8-10-7-11(14(19)15(20)13(10)18)25-12(16-24-26(21,22)23)6-9-4-2-1-3-5-9/h1-5,10-11,13-15,17-20H,6-8H2,(H,21,22,23)/b16-12-/t10-,11-,13-,14+,15+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,14,8,15,6,9,13,7,10,12,11,16,22,19,21,20,17,18,23,24,25,26/E:(2,3)(4,5)(21,22,23)/F:1,2,3,4,5,14,8,15,6,9,13,7,10,12,11,16,22,19,21,20,23,17,18,24,25,26/E:(2,3)(4,5)(22,23)/CRV:26.6/rA:47cCCCCCCCCCCCCCCCNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;s10;s11;s8s12;s6s7;s9;w7;;;s10;s11;s12;s15;;s16;s7s13;d17d18s23s24;s1;s2;s3;s4;s5;s8;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s19;s20;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-1.8566,6.0898,0;-2.5042,6.8585,0;-2.1613,7.7979,0;-1.1773,7.9764,0;-.5297,7.2076,0;-.866,6.2604,0;0,3.0104,0;-4.0198,7.7335,0;.866,4.5104,0;3.0981,3.6444,0;2.0981,5.3764,0;-2.1664,9.5479,0;.3356,8.8558,0;.991,6.3416,0;-4.8858,8.2334,0;3.4641,5.0104,0;1.7321,4.0104,0;-.866,4.5104,0;2.5981,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2896,5.8398,0;-1.6865,5.6196,0;-2.8252,6.4752,0;-2.6538,7.8842,0;-1.3502,8.4455,0;-.2098,7.5919,0;-.3733,6.1755,0;-.5,3.0104,0;.5,3.0104,0;-3.7698,8.1665,0;-4.2698,7.3004,0;-2.6002,9.7966,0;.3342,9.3558,0;1.4225,6.5941,0;-4.8859,8.7334,0;3.8971,4.7604,0;
Duplicates	DB04659
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04659.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04659.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04659.sdf