CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02492_s0_p0_t0 (2765)

Formula C₉H₁₈NO₉S

MW 316.3

InChIKey GQJNTGWORHHLED-MJJKDEFGNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -9.1

logP -2.8004

PSA 199.61

MR 71.3884

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -434.54124

PM7_Total_Energy_ev -4371.48066

PM7_Electronic_Energy_ev -29817.97551

PM7_Dipole_Debye 9.57363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.421

PM7_LUMO_Energy_ev 4.25

PM7_COSMO_Area_square_ang 290.37

PM7_COSMO_Volue_cubic_ang 334.54

PM7_Electron_Affinity_ev -4.25

PM7_Ionization_Energy_ev 6.421

PM7_Energy_Gap_ev 10.671

PM7_Global_Hardness_ev 5.3355

PM7_Global_Softness_ev 0.187423859057258

PM7_Chemical_Potential_ev -1.0855

PM7_Electronigativity_ev 1.0855

PM7_Back_Donation_Energy_ev -1.333875

PM7_Electrophilicity_ev 0.1104217271108612

OPENEYE_Name (1~{S},2~{R},3~{R},4~{R})-1-[(2~{R},3~{R})-2,4-dihydroxy-3-sulfonatooxy-butyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol

SMILES C1C(C(C(N1CC(C(CO)O[S+2]([O-])([O-])[O-])O)CO)O)O

Canonical_SMILES OC[C@H]([C@@H](CN1C[C@H]([C@@H]([C@H]1CO)O)O)O)OS(O)(O)O

InChI 1/C9H19NO9S/c11-3-5-9(15)7(14)2-10(5)1-6(13)8(4-12)19-20(16,17)18/h5-9,11-15H,1-4H2,(H,16,17,18)/p-1/fC9H18NO9S/q-1

InChI_3D 1S/C9H21NO9S/c11-3-5-9(15)7(14)2-10(5)1-6(13)8(4-12)19-20(16,17)18/h5-9,11-18H,1-4H2/t5-,6-,7-,8-,9-/m1/s1

AuxInfo 1/1/N:6,1,5,7,4,8,2,9,3,10,16,17,18,14,15,11,12,13,19,20/E:(16,17,18)/F:m/E:m/CRV:20.6/rA:38cCCCCCCCCCNO-O-O-OOOOOOS+2HHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s6;s7s8;s1s4s6;;;;s2;s3;s5;s7;s8;s9;s11s12s13s19;s1;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s14;s15;s16;s17;s18;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;1.8142,1.8173,0;.4981,3.2926,0;.4935,6.2926,0;.4966,4.2926,0;.4951,5.2926,0;.5008,1.5426,0;-2.5049,5.288,0;-1.5034,4.2895,0;-1.5065,6.2895,0;.1814,-1.7406,0;2.7127,-.3666,0;2.3151,2.6828,0;.492,7.2926,0;1.4966,4.2941,0;-.5049,5.2911,0;-1.5049,5.2895,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.247,1.5668,0;1.3815,2.0678,0;.9981,3.2934,0;-.0019,3.2918,0;.9935,6.2934,0;-.0065,6.2918,0;-.0034,4.2918,0;.9951,5.2934,0;-.2234,-2.0341,0;2.8664,-.8424,0;2.8151,2.6823,0;.9246,7.5433,0;1.7459,4.7275,0;

Duplicates DB02492_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02492_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02492_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02492_s0_p0_t0.sdf

Formula	C₉H₁₈NO₉S
MW	316.3
InChIKey	GQJNTGWORHHLED-MJJKDEFGNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-9.1
logP	-2.8004
PSA	199.61
MR	71.3884
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-434.54124
PM7_Total_Energy_ev	-4371.48066
PM7_Electronic_Energy_ev	-29817.97551
PM7_Dipole_Debye	9.57363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.421
PM7_LUMO_Energy_ev	4.25
PM7_COSMO_Area_square_ang	290.37
PM7_COSMO_Volue_cubic_ang	334.54
PM7_Electron_Affinity_ev	-4.25
PM7_Ionization_Energy_ev	6.421
PM7_Energy_Gap_ev	10.671
PM7_Global_Hardness_ev	5.3355
PM7_Global_Softness_ev	0.187423859057258
PM7_Chemical_Potential_ev	-1.0855
PM7_Electronigativity_ev	1.0855
PM7_Back_Donation_Energy_ev	-1.333875
PM7_Electrophilicity_ev	0.1104217271108612
OPENEYE_Name	(1~{S},2~{R},3~{R},4~{R})-1-[(2~{R},3~{R})-2,4-dihydroxy-3-sulfonatooxy-butyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILES	C1C(C(C(N1CC(C(CO)O[S+2]([O-])([O-])[O-])O)CO)O)O
Canonical_SMILES	OC[C@H]([C@@H](CN1C[C@H]([C@@H]([C@H]1CO)O)O)O)OS(O)(O)O
InChI	1/C9H19NO9S/c11-3-5-9(15)7(14)2-10(5)1-6(13)8(4-12)19-20(16,17)18/h5-9,11-15H,1-4H2,(H,16,17,18)/p-1/fC9H18NO9S/q-1
InChI_3D	1S/C9H21NO9S/c11-3-5-9(15)7(14)2-10(5)1-6(13)8(4-12)19-20(16,17)18/h5-9,11-18H,1-4H2/t5-,6-,7-,8-,9-/m1/s1
AuxInfo	1/1/N:6,1,5,7,4,8,2,9,3,10,16,17,18,14,15,11,12,13,19,20/E:(16,17,18)/F:m/E:m/CRV:20.6/rA:38cCCCCCCCCCNO-O-O-OOOOOOS+2HHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s6;s7s8;s1s4s6;;;;s2;s3;s5;s7;s8;s9;s11s12s13s19;s1;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s14;s15;s16;s17;s18;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;1.8142,1.8173,0;.4981,3.2926,0;.4935,6.2926,0;.4966,4.2926,0;.4951,5.2926,0;.5008,1.5426,0;-2.5049,5.288,0;-1.5034,4.2895,0;-1.5065,6.2895,0;.1814,-1.7406,0;2.7127,-.3666,0;2.3151,2.6828,0;.492,7.2926,0;1.4966,4.2941,0;-.5049,5.2911,0;-1.5049,5.2895,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.247,1.5668,0;1.3815,2.0678,0;.9981,3.2934,0;-.0019,3.2918,0;.9935,6.2934,0;-.0065,6.2918,0;-.0034,4.2918,0;.9951,5.2934,0;-.2234,-2.0341,0;2.8664,-.8424,0;2.8151,2.6823,0;.9246,7.5433,0;1.7459,4.7275,0;
Duplicates	DB02492_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02492_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02492_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02492_s0_p0_t0.sdf