CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02492_s0_p0_t1 (2766)

Formula C₉H₁₉NO₉S

MW 317.31

InChIKey GQJNTGWORHHLED-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -5.88

logP -2.8412

PSA 177.57

MR 68.4665

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.63376

PM7_Total_Energy_ev -4381.93521

PM7_Electronic_Energy_ev -31217.77986

PM7_Dipole_Debye 15.67575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.827

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 280.47

PM7_COSMO_Volue_cubic_ang 333.42

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 9.827

PM7_Energy_Gap_ev 9.551

PM7_Global_Hardness_ev 4.7755

PM7_Global_Softness_ev 0.20940215684221547

PM7_Chemical_Potential_ev -5.0515

PM7_Electronigativity_ev 5.0515

PM7_Back_Donation_Energy_ev -1.193875

PM7_Electrophilicity_ev 2.6717257093498064

OPENEYE_Name [(1~{R},2~{R})-3-[(1~{S},2~{R},3~{R},4~{R})-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-hydroxy-1-(hydroxymethyl)propyl] sulfate

SMILES C1C(C(C([NH+]1CC(C(CO)OS(=O)(=O)[O-])O)CO)O)O

Canonical_SMILES OC[C@H]([C@@H](C[N@@H+]1C[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)/f/h10H

InChI_3D 1S/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/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:39cCCCCCCCCCN+O-OOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s6;s7s8;s1s4s6;;;;s2;s3;s5;s7;s8;s9;s11d12d13s19;s1;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s14;s15;s16;s17;s18;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;-.673,2.8406,0;-2.6852,5.0656,0;-1.3437,3.5823,0;-2.0145,4.3239,0;.5008,1.5426,0;.2106,6.3362,0;.1396,4.9237,0;-1.2018,6.4071,0;.1814,-1.7406,0;2.7127,-.3666,0;2.6908,3.3319,0;-3.356,5.8073,0;-2.0854,2.9115,0;-1.2728,4.9947,0;-.5311,5.6654,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.0561,4.7303,0;-2.3144,5.401,0;-.9729,3.9176,0;-2.3853,3.9886,0;.835,1.9145,0;-.2234,-2.0341,0;2.8664,-.8424,0;2.4413,3.7652,0;-3.8448,5.7023,0;-1.9804,2.4227,0;

Duplicates DB02492_s0_p0_t1;DB02492_s0_p7_t0;DB02492_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02492_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02492_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02492_s0_p0_t1.sdf

Formula	C₉H₁₉NO₉S
MW	317.31
InChIKey	GQJNTGWORHHLED-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-5.88
logP	-2.8412
PSA	177.57
MR	68.4665
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.63376
PM7_Total_Energy_ev	-4381.93521
PM7_Electronic_Energy_ev	-31217.77986
PM7_Dipole_Debye	15.67575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.827
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	280.47
PM7_COSMO_Volue_cubic_ang	333.42
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	9.827
PM7_Energy_Gap_ev	9.551
PM7_Global_Hardness_ev	4.7755
PM7_Global_Softness_ev	0.20940215684221547
PM7_Chemical_Potential_ev	-5.0515
PM7_Electronigativity_ev	5.0515
PM7_Back_Donation_Energy_ev	-1.193875
PM7_Electrophilicity_ev	2.6717257093498064
OPENEYE_Name	[(1~{R},2~{R})-3-[(1~{S},2~{R},3~{R},4~{R})-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-hydroxy-1-(hydroxymethyl)propyl] sulfate
SMILES	C1C(C(C([NH+]1CC(C(CO)OS(=O)(=O)[O-])O)CO)O)O
Canonical_SMILES	OC[C@H]([C@@H](C[N@@H+]1C[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)/f/h10H
InChI_3D	1S/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/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:39cCCCCCCCCCN+O-OOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s6;s7s8;s1s4s6;;;;s2;s3;s5;s7;s8;s9;s11d12d13s19;s1;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s14;s15;s16;s17;s18;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;-.673,2.8406,0;-2.6852,5.0656,0;-1.3437,3.5823,0;-2.0145,4.3239,0;.5008,1.5426,0;.2106,6.3362,0;.1396,4.9237,0;-1.2018,6.4071,0;.1814,-1.7406,0;2.7127,-.3666,0;2.6908,3.3319,0;-3.356,5.8073,0;-2.0854,2.9115,0;-1.2728,4.9947,0;-.5311,5.6654,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.0561,4.7303,0;-2.3144,5.401,0;-.9729,3.9176,0;-2.3853,3.9886,0;.835,1.9145,0;-.2234,-2.0341,0;2.8664,-.8424,0;2.4413,3.7652,0;-3.8448,5.7023,0;-1.9804,2.4227,0;
Duplicates	DB02492_s0_p0_t1;DB02492_s0_p7_t0;DB02492_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02492_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02492_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02492_s0_p0_t1.sdf