CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04386 (4699)

Formula C₉H₁₄O₈

MW 250.2

InChIKey QVVFNJUJKXWFAU-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.78

logP -2.3584

PSA 125.68

MR 49.6992

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -331.31414

PM7_Total_Energy_ev -3656.69902

PM7_Electronic_Energy_ev -23210.07354

PM7_Dipole_Debye 2.8063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.51

PM7_LUMO_Energy_ev 0.106

PM7_COSMO_Area_square_ang 235.96

PM7_COSMO_Volue_cubic_ang 266.81

PM7_Electron_Affinity_ev -0.106

PM7_Ionization_Energy_ev 10.51

PM7_Energy_Gap_ev 10.616

PM7_Global_Hardness_ev 5.308

PM7_Global_Softness_ev 0.18839487565938207

PM7_Chemical_Potential_ev -5.202

PM7_Electronigativity_ev 5.202

PM7_Back_Donation_Energy_ev -1.327

PM7_Electrophilicity_ev 2.5490584024114544

OPENEYE_Name (2~{R},4~{a}~{R},6~{R},7~{R},8~{R},8~{a}~{R})-6,7,8-trihydroxy-2-methyl-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

SMILES C(=O)(C1(OCC2C(O1)C(C(C(O2)O)O)O)C)O

Canonical_SMILES O[C@@H]1O[C@@H]2CO[C@@](O[C@@H]2[C@@H]([C@H]1O)O)(C)C(=O)O

InChI 1/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7-,9-/m1/s1

AuxInfo 1/1/N:9,2,3,5,6,4,7,1,8,15,16,17,10,14,11,12,13/E:(13,14)/F:9,2,3,5,6,4,7,1,8,15,16,17,14,10,11,12,13/rA:31cCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s1;s8;d1;s2s8;s3s7;s4s8;s1;s5;s6;s7;s2;s2;s3;s4;s5;s6;s7;s9;s9;s9;s14;s15;s16;s17;/rC:-3.8191,.9362,0;-2.6056,-1.5057,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;-.8723,.5045,0;;.0013,-1.0057,0;-3.4735,-.0022,0;-5.1963,-.3094,0;-3.1793,1.7047,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-2.6056,.5056,0;-4.8046,1.106,0;-1.518,1.2681,0;.5987,1.6444,0;1.7246,-.7012,0;-2.2847,-1.8892,0;-2.9267,-1.889,0;-2.1691,-.7574,0;-1.3038,-.2506,0;-.5515,.888,0;.4925,-.0865,0;.172,-1.4756,0;-5.1086,-.8016,0;-5.2841,.1828,0;-5.6886,-.3972,0;-4.9774,1.5752,0;-1.3488,1.7386,0;1.0911,1.7312,0;2.0461,-1.0841,0;

Duplicates DB04386;DB04597

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04386.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04386.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04386.sdf

Formula	C₉H₁₄O₈
MW	250.2
InChIKey	QVVFNJUJKXWFAU-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.78
logP	-2.3584
PSA	125.68
MR	49.6992
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-331.31414
PM7_Total_Energy_ev	-3656.69902
PM7_Electronic_Energy_ev	-23210.07354
PM7_Dipole_Debye	2.8063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.51
PM7_LUMO_Energy_ev	0.106
PM7_COSMO_Area_square_ang	235.96
PM7_COSMO_Volue_cubic_ang	266.81
PM7_Electron_Affinity_ev	-0.106
PM7_Ionization_Energy_ev	10.51
PM7_Energy_Gap_ev	10.616
PM7_Global_Hardness_ev	5.308
PM7_Global_Softness_ev	0.18839487565938207
PM7_Chemical_Potential_ev	-5.202
PM7_Electronigativity_ev	5.202
PM7_Back_Donation_Energy_ev	-1.327
PM7_Electrophilicity_ev	2.5490584024114544
OPENEYE_Name	(2~{R},4~{a}~{R},6~{R},7~{R},8~{R},8~{a}~{R})-6,7,8-trihydroxy-2-methyl-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
SMILES	C(=O)(C1(OCC2C(O1)C(C(C(O2)O)O)O)C)O
Canonical_SMILES	O[C@@H]1O[C@@H]2CO[C@@](O[C@@H]2[C@@H]([C@H]1O)O)(C)C(=O)O
InChI	1/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7-,9-/m1/s1
AuxInfo	1/1/N:9,2,3,5,6,4,7,1,8,15,16,17,10,14,11,12,13/E:(13,14)/F:9,2,3,5,6,4,7,1,8,15,16,17,14,10,11,12,13/rA:31cCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s1;s8;d1;s2s8;s3s7;s4s8;s1;s5;s6;s7;s2;s2;s3;s4;s5;s6;s7;s9;s9;s9;s14;s15;s16;s17;/rC:-3.8191,.9362,0;-2.6056,-1.5057,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;-.8723,.5045,0;;.0013,-1.0057,0;-3.4735,-.0022,0;-5.1963,-.3094,0;-3.1793,1.7047,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-2.6056,.5056,0;-4.8046,1.106,0;-1.518,1.2681,0;.5987,1.6444,0;1.7246,-.7012,0;-2.2847,-1.8892,0;-2.9267,-1.889,0;-2.1691,-.7574,0;-1.3038,-.2506,0;-.5515,.888,0;.4925,-.0865,0;.172,-1.4756,0;-5.1086,-.8016,0;-5.2841,.1828,0;-5.6886,-.3972,0;-4.9774,1.5752,0;-1.3488,1.7386,0;1.0911,1.7312,0;2.0461,-1.0841,0;
Duplicates	DB04386;DB04597
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04386.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04386.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04386.sdf