CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01651 (1893)

Formula C₁₀H₁₆O₈

MW 264.23

InChIKey ZDZVLEQWFATHTF-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.04

logP -1.7043

PSA 114.68

MR 54.4294

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.30049

PM7_Total_Energy_ev -3806.20841

PM7_Electronic_Energy_ev -25226.57571

PM7_Dipole_Debye 2.37379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.281

PM7_LUMO_Energy_ev 0.156

PM7_COSMO_Area_square_ang 256.57

PM7_COSMO_Volue_cubic_ang 290.35

PM7_Electron_Affinity_ev -0.156

PM7_Ionization_Energy_ev 10.281

PM7_Energy_Gap_ev 10.437

PM7_Global_Hardness_ev 5.2185

PM7_Global_Softness_ev 0.19162594615310913

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -1.304625

PM7_Electrophilicity_ev 2.4555817045127912

OPENEYE_Name (2~{R},4~{a}~{R},6~{R},7~{R},8~{R},8~{a}~{R})-7,8-dihydroxy-6-methoxy-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)OC)O)O)C)O

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

InChI 1/C10H16O8/c1-10(9(13)14)16-3-4-7(18-10)5(11)6(12)8(15-2)17-4/h4-8,11-12H,3H2,1-2H3,(H,13,14)/f/h13H

InChI_3D 1S/C10H16O8/c1-10(9(13)14)16-3-4-7(18-10)5(11)6(12)8(15-2)17-4/h4-8,11-12H,3H2,1-2H3,(H,13,14)/t4-,5-,6-,7+,8-,10-/m1/s1

AuxInfo 1/1/N:9,10,2,3,5,6,4,7,1,8,16,17,11,15,18,12,13,14/E:(13,14)/F:9,10,2,3,5,6,4,7,1,8,16,17,15,11,18,12,13,14/rA:34cCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s1;s8;;d1;s2s8;s3s7;s4s8;s1;s5;s6;s7s10;s2;s2;s3;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;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;.6842,-2.8855,0;-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;.3428,-1.9456,0;-2.2847,-1.8892,0;-2.9267,-1.889,0;-2.1691,-.7574,0;-1.3038,-.2506,0;-.5515,.888,0;.4925,-.0865,0;.4937,-.9187,0;-5.1086,-.8016,0;-5.2841,.1828,0;-5.6886,-.3972,0;1.1542,-2.7148,0;.2143,-3.0562,0;.855,-3.3554,0;-4.9774,1.5752,0;-1.3488,1.7386,0;1.0911,1.7312,0;

Duplicates DB01651

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01651.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01651.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01651.sdf

Formula	C₁₀H₁₆O₈
MW	264.23
InChIKey	ZDZVLEQWFATHTF-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.04
logP	-1.7043
PSA	114.68
MR	54.4294
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.30049
PM7_Total_Energy_ev	-3806.20841
PM7_Electronic_Energy_ev	-25226.57571
PM7_Dipole_Debye	2.37379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.281
PM7_LUMO_Energy_ev	0.156
PM7_COSMO_Area_square_ang	256.57
PM7_COSMO_Volue_cubic_ang	290.35
PM7_Electron_Affinity_ev	-0.156
PM7_Ionization_Energy_ev	10.281
PM7_Energy_Gap_ev	10.437
PM7_Global_Hardness_ev	5.2185
PM7_Global_Softness_ev	0.19162594615310913
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-1.304625
PM7_Electrophilicity_ev	2.4555817045127912
OPENEYE_Name	(2~{R},4~{a}~{R},6~{R},7~{R},8~{R},8~{a}~{R})-7,8-dihydroxy-6-methoxy-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)OC)O)O)C)O
Canonical_SMILES	CO[C@@H]1O[C@@H]2CO[C@@](O[C@@H]2[C@@H]([C@H]1O)O)(C)C(=O)O
InChI	1/C10H16O8/c1-10(9(13)14)16-3-4-7(18-10)5(11)6(12)8(15-2)17-4/h4-8,11-12H,3H2,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C10H16O8/c1-10(9(13)14)16-3-4-7(18-10)5(11)6(12)8(15-2)17-4/h4-8,11-12H,3H2,1-2H3,(H,13,14)/t4-,5-,6-,7+,8-,10-/m1/s1
AuxInfo	1/1/N:9,10,2,3,5,6,4,7,1,8,16,17,11,15,18,12,13,14/E:(13,14)/F:9,10,2,3,5,6,4,7,1,8,16,17,15,11,18,12,13,14/rA:34cCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s1;s8;;d1;s2s8;s3s7;s4s8;s1;s5;s6;s7s10;s2;s2;s3;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;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;.6842,-2.8855,0;-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;.3428,-1.9456,0;-2.2847,-1.8892,0;-2.9267,-1.889,0;-2.1691,-.7574,0;-1.3038,-.2506,0;-.5515,.888,0;.4925,-.0865,0;.4937,-.9187,0;-5.1086,-.8016,0;-5.2841,.1828,0;-5.6886,-.3972,0;1.1542,-2.7148,0;.2143,-3.0562,0;.855,-3.3554,0;-4.9774,1.5752,0;-1.3488,1.7386,0;1.0911,1.7312,0;
Duplicates	DB01651
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01651.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01651.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01651.sdf