CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03603 (3885)

Formula C₆H₁₀O₈

MW 210.14

InChIKey DSLZVSRJTYRBFB-KZZMUEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -2.86

logP -3.4008

PSA 155.52

MR 39.1468

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.99016

PM7_Total_Energy_ev -3234.96774

PM7_Electronic_Energy_ev -16990.19798

PM7_Dipole_Debye 0.88172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.123

PM7_LUMO_Energy_ev -0.092

PM7_COSMO_Area_square_ang 207.76

PM7_COSMO_Volue_cubic_ang 218.89

PM7_Electron_Affinity_ev 0.092

PM7_Ionization_Energy_ev 11.123

PM7_Energy_Gap_ev 11.031

PM7_Global_Hardness_ev 5.5155

PM7_Global_Softness_ev 0.18130722509291997

PM7_Chemical_Potential_ev -5.6075

PM7_Electronigativity_ev 5.6075

PM7_Back_Donation_Energy_ev -1.378875

PM7_Electrophilicity_ev 2.850517292176593

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R})-2,3,4,5-tetrahydroxyhexanedioic acid

SMILES C(=O)(C(C(C(C(C(=O)O)O)O)O)O)O

Canonical_SMILES O[C@H]([C@H](C(=O)O)O)[C@@H]([C@@H](C(=O)O)O)O

InChI 1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1

AuxInfo 1/1/N:5,6,3,4,1,2,13,14,11,12,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/F:5,6,3,4,1,2,13,14,11,12,9,7,10,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/rA:24cCCCCCCOOOOOOOOHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;d2;s1;s2;s3;s4;s5;s6;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-3.5,-4.3301,0;-.5,.866,0;-2,-5.1962,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-.25,1.299,0;-2.25,-5.6292,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;

Duplicates DB03603

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03603.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03603.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03603.sdf

Formula	C₆H₁₀O₈
MW	210.14
InChIKey	DSLZVSRJTYRBFB-KZZMUEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-2.86
logP	-3.4008
PSA	155.52
MR	39.1468
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.99016
PM7_Total_Energy_ev	-3234.96774
PM7_Electronic_Energy_ev	-16990.19798
PM7_Dipole_Debye	0.88172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.123
PM7_LUMO_Energy_ev	-0.092
PM7_COSMO_Area_square_ang	207.76
PM7_COSMO_Volue_cubic_ang	218.89
PM7_Electron_Affinity_ev	0.092
PM7_Ionization_Energy_ev	11.123
PM7_Energy_Gap_ev	11.031
PM7_Global_Hardness_ev	5.5155
PM7_Global_Softness_ev	0.18130722509291997
PM7_Chemical_Potential_ev	-5.6075
PM7_Electronigativity_ev	5.6075
PM7_Back_Donation_Energy_ev	-1.378875
PM7_Electrophilicity_ev	2.850517292176593
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R})-2,3,4,5-tetrahydroxyhexanedioic acid
SMILES	C(=O)(C(C(C(C(C(=O)O)O)O)O)O)O
Canonical_SMILES	O[C@H]([C@H](C(=O)O)O)[C@@H]([C@@H](C(=O)O)O)O
InChI	1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
AuxInfo	1/1/N:5,6,3,4,1,2,13,14,11,12,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/F:5,6,3,4,1,2,13,14,11,12,9,7,10,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/rA:24cCCCCCCOOOOOOOOHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;d2;s1;s2;s3;s4;s5;s6;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-3.5,-4.3301,0;-.5,.866,0;-2,-5.1962,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-.25,1.299,0;-2.25,-5.6292,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;
Duplicates	DB03603
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03603.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03603.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03603.sdf