CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187910 (102286)

Formula C₈H₁₆O₆

MW 208.21

InChIKey RBAXYQNPTNUFEZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.56

logP -2.1772

PSA 99.38

MR 45.2732

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.7823

PM7_Total_Energy_ev -2970.2801

PM7_Electronic_Energy_ev -17409.50372

PM7_Dipole_Debye 3.28427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.399

PM7_LUMO_Energy_ev 1.289

PM7_COSMO_Area_square_ang 229.87

PM7_COSMO_Volue_cubic_ang 241.73

PM7_Electron_Affinity_ev -1.289

PM7_Ionization_Energy_ev 10.399

PM7_Energy_Gap_ev 11.688

PM7_Global_Hardness_ev 5.844

PM7_Global_Softness_ev 0.17111567419575632

PM7_Chemical_Potential_ev -4.555

PM7_Electronigativity_ev 4.555

PM7_Back_Donation_Energy_ev -1.461

PM7_Electrophilicity_ev 1.7751561430527036

OPENEYE_Name (2~{S},3~{R},4~{R},5~{R})-2-[(1~{R})-1,2-dihydroxyethyl]-5-ethoxy-tetrahydrofuran-3,4-diol

SMILES C1(C(C(OC1C(CO)O)OCC)O)O

Canonical_SMILES CCO[C@@H]1O[C@H]([C@@H]([C@H]1O)O)[C@@H](CO)O

InChI 1/C8H16O6/c1-2-13-8-6(12)5(11)7(14-8)4(10)3-9/h4-12H,2-3H2,1H3

InChI_3D 1S/C8H16O6/c1-2-13-8-6(12)5(11)7(14-8)4(10)3-9/h4-12H,2-3H2,1H3/t4-,5-,6-,7+,8-/m1/s1

AuxInfo 1/0/N:5,6,7,8,1,2,3,4,12,13,10,11,14,9/rA:30cCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;;s3s7;s3s4;s1;s2;s7;s8;s4s6;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s10;s11;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.8161,3.5483,0;2.3151,2.6828,0;-2.8194,-.1652,0;-1.9056,.241,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-3.7332,-.5714,0;-2.3118,1.1548,0;1.8142,1.8173,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;2.3833,3.7987,0;3.0665,3.981,0;3.2488,3.2978,0;1.8824,2.9332,0;2.7479,2.4323,0;-3.0225,.2917,0;-2.6163,-.6221,0;-1.7025,-.2159,0;-.2234,-2.0341,0;2.8664,-.8424,0;-4.1375,-.2773,0;-2.0177,1.5591,0;

Duplicates ChEBI187910

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187910.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187910.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187910.sdf

Formula	C₈H₁₆O₆
MW	208.21
InChIKey	RBAXYQNPTNUFEZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.56
logP	-2.1772
PSA	99.38
MR	45.2732
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.7823
PM7_Total_Energy_ev	-2970.2801
PM7_Electronic_Energy_ev	-17409.50372
PM7_Dipole_Debye	3.28427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.399
PM7_LUMO_Energy_ev	1.289
PM7_COSMO_Area_square_ang	229.87
PM7_COSMO_Volue_cubic_ang	241.73
PM7_Electron_Affinity_ev	-1.289
PM7_Ionization_Energy_ev	10.399
PM7_Energy_Gap_ev	11.688
PM7_Global_Hardness_ev	5.844
PM7_Global_Softness_ev	0.17111567419575632
PM7_Chemical_Potential_ev	-4.555
PM7_Electronigativity_ev	4.555
PM7_Back_Donation_Energy_ev	-1.461
PM7_Electrophilicity_ev	1.7751561430527036
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{R})-2-[(1~{R})-1,2-dihydroxyethyl]-5-ethoxy-tetrahydrofuran-3,4-diol
SMILES	C1(C(C(OC1C(CO)O)OCC)O)O
Canonical_SMILES	CCO[C@@H]1O[C@H]([C@@H]([C@H]1O)O)[C@@H](CO)O
InChI	1/C8H16O6/c1-2-13-8-6(12)5(11)7(14-8)4(10)3-9/h4-12H,2-3H2,1H3
InChI_3D	1S/C8H16O6/c1-2-13-8-6(12)5(11)7(14-8)4(10)3-9/h4-12H,2-3H2,1H3/t4-,5-,6-,7+,8-/m1/s1
AuxInfo	1/0/N:5,6,7,8,1,2,3,4,12,13,10,11,14,9/rA:30cCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;;s3s7;s3s4;s1;s2;s7;s8;s4s6;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s10;s11;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.8161,3.5483,0;2.3151,2.6828,0;-2.8194,-.1652,0;-1.9056,.241,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-3.7332,-.5714,0;-2.3118,1.1548,0;1.8142,1.8173,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;2.3833,3.7987,0;3.0665,3.981,0;3.2488,3.2978,0;1.8824,2.9332,0;2.7479,2.4323,0;-3.0225,.2917,0;-2.6163,-.6221,0;-1.7025,-.2159,0;-.2234,-2.0341,0;2.8664,-.8424,0;-4.1375,-.2773,0;-2.0177,1.5591,0;
Duplicates	ChEBI187910
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187910.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187910.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187910.sdf