CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189010_s0 (103286)

Formula C₈H₁₂O₉

MW 252.18

InChIKey YTROWDYBXDZWOR-AYNCQKIQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.72

logP -3.0202

PSA 153.75

MR 47.655

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -370.22233

PM7_Total_Energy_ev -3802.11518

PM7_Electronic_Energy_ev -22251.99744

PM7_Dipole_Debye 3.80004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.781

PM7_LUMO_Energy_ev 0.011

PM7_COSMO_Area_square_ang 244.79

PM7_COSMO_Volue_cubic_ang 259.1

PM7_Electron_Affinity_ev -0.011

PM7_Ionization_Energy_ev 10.781

PM7_Energy_Gap_ev 10.792

PM7_Global_Hardness_ev 5.396

PM7_Global_Softness_ev 0.18532246108228317

PM7_Chemical_Potential_ev -5.385

PM7_Electronigativity_ev 5.385

PM7_Back_Donation_Energy_ev -1.349

PM7_Electrophilicity_ev 2.6870112120088954

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{R})-6-(carboxymethoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1C(C(C(C(O1)OCC(=O)O)O)O)O)O

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

InChI 1/C8H12O9/c9-2(10)1-16-8-5(13)3(11)4(12)6(17-8)7(14)15/h3-6,8,11-13H,1H2,(H,9,10)(H,14,15)/f/h9,14H

InChI_3D 1S/C8H12O9/c9-2(10)1-16-8-5(13)3(11)4(12)6(17-8)7(14)15/h3-6,8,11-13H,1H2,(H,9,10)(H,14,15)/t3-,4-,5-,6-,8+/m0/s1

AuxInfo 1/1/N:8,2,5,4,6,3,1,7,10,13,15,14,16,9,12,17,11/E:(9,10)(14,15)/F:8,2,5,4,6,3,1,7,13,10,15,14,16,12,9,17,11/rA:29cCCCCCCCCOOOOOOOOOHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2;d1;d2;s3s7;s1;s2;s4;s5;s6;s7s8;s3;s4;s5;s6;s7;s8;s8;s12;s13;s14;s15;s16;/rC:-1.2132,2.441,0;1.9046,4.3177,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.5589,3.3794,0;-.5734,3.2096,0;2.8901,4.4875,0;0,2.0104,0;-2.1987,2.6108,0;1.2649,5.0863,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;1.4377,5.5555,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI189010_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189010_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189010_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189010_s0.sdf

Formula	C₈H₁₂O₉
MW	252.18
InChIKey	YTROWDYBXDZWOR-AYNCQKIQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.72
logP	-3.0202
PSA	153.75
MR	47.655
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-370.22233
PM7_Total_Energy_ev	-3802.11518
PM7_Electronic_Energy_ev	-22251.99744
PM7_Dipole_Debye	3.80004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.781
PM7_LUMO_Energy_ev	0.011
PM7_COSMO_Area_square_ang	244.79
PM7_COSMO_Volue_cubic_ang	259.1
PM7_Electron_Affinity_ev	-0.011
PM7_Ionization_Energy_ev	10.781
PM7_Energy_Gap_ev	10.792
PM7_Global_Hardness_ev	5.396
PM7_Global_Softness_ev	0.18532246108228317
PM7_Chemical_Potential_ev	-5.385
PM7_Electronigativity_ev	5.385
PM7_Back_Donation_Energy_ev	-1.349
PM7_Electrophilicity_ev	2.6870112120088954
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(carboxymethoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OCC(=O)O)O)O)O)O
Canonical_SMILES	OC(=O)CO[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C8H12O9/c9-2(10)1-16-8-5(13)3(11)4(12)6(17-8)7(14)15/h3-6,8,11-13H,1H2,(H,9,10)(H,14,15)/f/h9,14H
InChI_3D	1S/C8H12O9/c9-2(10)1-16-8-5(13)3(11)4(12)6(17-8)7(14)15/h3-6,8,11-13H,1H2,(H,9,10)(H,14,15)/t3-,4-,5-,6-,8+/m0/s1
AuxInfo	1/1/N:8,2,5,4,6,3,1,7,10,13,15,14,16,9,12,17,11/E:(9,10)(14,15)/F:8,2,5,4,6,3,1,7,13,10,15,14,16,12,9,17,11/rA:29cCCCCCCCCOOOOOOOOOHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2;d1;d2;s3s7;s1;s2;s4;s5;s6;s7s8;s3;s4;s5;s6;s7;s8;s8;s12;s13;s14;s15;s16;/rC:-1.2132,2.441,0;1.9046,4.3177,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.5589,3.3794,0;-.5734,3.2096,0;2.8901,4.4875,0;0,2.0104,0;-2.1987,2.6108,0;1.2649,5.0863,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;1.4377,5.5555,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI189010_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189010_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189010_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189010_s0.sdf