CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189466 (103666)

Formula C₁₁H₁₈O₈

MW 278.26

InChIKey QJALTHDWQWOLLT-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.39

logP -2.1662

PSA 136.68

MR 60.992

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.04083

PM7_Total_Energy_ev -3956.0563

PM7_Electronic_Energy_ev -25806.64505

PM7_Dipole_Debye 1.7198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.464

PM7_LUMO_Energy_ev -0.28

PM7_COSMO_Area_square_ang 288.92

PM7_COSMO_Volue_cubic_ang 320.3

PM7_Electron_Affinity_ev 0.28

PM7_Ionization_Energy_ev 10.464

PM7_Energy_Gap_ev 10.184

PM7_Global_Hardness_ev 5.092

PM7_Global_Softness_ev 0.19638648860958366

PM7_Chemical_Potential_ev -5.372

PM7_Electronigativity_ev 5.372

PM7_Back_Donation_Energy_ev -1.273

PM7_Electrophilicity_ev 2.8336983503534956

OPENEYE_Name 2-methylene-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanoic acid

SMILES C=C(C(=O)O)CCOC1C(C(C(C(O1)CO)O)O)O

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

InChI 1/C11H18O8/c1-5(10(16)17)2-3-18-11-9(15)8(14)7(13)6(4-12)19-11/h6-9,11-15H,1-4H2,(H,16,17)/f/h16H

InChI_3D 1S/C11H18O8/c1-5(10(16)17)2-3-18-11-9(15)8(14)7(13)6(4-12)19-11/h6-9,11-15H,1-4H2,(H,16,17)/t6-,7-,8+,9-,11-/m1/s1

AuxInfo 1/1/N:1,9,11,10,2,7,5,4,6,3,8,18,16,15,17,12,14,19,13/E:(16,17)/F:1,9,11,10,2,7,5,4,6,3,8,18,16,15,17,14,12,19,13/rA:37cCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s4;s5;s6;s2;s7;s9;d3;s7s8;s3;s4;s5;s6;s10;s8s11;s1;s1;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;/rC:1.6106,6.0246,0;2.2504,5.2561,0;3.2358,5.4258,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9046,4.3177,0;-1.4725,3.1448,0;1.5589,3.3794,0;3.8756,4.6573,0;0,2.0104,0;3.5816,6.3642,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;1.1178,5.9397,0;1.7834,6.4938,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.3738,4.1449,0;1.4355,4.4906,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;4.0743,6.4491,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI189466

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189466.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189466.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189466.sdf

Formula	C₁₁H₁₈O₈
MW	278.26
InChIKey	QJALTHDWQWOLLT-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.39
logP	-2.1662
PSA	136.68
MR	60.992
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.04083
PM7_Total_Energy_ev	-3956.0563
PM7_Electronic_Energy_ev	-25806.64505
PM7_Dipole_Debye	1.7198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.464
PM7_LUMO_Energy_ev	-0.28
PM7_COSMO_Area_square_ang	288.92
PM7_COSMO_Volue_cubic_ang	320.3
PM7_Electron_Affinity_ev	0.28
PM7_Ionization_Energy_ev	10.464
PM7_Energy_Gap_ev	10.184
PM7_Global_Hardness_ev	5.092
PM7_Global_Softness_ev	0.19638648860958366
PM7_Chemical_Potential_ev	-5.372
PM7_Electronigativity_ev	5.372
PM7_Back_Donation_Energy_ev	-1.273
PM7_Electrophilicity_ev	2.8336983503534956
OPENEYE_Name	2-methylene-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanoic acid
SMILES	C=C(C(=O)O)CCOC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OCCC(=C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C11H18O8/c1-5(10(16)17)2-3-18-11-9(15)8(14)7(13)6(4-12)19-11/h6-9,11-15H,1-4H2,(H,16,17)/f/h16H
InChI_3D	1S/C11H18O8/c1-5(10(16)17)2-3-18-11-9(15)8(14)7(13)6(4-12)19-11/h6-9,11-15H,1-4H2,(H,16,17)/t6-,7-,8+,9-,11-/m1/s1
AuxInfo	1/1/N:1,9,11,10,2,7,5,4,6,3,8,18,16,15,17,12,14,19,13/E:(16,17)/F:1,9,11,10,2,7,5,4,6,3,8,18,16,15,17,14,12,19,13/rA:37cCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s4;s5;s6;s2;s7;s9;d3;s7s8;s3;s4;s5;s6;s10;s8s11;s1;s1;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;/rC:1.6106,6.0246,0;2.2504,5.2561,0;3.2358,5.4258,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9046,4.3177,0;-1.4725,3.1448,0;1.5589,3.3794,0;3.8756,4.6573,0;0,2.0104,0;3.5816,6.3642,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;1.1178,5.9397,0;1.7834,6.4938,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.3738,4.1449,0;1.4355,4.4906,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;4.0743,6.4491,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI189466
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189466.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189466.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189466.sdf