CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9777 (4503)

Formula C₁₁H₁₈O₈

MW 278.26

InChIKey SQRUWMQAWMLKPR-UHFFFAOYNA-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 -2.7319

PSA 136.68

MR 60.582

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.81262

PM7_Total_Energy_ev -3955.80692

PM7_Electronic_Energy_ev -26067.6982

PM7_Dipole_Debye 2.97737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.641

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 286

PM7_COSMO_Volue_cubic_ang 314.17

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 10.641

PM7_Energy_Gap_ev 10.072

PM7_Global_Hardness_ev 5.036

PM7_Global_Softness_ev 0.19857029388403494

PM7_Chemical_Potential_ev -5.605

PM7_Electronigativity_ev 5.605

PM7_Back_Donation_Energy_ev -1.259

PM7_Electrophilicity_ev 3.1191446584590947

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

SMILES C=C(C(=O)OC1C(C(C(C(O1)CO)O)O)O)CCO

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

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

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

AuxInfo 1/0/N:1,9,11,10,2,7,5,4,6,3,8,18,17,15,14,16,12,13,19/rA:37cCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s4;s5;s6;s2;s7;s9;d3;s7s8;s4;s5;s6;s10;s11;s3s8;s1;s1;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;/rC:1.9046,4.3177,0;.9192,4.1479,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.2794,4.9165,0;-2.5903,1.1954,0;-.3604,5.6851,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-1.0001,6.4536,0;1.2132,2.441,0;2.0775,4.7869,0;2.2245,3.9334,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.1049,4.5966,0;.6637,5.2364,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.7447,5.3652,0;.0239,6.005,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-1.4929,6.3688,0;

Duplicates ChEBI9777;ChEBI185028_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9777.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9777.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9777.sdf

Formula	C₁₁H₁₈O₈
MW	278.26
InChIKey	SQRUWMQAWMLKPR-UHFFFAOYNA-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	-2.7319
PSA	136.68
MR	60.582
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.81262
PM7_Total_Energy_ev	-3955.80692
PM7_Electronic_Energy_ev	-26067.6982
PM7_Dipole_Debye	2.97737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.641
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	286
PM7_COSMO_Volue_cubic_ang	314.17
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	10.641
PM7_Energy_Gap_ev	10.072
PM7_Global_Hardness_ev	5.036
PM7_Global_Softness_ev	0.19857029388403494
PM7_Chemical_Potential_ev	-5.605
PM7_Electronigativity_ev	5.605
PM7_Back_Donation_Energy_ev	-1.259
PM7_Electrophilicity_ev	3.1191446584590947
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 4-hydroxy-2-methylene-butanoate
SMILES	C=C(C(=O)OC1C(C(C(C(O1)CO)O)O)O)CCO
Canonical_SMILES	OCCC(=C)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2
InChI_3D	1S/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2/t6-,7-,8+,9-,11+/m1/s1
AuxInfo	1/0/N:1,9,11,10,2,7,5,4,6,3,8,18,17,15,14,16,12,13,19/rA:37cCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s4;s5;s6;s2;s7;s9;d3;s7s8;s4;s5;s6;s10;s11;s3s8;s1;s1;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;/rC:1.9046,4.3177,0;.9192,4.1479,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.2794,4.9165,0;-2.5903,1.1954,0;-.3604,5.6851,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-1.0001,6.4536,0;1.2132,2.441,0;2.0775,4.7869,0;2.2245,3.9334,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.1049,4.5966,0;.6637,5.2364,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.7447,5.3652,0;.0239,6.005,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-1.4929,6.3688,0;
Duplicates	ChEBI9777;ChEBI185028_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9777.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9777.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9777.sdf