CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9778_s0 (4504)

Formula C₁₁H₁₈O₉

MW 294.26

InChIKey KVRQQFBSAHPTAB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.77

logP -3.7611

PSA 156.91

MR 61.7438

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.31735

PM7_Total_Energy_ev -4250.78355

PM7_Electronic_Energy_ev -28398.99433

PM7_Dipole_Debye 2.8548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.603

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 290.86

PM7_COSMO_Volue_cubic_ang 326.52

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 10.603

PM7_Energy_Gap_ev 9.806

PM7_Global_Hardness_ev 4.903

PM7_Global_Softness_ev 0.20395676116663267

PM7_Chemical_Potential_ev -5.7

PM7_Electronigativity_ev 5.7

PM7_Back_Donation_Energy_ev -1.22575

PM7_Electrophilicity_ev 3.3132775851519476

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

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

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

InChI 1/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2

InChI_3D 1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5-,6-,7-,8+,9-,11+/m1/s1

AuxInfo 1/0/N:1,10,9,2,11,7,5,4,6,3,8,18,17,19,15,14,16,12,13,20/rA:38cCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s4;s5;s6;s7;;s2s10;d3;s7s8;s4;s5;s6;s9;s10;s11;s3s8;s1;s1;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s14;s15;s16;s17;s18;s19;/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;-2.5903,1.1954,0;-.3604,5.6851,0;.2794,4.9165,0;-.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;-.4892,4.2767,0;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;-2.5025,.7032,0;-2.6781,1.6877,0;-.7447,5.3652,0;.0239,6.005,0;.6637,5.2364,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-1.4929,6.3688,0;-.9583,4.4496,0;

Duplicates ChEBI9778_s0;ChEBI168128_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9778_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9778_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9778_s0.sdf

Formula	C₁₁H₁₈O₉
MW	294.26
InChIKey	KVRQQFBSAHPTAB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.77
logP	-3.7611
PSA	156.91
MR	61.7438
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.31735
PM7_Total_Energy_ev	-4250.78355
PM7_Electronic_Energy_ev	-28398.99433
PM7_Dipole_Debye	2.8548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.603
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	290.86
PM7_COSMO_Volue_cubic_ang	326.52
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	10.603
PM7_Energy_Gap_ev	9.806
PM7_Global_Hardness_ev	4.903
PM7_Global_Softness_ev	0.20395676116663267
PM7_Chemical_Potential_ev	-5.7
PM7_Electronigativity_ev	5.7
PM7_Back_Donation_Energy_ev	-1.22575
PM7_Electrophilicity_ev	3.3132775851519476
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (3~{S})-3,4-dihydroxy-2-methylene-butanoate
SMILES	C=C(C(=O)OC1C(C(C(C(O1)CO)O)O)O)C(CO)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)C(=C)[C@@H](CO)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2
InChI_3D	1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5-,6-,7-,8+,9-,11+/m1/s1
AuxInfo	1/0/N:1,10,9,2,11,7,5,4,6,3,8,18,17,19,15,14,16,12,13,20/rA:38cCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s4;s5;s6;s7;;s2s10;d3;s7s8;s4;s5;s6;s9;s10;s11;s3s8;s1;s1;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s14;s15;s16;s17;s18;s19;/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;-2.5903,1.1954,0;-.3604,5.6851,0;.2794,4.9165,0;-.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;-.4892,4.2767,0;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;-2.5025,.7032,0;-2.6781,1.6877,0;-.7447,5.3652,0;.0239,6.005,0;.6637,5.2364,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-1.4929,6.3688,0;-.9583,4.4496,0;
Duplicates	ChEBI9778_s0;ChEBI168128_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9778_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9778_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9778_s0.sdf