CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177966_s0 (94172)

Formula C₁₁H₁₈O₈

MW 278.26

InChIKey NABVFHUVYXEKSQ-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 -2.73

logP -2.7319

PSA 136.68

MR 60.582

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -330.25056

PM7_Total_Energy_ev -3956.10304

PM7_Electronic_Energy_ev -26417.50492

PM7_Dipole_Debye 4.11641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.433

PM7_LUMO_Energy_ev -0.007

PM7_COSMO_Area_square_ang 275.69

PM7_COSMO_Volue_cubic_ang 321.83

PM7_Electron_Affinity_ev 0.007

PM7_Ionization_Energy_ev 10.433

PM7_Energy_Gap_ev 10.426

PM7_Global_Hardness_ev 5.213

PM7_Global_Softness_ev 0.1918281220026856

PM7_Chemical_Potential_ev -5.22

PM7_Electronigativity_ev 5.22

PM7_Back_Donation_Energy_ev -1.30325

PM7_Electrophilicity_ev 2.6135046997889892

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

SMILES C=C(C(=O)OCC1C(C(C(C(O1)O)O)O)O)CCO

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

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

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

AuxInfo 1/0/N:1,9,11,10,2,7,5,4,6,3,8,18,15,14,16,12,17,19,13/rA:37cCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s4;s5;s6;s2;s7;s9;d3;s7s8;s4;s5;s6;s8;s11;s3s10;s1;s1;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;/rC:-2.5096,5.9598,0;-3.1494,5.1912,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1349,5.361,0;-1.4725,3.1448,0;-5.1204,5.5308,0;-3.4435,3.4843,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-6.1059,5.7006,0;-1.8182,4.0831,0;-2.6825,6.429,0;-2.0169,5.8749,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-4.2198,4.8683,0;-4.05,5.8538,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-5.2053,5.0381,0;-5.0355,6.0235,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;-6.4257,5.3163,0;

Duplicates ChEBI177966_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177966_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177966_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177966_s0.sdf

Formula	C₁₁H₁₈O₈
MW	278.26
InChIKey	NABVFHUVYXEKSQ-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	-2.73
logP	-2.7319
PSA	136.68
MR	60.582
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-330.25056
PM7_Total_Energy_ev	-3956.10304
PM7_Electronic_Energy_ev	-26417.50492
PM7_Dipole_Debye	4.11641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.433
PM7_LUMO_Energy_ev	-0.007
PM7_COSMO_Area_square_ang	275.69
PM7_COSMO_Volue_cubic_ang	321.83
PM7_Electron_Affinity_ev	0.007
PM7_Ionization_Energy_ev	10.433
PM7_Energy_Gap_ev	10.426
PM7_Global_Hardness_ev	5.213
PM7_Global_Softness_ev	0.1918281220026856
PM7_Chemical_Potential_ev	-5.22
PM7_Electronigativity_ev	5.22
PM7_Back_Donation_Energy_ev	-1.30325
PM7_Electrophilicity_ev	2.6135046997889892
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl 4-hydroxy-2-methylene-butanoate
SMILES	C=C(C(=O)OCC1C(C(C(C(O1)O)O)O)O)CCO
Canonical_SMILES	OCCC(=C)C(=O)OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C11H18O8/c1-5(2-3-12)10(16)18-4-6-7(13)8(14)9(15)11(17)19-6/h6-9,11-15,17H,1-4H2
InChI_3D	1S/C11H18O8/c1-5(2-3-12)10(16)18-4-6-7(13)8(14)9(15)11(17)19-6/h6-9,11-15,17H,1-4H2/t6-,7-,8+,9+,11-/m1/s1
AuxInfo	1/0/N:1,9,11,10,2,7,5,4,6,3,8,18,15,14,16,12,17,19,13/rA:37cCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s4;s5;s6;s2;s7;s9;d3;s7s8;s4;s5;s6;s8;s11;s3s10;s1;s1;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;/rC:-2.5096,5.9598,0;-3.1494,5.1912,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1349,5.361,0;-1.4725,3.1448,0;-5.1204,5.5308,0;-3.4435,3.4843,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-6.1059,5.7006,0;-1.8182,4.0831,0;-2.6825,6.429,0;-2.0169,5.8749,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-4.2198,4.8683,0;-4.05,5.8538,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-5.2053,5.0381,0;-5.0355,6.0235,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;-6.4257,5.3163,0;
Duplicates	ChEBI177966_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177966_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177966_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177966_s0.sdf