CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182672_s0 (97684)

Formula C₁₆H₂₂O₈

MW 342.35

InChIKey RAZHULSADOGMPF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 0.0194

PSA 119.36

MR 82.1426

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.09159

PM7_Total_Energy_ev -4624.74122

PM7_Electronic_Energy_ev -34408.38271

PM7_Dipole_Debye 4.55186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.491

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 349.44

PM7_COSMO_Volue_cubic_ang 418.03

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 10.491

PM7_Energy_Gap_ev 9.931

PM7_Global_Hardness_ev 4.9655

PM7_Global_Softness_ev 0.20138958815829222

PM7_Chemical_Potential_ev -5.5255

PM7_Electronigativity_ev 5.5255

PM7_Back_Donation_Energy_ev -1.241375

PM7_Electrophilicity_ev 3.07432788742322

OPENEYE_Name [(~{E},1~{S},2~{R},5~{S},6~{S})-2-acetoxy-5,6-dihydroxy-1-methyl-6-[(2~{S})-6-oxo-2,3-dihydropyran-2-yl]hex-3-enyl] acetate

SMILES C1=CCC(OC1=O)C(C(C=CC(C(C)OC(=O)C)OC(=O)C)O)O

Canonical_SMILES CC(=O)O[C@@H]([C@@H](OC(=O)C)C)/C=C/[C@@H]([C@@H]([C@@H]1CC=CC(=O)O1)O)O

InChI 1/C16H22O8/c1-9(22-10(2)17)13(23-11(3)18)8-7-12(19)16(21)14-5-4-6-15(20)24-14/h4,6-9,12-14,16,19,21H,5H2,1-3H3

InChI_3D 1S/C16H22O8/c1-9(22-10(2)17)13(23-11(3)18)8-7-12(19)16(21)14-5-4-6-15(20)24-14/h4,6-9,12-14,16,19,21H,5H2,1-3H3/b8-7+/t9-,12-,13+,14-,16-/m0/s1

AuxInfo 1/0/N:12,11,10,2,8,1,4,5,16,7,6,13,14,9,3,15,19,18,21,17,22,24,23,20/rA:46cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;;s2;s8;s6;s7;;s4;s5;s9s13;s12s14;d3;d6;d7;s3s9;s13;s15;s6s14;s7s16;s1;s2;s4;s5;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s21;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;1.9046,4.3177,0;2.8901,4.4875,0;2.1277,6.757,0;5.5054,6.1882,0;.8675,.4975,0;.8675,1.5027,0;1.1894,7.1027,0;5.8511,7.1266,0;5.1125,4.7344,0;1.5589,3.3794,0;3.2358,5.4258,0;1.2132,2.441,0;4.1742,5.0801,0;-1.735,2.0001,0;2.8963,7.3968,0;6.1451,5.4197,0;0,2.0104,0;.6206,3.7251,0;2.1516,2.0953,0;2.2975,5.7715,0;4.5199,6.0185,0;-1.3001,.2469,0;0,-.5,0;1.5848,4.702,0;3.21,4.1032,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;1.3622,7.5719,0;1.0165,6.6336,0;.7202,7.2756,0;6.3203,6.9537,0;5.3819,7.2994,0;6.0239,7.5957,0;4.9397,4.2652,0;5.2854,5.2036,0;5.5817,4.5615,0;2.0281,3.2065,0;3.4087,5.895,0;.744,2.6139,0;4.0013,4.6109,0;.5357,4.2178,0;2.2364,1.6026,0;

Duplicates ChEBI182672_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182672_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182672_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182672_s0.sdf

Formula	C₁₆H₂₂O₈
MW	342.35
InChIKey	RAZHULSADOGMPF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	0.0194
PSA	119.36
MR	82.1426
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.09159
PM7_Total_Energy_ev	-4624.74122
PM7_Electronic_Energy_ev	-34408.38271
PM7_Dipole_Debye	4.55186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.491
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	349.44
PM7_COSMO_Volue_cubic_ang	418.03
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	10.491
PM7_Energy_Gap_ev	9.931
PM7_Global_Hardness_ev	4.9655
PM7_Global_Softness_ev	0.20138958815829222
PM7_Chemical_Potential_ev	-5.5255
PM7_Electronigativity_ev	5.5255
PM7_Back_Donation_Energy_ev	-1.241375
PM7_Electrophilicity_ev	3.07432788742322
OPENEYE_Name	[(~{E},1~{S},2~{R},5~{S},6~{S})-2-acetoxy-5,6-dihydroxy-1-methyl-6-[(2~{S})-6-oxo-2,3-dihydropyran-2-yl]hex-3-enyl] acetate
SMILES	C1=CCC(OC1=O)C(C(C=CC(C(C)OC(=O)C)OC(=O)C)O)O
Canonical_SMILES	CC(=O)O[C@@H]([C@@H](OC(=O)C)C)/C=C/[C@@H]([C@@H]([C@@H]1CC=CC(=O)O1)O)O
InChI	1/C16H22O8/c1-9(22-10(2)17)13(23-11(3)18)8-7-12(19)16(21)14-5-4-6-15(20)24-14/h4,6-9,12-14,16,19,21H,5H2,1-3H3
InChI_3D	1S/C16H22O8/c1-9(22-10(2)17)13(23-11(3)18)8-7-12(19)16(21)14-5-4-6-15(20)24-14/h4,6-9,12-14,16,19,21H,5H2,1-3H3/b8-7+/t9-,12-,13+,14-,16-/m0/s1
AuxInfo	1/0/N:12,11,10,2,8,1,4,5,16,7,6,13,14,9,3,15,19,18,21,17,22,24,23,20/rA:46cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;;s2;s8;s6;s7;;s4;s5;s9s13;s12s14;d3;d6;d7;s3s9;s13;s15;s6s14;s7s16;s1;s2;s4;s5;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s21;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;1.9046,4.3177,0;2.8901,4.4875,0;2.1277,6.757,0;5.5054,6.1882,0;.8675,.4975,0;.8675,1.5027,0;1.1894,7.1027,0;5.8511,7.1266,0;5.1125,4.7344,0;1.5589,3.3794,0;3.2358,5.4258,0;1.2132,2.441,0;4.1742,5.0801,0;-1.735,2.0001,0;2.8963,7.3968,0;6.1451,5.4197,0;0,2.0104,0;.6206,3.7251,0;2.1516,2.0953,0;2.2975,5.7715,0;4.5199,6.0185,0;-1.3001,.2469,0;0,-.5,0;1.5848,4.702,0;3.21,4.1032,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;1.3622,7.5719,0;1.0165,6.6336,0;.7202,7.2756,0;6.3203,6.9537,0;5.3819,7.2994,0;6.0239,7.5957,0;4.9397,4.2652,0;5.2854,5.2036,0;5.5817,4.5615,0;2.0281,3.2065,0;3.4087,5.895,0;.744,2.6139,0;4.0013,4.6109,0;.5357,4.2178,0;2.2364,1.6026,0;
Duplicates	ChEBI182672_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182672_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182672_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182672_s0.sdf