CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI708 (168)

Formula C₂₀H₂₄O₈

MW 392.4

InChIKey QUSNLLJZMPVTTC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.23

logP 0.0142

PSA 118.12

MR 93.9136

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.58875

PM7_Total_Energy_ev -5139.95524

PM7_Electronic_Energy_ev -45873.40241

PM7_Dipole_Debye 3.45979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.047

PM7_LUMO_Energy_ev -0.331

PM7_COSMO_Area_square_ang 344.13

PM7_COSMO_Volue_cubic_ang 455.15

PM7_Electron_Affinity_ev 0.331

PM7_Ionization_Energy_ev 10.047

PM7_Energy_Gap_ev 9.716

PM7_Global_Hardness_ev 4.858

PM7_Global_Softness_ev 0.20584602717167558

PM7_Chemical_Potential_ev -5.189

PM7_Electronigativity_ev 5.189

PM7_Back_Donation_Energy_ev -1.2145

PM7_Electrophilicity_ev 2.771276348291478

OPENEYE_Name [(1~{R},2~{S},6~{R},7~{R},9~{S},10~{R},11~{S},12~{R},14~{R})-1,11-dihydroxy-14-methyl-5-methylene-4-oxo-spiro[3,13-dioxatetracyclo[8.4.0.0^{2,6}.0^{12,14}]tetradecane-9,2'-oxirane]-7-yl] (~{Z})-2-methylbut-2-enoate

SMILES C1(=C)C(=O)OC2C1C(CC3(CO3)C4C2(C5(C(C4O)O5)C)O)OC(=O)C(=CC)C

Canonical_SMILES C/C=C(C(=O)O[C@@H]1C[C@@]2(CO2)[C@H]2[C@]([C@@H]3[C@@H]1C(=C)C(=O)O3)(O)[C@]1([C@@H]([C@H]2O)O1)C)/C

InChI 1/C20H24O8/c1-5-8(2)16(22)26-10-6-19(7-25-19)13-12(21)15-18(4,28-15)20(13,24)14-11(10)9(3)17(23)27-14/h5,10-15,21,24H,3,6-7H2,1-2,4H3

InChI_3D 1S/C20H24O8/c1-5-8(2)16(22)26-10-6-19(7-25-19)13-12(21)15-18(4,28-15)20(13,24)14-11(10)9(3)17(23)27-14/h5,10-15,21,24H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19-,20-/m1/s1

AuxInfo 1/0/N:18,19,3,20,4,7,8,5,1,13,9,14,10,11,12,6,2,17,15,16,26,22,21,27,24,28,23,25/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;w4;s5;;;s1;;s9;;s7s9;s10s12;s7s8s10;s10s11;s12s16;s4;s5;s17;d2;d6;s2s11;s8s15;s12s17;s14;s16;s6s13;s3;s3;s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s26;s27;/rC:;-.309,-.9511,0;-.5878,.809,0;-1.96,2.1522,0;-1.1876,2.7873,0;-.2513,2.436,0;2.5469,.9242,0;3.9071,.9446,0;1,0,0;3.1037,-.7895,0;1.309,-.9511,0;3.4637,-2.367,0;1.5509,.8346,0;3.8568,-1.4475,0;3.2379,.2014,0;2.2453,-1.3024,0;2.4678,-2.2774,0;-2.8962,2.5036,0;-1.3514,3.7738,0;1.5214,-2.6006,0;-1.2601,-1.2601,0;.5211,3.0711,0;.5,-1.5388,0;4.2161,-.0065,0;2.8881,-3.1847,0;4.7302,-1.9345,0;3.1648,-1.6955,0;-.0875,1.4495,0;-1.085,.7568,0;-.3844,1.2658,0;-1.8781,1.659,0;2.3924,1.3997,0;2.9761,1.1807,0;3.5992,1.3386,0;4.3485,1.1793,0;1.4955,-.0671,0;2.6864,-.5141,0;.8335,-.7965,0;3.9005,-2.6105,0;1.618,1.33,0;4.1446,-1.0386,0;-2.7205,2.9717,0;-3.0719,2.0355,0;-3.3643,2.6793,0;-.8581,3.8557,0;-1.8446,3.6919,0;-1.4333,4.2671,0;1.683,-3.0737,0;1.3598,-2.1274,0;1.0483,-2.7622,0;5.1594,-1.678,0;3.2245,-2.1919,0;

Duplicates ChEBI708;ChEBI4938

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI708.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI708.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI708.sdf

Formula	C₂₀H₂₄O₈
MW	392.4
InChIKey	QUSNLLJZMPVTTC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.23
logP	0.0142
PSA	118.12
MR	93.9136
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.58875
PM7_Total_Energy_ev	-5139.95524
PM7_Electronic_Energy_ev	-45873.40241
PM7_Dipole_Debye	3.45979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.047
PM7_LUMO_Energy_ev	-0.331
PM7_COSMO_Area_square_ang	344.13
PM7_COSMO_Volue_cubic_ang	455.15
PM7_Electron_Affinity_ev	0.331
PM7_Ionization_Energy_ev	10.047
PM7_Energy_Gap_ev	9.716
PM7_Global_Hardness_ev	4.858
PM7_Global_Softness_ev	0.20584602717167558
PM7_Chemical_Potential_ev	-5.189
PM7_Electronigativity_ev	5.189
PM7_Back_Donation_Energy_ev	-1.2145
PM7_Electrophilicity_ev	2.771276348291478
OPENEYE_Name	[(1~{R},2~{S},6~{R},7~{R},9~{S},10~{R},11~{S},12~{R},14~{R})-1,11-dihydroxy-14-methyl-5-methylene-4-oxo-spiro[3,13-dioxatetracyclo[8.4.0.0^{2,6}.0^{12,14}]tetradecane-9,2'-oxirane]-7-yl] (~{Z})-2-methylbut-2-enoate
SMILES	C1(=C)C(=O)OC2C1C(CC3(CO3)C4C2(C5(C(C4O)O5)C)O)OC(=O)C(=CC)C
Canonical_SMILES	C/C=C(C(=O)O[C@@H]1C[C@@]2(CO2)[C@H]2[C@]([C@@H]3[C@@H]1C(=C)C(=O)O3)(O)[C@]1([C@@H]([C@H]2O)O1)C)/C
InChI	1/C20H24O8/c1-5-8(2)16(22)26-10-6-19(7-25-19)13-12(21)15-18(4,28-15)20(13,24)14-11(10)9(3)17(23)27-14/h5,10-15,21,24H,3,6-7H2,1-2,4H3
InChI_3D	1S/C20H24O8/c1-5-8(2)16(22)26-10-6-19(7-25-19)13-12(21)15-18(4,28-15)20(13,24)14-11(10)9(3)17(23)27-14/h5,10-15,21,24H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19-,20-/m1/s1
AuxInfo	1/0/N:18,19,3,20,4,7,8,5,1,13,9,14,10,11,12,6,2,17,15,16,26,22,21,27,24,28,23,25/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;w4;s5;;;s1;;s9;;s7s9;s10s12;s7s8s10;s10s11;s12s16;s4;s5;s17;d2;d6;s2s11;s8s15;s12s17;s14;s16;s6s13;s3;s3;s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s26;s27;/rC:;-.309,-.9511,0;-.5878,.809,0;-1.96,2.1522,0;-1.1876,2.7873,0;-.2513,2.436,0;2.5469,.9242,0;3.9071,.9446,0;1,0,0;3.1037,-.7895,0;1.309,-.9511,0;3.4637,-2.367,0;1.5509,.8346,0;3.8568,-1.4475,0;3.2379,.2014,0;2.2453,-1.3024,0;2.4678,-2.2774,0;-2.8962,2.5036,0;-1.3514,3.7738,0;1.5214,-2.6006,0;-1.2601,-1.2601,0;.5211,3.0711,0;.5,-1.5388,0;4.2161,-.0065,0;2.8881,-3.1847,0;4.7302,-1.9345,0;3.1648,-1.6955,0;-.0875,1.4495,0;-1.085,.7568,0;-.3844,1.2658,0;-1.8781,1.659,0;2.3924,1.3997,0;2.9761,1.1807,0;3.5992,1.3386,0;4.3485,1.1793,0;1.4955,-.0671,0;2.6864,-.5141,0;.8335,-.7965,0;3.9005,-2.6105,0;1.618,1.33,0;4.1446,-1.0386,0;-2.7205,2.9717,0;-3.0719,2.0355,0;-3.3643,2.6793,0;-.8581,3.8557,0;-1.8446,3.6919,0;-1.4333,4.2671,0;1.683,-3.0737,0;1.3598,-2.1274,0;1.0483,-2.7622,0;5.1594,-1.678,0;3.2245,-2.1919,0;
Duplicates	ChEBI708;ChEBI4938
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI708.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI708.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI708.sdf