CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4939 (2064)

Formula C₂₀H₂₄O₇

MW 376.41

InChIKey NFHWFFQENCGSQZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 0.8014

PSA 105.59

MR 94.4306

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.86571

PM7_Total_Energy_ev -4845.53374

PM7_Electronic_Energy_ev -41737.95708

PM7_Dipole_Debye 4.05506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.098

PM7_LUMO_Energy_ev -0.388

PM7_COSMO_Area_square_ang 346.28

PM7_COSMO_Volue_cubic_ang 450.95

PM7_Electron_Affinity_ev 0.388

PM7_Ionization_Energy_ev 10.098

PM7_Energy_Gap_ev 9.71

PM7_Global_Hardness_ev 4.855

PM7_Global_Softness_ev 0.2059732234809475

PM7_Chemical_Potential_ev -5.243

PM7_Electronigativity_ev 5.243

PM7_Back_Donation_Energy_ev -1.21375

PM7_Electrophilicity_ev 2.831004016477858

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

SMILES C1(=C)C(=O)OC2C1C(CC(=C)C3C2(C4(C(C3O)O4)C)O)OC(=O)C(=CC)C

Canonical_SMILES C/C=C(C(=O)O[C@@H]1CC(=C)[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/C20H24O7/c1-6-8(2)17(22)25-11-7-9(3)13-14(21)16-19(5,27-16)20(13,24)15-12(11)10(4)18(23)26-15/h6,11-16,21,24H,3-4,7H2,1-2,5H3

InChI_3D 1S/C20H24O7/c1-6-8(2)17(22)25-11-7-9(3)13-14(21)16-19(5,27-16)20(13,24)15-12(11)10(4)18(23)26-15/h6,11-16,21,24H,3-4,7H2,1-2,5H3/b8-6-/t11-,12-,13-,14+,15+,16-,19-,20-/m1/s1

AuxInfo 1/0/N:18,19,5,4,20,6,9,7,3,1,14,10,11,15,12,13,8,2,17,16,25,22,21,26,27,23,24/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;;w6;s7;s3;s1;s3;s10;;s9s10;s11s13;s11s12;s13s16;s6;s7;s17;d2;d8;s2s12;s13s17;s15;s16;s8s14;s4;s4;s5;s5;s6;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;/rC:;-.309,-.9511,0;3.2379,.2014,0;-.5878,.809,0;4.189,.5104,0;-1.96,2.1522,0;-1.1876,2.7873,0;-.2513,2.436,0;2.5469,.9242,0;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;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;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;4.2929,.9995,0;4.5606,.1759,0;-1.8781,1.659,0;2.3924,1.3997,0;2.9761,1.1807,0;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;1.6831,-3.0737,0;1.3598,-2.1274,0;1.0483,-2.7622,0;5.1594,-1.678,0;3.2245,-2.1919,0;

Duplicates ChEBI4939

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4939.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4939.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4939.sdf

Formula	C₂₀H₂₄O₇
MW	376.41
InChIKey	NFHWFFQENCGSQZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	0.8014
PSA	105.59
MR	94.4306
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.86571
PM7_Total_Energy_ev	-4845.53374
PM7_Electronic_Energy_ev	-41737.95708
PM7_Dipole_Debye	4.05506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.098
PM7_LUMO_Energy_ev	-0.388
PM7_COSMO_Area_square_ang	346.28
PM7_COSMO_Volue_cubic_ang	450.95
PM7_Electron_Affinity_ev	0.388
PM7_Ionization_Energy_ev	10.098
PM7_Energy_Gap_ev	9.71
PM7_Global_Hardness_ev	4.855
PM7_Global_Softness_ev	0.2059732234809475
PM7_Chemical_Potential_ev	-5.243
PM7_Electronigativity_ev	5.243
PM7_Back_Donation_Energy_ev	-1.21375
PM7_Electrophilicity_ev	2.831004016477858
OPENEYE_Name	[(1~{R},2~{S},6~{R},7~{R},10~{R},11~{S},12~{R},14~{R})-1,11-dihydroxy-14-methyl-5,9-dimethylene-4-oxo-3,13-dioxatetracyclo[8.4.0.0^{2,6}.0^{12,14}]tetradecan-7-yl] (~{Z})-2-methylbut-2-enoate
SMILES	C1(=C)C(=O)OC2C1C(CC(=C)C3C2(C4(C(C3O)O4)C)O)OC(=O)C(=CC)C
Canonical_SMILES	C/C=C(C(=O)O[C@@H]1CC(=C)[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/C20H24O7/c1-6-8(2)17(22)25-11-7-9(3)13-14(21)16-19(5,27-16)20(13,24)15-12(11)10(4)18(23)26-15/h6,11-16,21,24H,3-4,7H2,1-2,5H3
InChI_3D	1S/C20H24O7/c1-6-8(2)17(22)25-11-7-9(3)13-14(21)16-19(5,27-16)20(13,24)15-12(11)10(4)18(23)26-15/h6,11-16,21,24H,3-4,7H2,1-2,5H3/b8-6-/t11-,12-,13-,14+,15+,16-,19-,20-/m1/s1
AuxInfo	1/0/N:18,19,5,4,20,6,9,7,3,1,14,10,11,15,12,13,8,2,17,16,25,22,21,26,27,23,24/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;;w6;s7;s3;s1;s3;s10;;s9s10;s11s13;s11s12;s13s16;s6;s7;s17;d2;d8;s2s12;s13s17;s15;s16;s8s14;s4;s4;s5;s5;s6;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;/rC:;-.309,-.9511,0;3.2379,.2014,0;-.5878,.809,0;4.189,.5104,0;-1.96,2.1522,0;-1.1876,2.7873,0;-.2513,2.436,0;2.5469,.9242,0;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;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;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;4.2929,.9995,0;4.5606,.1759,0;-1.8781,1.659,0;2.3924,1.3997,0;2.9761,1.1807,0;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;1.6831,-3.0737,0;1.3598,-2.1274,0;1.0483,-2.7622,0;5.1594,-1.678,0;3.2245,-2.1919,0;
Duplicates	ChEBI4939
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4939.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4939.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4939.sdf