CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4942 (2067)

Formula C₂₀H₂₄O₆

MW 360.41

InChIKey IWNYNBDVMJGLFZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.43

logP 1.8322

PSA 85.36

MR 93.2308

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.72182

PM7_Total_Energy_ev -4550.46361

PM7_Electronic_Energy_ev -38328.257

PM7_Dipole_Debye 6.12512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.709

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 348.25

PM7_COSMO_Volue_cubic_ang 438.84

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 9.709

PM7_Energy_Gap_ev 9.365

PM7_Global_Hardness_ev 4.6825

PM7_Global_Softness_ev 0.21356113187399894

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -1.170625

PM7_Electrophilicity_ev 2.697885985050721

OPENEYE_Name [(1~{S},2~{S},6~{R},7~{R},12~{R},14~{S})-9-(hydroxymethyl)-14-methyl-5-methylene-4-oxo-3,13-dioxatetracyclo[8.4.0.0^{2,6}.0^{12,14}]tetradec-9-en-7-yl] (~{Z})-2-methylbut-2-enoate

SMILES C12=C(CC(C3C(=C)C(=O)OC3C1C4(C(C2)O4)C)OC(=O)C(=CC)C)CO

Canonical_SMILES C/C=C(C(=O)O[C@@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]1([C@@H](C2)O1)C)CO)/C

InChI 1/C20H24O6/c1-5-9(2)18(22)24-13-6-11(8-21)12-7-14-20(4,26-14)16(12)17-15(13)10(3)19(23)25-17/h5,13-17,21H,3,6-8H2,1-2,4H3

InChI_3D 1S/C20H24O6/c1-5-9(2)18(22)24-13-6-11(8-21)12-7-14-20(4,26-14)16(12)17-15(13)10(3)19(23)25-17/h5,13-17,21H,3,6-8H2,1-2,4H3/b9-5-/t13-,14-,15-,16+,17+,20-/m1/s1

AuxInfo 1/0/N:17,18,5,19,6,10,9,20,7,3,2,1,15,13,12,11,14,8,4,16,25,22,21,26,23,24/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;w6;s7;s1;s2;s1;s3;s9;s11s12;s10s12;s11s13;s6;s7;s16;s2;d4;d8;s4s14;s13s16;s20;s8s15;s5;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s25;/rC:;-.6235,-.7818,0;2.2594,-2.2697,0;3.0125,-1.6117,0;2.3491,-3.2656,0;-.8542,-3.2706,0;-.2307,-4.0524,0;.7581,-3.9033,0;-.309,.9511,0;-.401,-1.7568,0;1,0,0;1.401,-1.7568,0;.5,1.5388,0;1.6235,-.7818,0;.5,-2.1906,0;1.309,.9511,0;-1.843,-3.4196,0;-.596,-4.9833,0;2.2872,.7431,0;-1.5984,-.5593,0;3.9874,-1.8342,0;1.3816,-4.6852,0;2.6195,-.6922,0;1.4135,1.9456,0;-2.5733,-.3368,0;1.1235,-2.9725,0;2.8027,-3.4758,0;1.9402,-3.5534,0;-.6715,-2.8051,0;-.7658,.7477,0;-.559,1.3841,0;-.5122,-2.2442,0;-.901,-1.7568,0;.7831,-.4505,0;1.0101,-1.445,0;.25,1.9719,0;1.9525,-1.1584,0;.1883,-2.5816,0;-1.9175,-2.9252,0;-1.7685,-3.914,0;-2.3374,-3.4941,0;-.1306,-5.1659,0;-1.0615,-4.8006,0;-.7787,-5.4487,0;2.3911,1.2322,0;2.1832,.2541,0;2.7762,.6392,0;-1.7097,-1.0468,0;-1.4872,-.0718,0;-2.9134,-.7033,0;

Duplicates ChEBI4942

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4942.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4942.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4942.sdf

Formula	C₂₀H₂₄O₆
MW	360.41
InChIKey	IWNYNBDVMJGLFZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.43
logP	1.8322
PSA	85.36
MR	93.2308
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.72182
PM7_Total_Energy_ev	-4550.46361
PM7_Electronic_Energy_ev	-38328.257
PM7_Dipole_Debye	6.12512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.709
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	348.25
PM7_COSMO_Volue_cubic_ang	438.84
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	9.709
PM7_Energy_Gap_ev	9.365
PM7_Global_Hardness_ev	4.6825
PM7_Global_Softness_ev	0.21356113187399894
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-1.170625
PM7_Electrophilicity_ev	2.697885985050721
OPENEYE_Name	[(1~{S},2~{S},6~{R},7~{R},12~{R},14~{S})-9-(hydroxymethyl)-14-methyl-5-methylene-4-oxo-3,13-dioxatetracyclo[8.4.0.0^{2,6}.0^{12,14}]tetradec-9-en-7-yl] (~{Z})-2-methylbut-2-enoate
SMILES	C12=C(CC(C3C(=C)C(=O)OC3C1C4(C(C2)O4)C)OC(=O)C(=CC)C)CO
Canonical_SMILES	C/C=C(C(=O)O[C@@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]1([C@@H](C2)O1)C)CO)/C
InChI	1/C20H24O6/c1-5-9(2)18(22)24-13-6-11(8-21)12-7-14-20(4,26-14)16(12)17-15(13)10(3)19(23)25-17/h5,13-17,21H,3,6-8H2,1-2,4H3
InChI_3D	1S/C20H24O6/c1-5-9(2)18(22)24-13-6-11(8-21)12-7-14-20(4,26-14)16(12)17-15(13)10(3)19(23)25-17/h5,13-17,21H,3,6-8H2,1-2,4H3/b9-5-/t13-,14-,15-,16+,17+,20-/m1/s1
AuxInfo	1/0/N:17,18,5,19,6,10,9,20,7,3,2,1,15,13,12,11,14,8,4,16,25,22,21,26,23,24/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;w6;s7;s1;s2;s1;s3;s9;s11s12;s10s12;s11s13;s6;s7;s16;s2;d4;d8;s4s14;s13s16;s20;s8s15;s5;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s25;/rC:;-.6235,-.7818,0;2.2594,-2.2697,0;3.0125,-1.6117,0;2.3491,-3.2656,0;-.8542,-3.2706,0;-.2307,-4.0524,0;.7581,-3.9033,0;-.309,.9511,0;-.401,-1.7568,0;1,0,0;1.401,-1.7568,0;.5,1.5388,0;1.6235,-.7818,0;.5,-2.1906,0;1.309,.9511,0;-1.843,-3.4196,0;-.596,-4.9833,0;2.2872,.7431,0;-1.5984,-.5593,0;3.9874,-1.8342,0;1.3816,-4.6852,0;2.6195,-.6922,0;1.4135,1.9456,0;-2.5733,-.3368,0;1.1235,-2.9725,0;2.8027,-3.4758,0;1.9402,-3.5534,0;-.6715,-2.8051,0;-.7658,.7477,0;-.559,1.3841,0;-.5122,-2.2442,0;-.901,-1.7568,0;.7831,-.4505,0;1.0101,-1.445,0;.25,1.9719,0;1.9525,-1.1584,0;.1883,-2.5816,0;-1.9175,-2.9252,0;-1.7685,-3.914,0;-2.3374,-3.4941,0;-.1306,-5.1659,0;-1.0615,-4.8006,0;-.7787,-5.4487,0;2.3911,1.2322,0;2.1832,.2541,0;2.7762,.6392,0;-1.7097,-1.0468,0;-1.4872,-.0718,0;-2.9134,-.7033,0;
Duplicates	ChEBI4942
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4942.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4942.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4942.sdf