CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2850 (865)

Formula C₁₇H₂₀O₅

MW 304.34

InChIKey IJNUSISHBLGZMG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 1.9135

PSA 65.13

MR 78.122

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.5078

PM7_Total_Energy_ev -3833.32

PM7_Electronic_Energy_ev -29165.67631

PM7_Dipole_Debye 4.00833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.642

PM7_LUMO_Energy_ev -0.328

PM7_COSMO_Area_square_ang 307.24

PM7_COSMO_Volue_cubic_ang 363.94

PM7_Electron_Affinity_ev 0.328

PM7_Ionization_Energy_ev 9.642

PM7_Energy_Gap_ev 9.314

PM7_Global_Hardness_ev 4.657

PM7_Global_Softness_ev 0.21473051320592657

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -1.16425

PM7_Electrophilicity_ev 2.668050783766373

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

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

Canonical_SMILES CC(=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)C

InChI 1/C17H20O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h11-15H,2,5-6H2,1,3-4H3

InChI_3D 1S/C17H20O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h11-15H,2,5-6H2,1,3-4H3/t11-,12+,13+,14-,15-,17+/m0/s1

AuxInfo 1/0/N:15,5,16,17,8,7,2,3,6,1,13,11,10,9,12,4,14,19,18,22,20,21/rA:42cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;s1;s2;s1;s3;s7;s9s10;s8s10;s9s11;s2;s6;s14;d4;d6;s4s12;s11s14;s6s13;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;-.6235,-.7818,0;2.2594,-2.2697,0;3.0125,-1.6117,0;2.3491,-3.2656,0;.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;-1.5984,-.5593,0;1.3816,-4.6852,0;2.2872,.7431,0;3.9874,-1.8342,0;-.2307,-4.0524,0;2.6195,-.6922,0;1.4135,1.9456,0;1.1235,-2.9725,0;2.8027,-3.4758,0;1.9402,-3.5534,0;-.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;-1.7097,-1.0468,0;-2.0859,-.4481,0;-1.4872,-.0718,0;.9907,-4.9969,0;1.7726,-4.3734,0;1.6934,-5.0761,0;2.3911,1.2322,0;2.1832,.2541,0;2.7762,.6392,0;

Duplicates ChEBI2850

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2850.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2850.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2850.sdf

Formula	C₁₇H₂₀O₅
MW	304.34
InChIKey	IJNUSISHBLGZMG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	1.9135
PSA	65.13
MR	78.122
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.5078
PM7_Total_Energy_ev	-3833.32
PM7_Electronic_Energy_ev	-29165.67631
PM7_Dipole_Debye	4.00833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.642
PM7_LUMO_Energy_ev	-0.328
PM7_COSMO_Area_square_ang	307.24
PM7_COSMO_Volue_cubic_ang	363.94
PM7_Electron_Affinity_ev	0.328
PM7_Ionization_Energy_ev	9.642
PM7_Energy_Gap_ev	9.314
PM7_Global_Hardness_ev	4.657
PM7_Global_Softness_ev	0.21473051320592657
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-1.16425
PM7_Electrophilicity_ev	2.668050783766373
OPENEYE_Name	[(1~{S},2~{S},6~{R},7~{S},12~{R},14~{S})-9,14-dimethyl-5-methylene-4-oxo-3,13-dioxatetracyclo[8.4.0.0^{2,6}.0^{12,14}]tetradec-9-en-7-yl] acetate
SMILES	C12=C(CC(C3C(=C)C(=O)OC3C1C4(C(C2)O4)C)OC(=O)C)C
Canonical_SMILES	CC(=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)C
InChI	1/C17H20O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h11-15H,2,5-6H2,1,3-4H3
InChI_3D	1S/C17H20O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h11-15H,2,5-6H2,1,3-4H3/t11-,12+,13+,14-,15-,17+/m0/s1
AuxInfo	1/0/N:15,5,16,17,8,7,2,3,6,1,13,11,10,9,12,4,14,19,18,22,20,21/rA:42cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;s1;s2;s1;s3;s7;s9s10;s8s10;s9s11;s2;s6;s14;d4;d6;s4s12;s11s14;s6s13;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;-.6235,-.7818,0;2.2594,-2.2697,0;3.0125,-1.6117,0;2.3491,-3.2656,0;.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;-1.5984,-.5593,0;1.3816,-4.6852,0;2.2872,.7431,0;3.9874,-1.8342,0;-.2307,-4.0524,0;2.6195,-.6922,0;1.4135,1.9456,0;1.1235,-2.9725,0;2.8027,-3.4758,0;1.9402,-3.5534,0;-.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;-1.7097,-1.0468,0;-2.0859,-.4481,0;-1.4872,-.0718,0;.9907,-4.9969,0;1.7726,-4.3734,0;1.6934,-5.0761,0;2.3911,1.2322,0;2.1832,.2541,0;2.7762,.6392,0;
Duplicates	ChEBI2850
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2850.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2850.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2850.sdf