CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181848_s0 (97239)

Formula C₁₅H₁₆O₄

MW 260.29

InChIKey IQFFYNSHANWLIR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 1.5509

PSA 55.9

MR 67.423

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.94519

PM7_Total_Energy_ev -3237.53042

PM7_Electronic_Energy_ev -23011.93129

PM7_Dipole_Debye 7.83685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.805

PM7_LUMO_Energy_ev -0.342

PM7_COSMO_Area_square_ang 263.65

PM7_COSMO_Volue_cubic_ang 305.69

PM7_Electron_Affinity_ev 0.342

PM7_Ionization_Energy_ev 9.805

PM7_Energy_Gap_ev 9.463

PM7_Global_Hardness_ev 4.7315

PM7_Global_Softness_ev 0.2113494663425975

PM7_Chemical_Potential_ev -5.0735

PM7_Electronigativity_ev 5.0735

PM7_Back_Donation_Energy_ev -1.182875

PM7_Electrophilicity_ev 2.720110139490648

OPENEYE_Name (1~{R},2~{S},6~{R},12~{S},14~{S})-9,14-dimethyl-5-methylene-3,13-dioxatetracyclo[8.4.0.0^{2,6}.0^{12,14}]tetradec-9-ene-4,11-dione

SMILES C12=C(CCC3C(=C)C(=O)OC3C1C4(C(C2=O)O4)C)C

Canonical_SMILES C=C1C(=O)O[C@H]2[C@@H]1CCC(=C1[C@H]2[C@]2(C)O[C@@H]2C1=O)C

InChI 1/C15H16O4/c1-6-4-5-8-7(2)14(17)18-12(8)10-9(6)11(16)13-15(10,3)19-13/h8,10,12-13H,2,4-5H2,1,3H3

InChI_3D 1S/C15H16O4/c1-6-4-5-8-7(2)14(17)18-12(8)10-9(6)11(16)13-15(10,3)19-13/h8,10,12-13H,2,4-5H2,1,3H3/t8-,10-,12+,13-,15+/m1/s1

AuxInfo 1/0/N:14,6,15,7,8,2,3,10,1,9,4,12,11,5,13,16,17,18,19/rA:35cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;d3;s2;s7;s1;s3s8;s4;s9s10;s9s11;s2;s13;d4;d5;s5s12;s11s13;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;-.6235,-.7818,0;2.2594,-2.2697,0;-.309,.9511,0;3.0125,-1.6117,0;2.3491,-3.2656,0;-.401,-1.7568,0;.5,-2.1906,0;1,0,0;1.401,-1.7568,0;.5,1.5388,0;1.6235,-.7818,0;1.309,.9511,0;-1.5984,-.5593,0;2.2872,.7431,0;-1.2601,1.2601,0;3.9874,-1.8342,0;2.6195,-.6922,0;1.4135,1.9456,0;2.8027,-3.4758,0;1.9402,-3.5534,0;-.5122,-2.2442,0;-.901,-1.7568,0;.8117,-2.5816,0;.1883,-2.5816,0;.7831,-.4505,0;1.0101,-1.445,0;.25,1.9719,0;1.9525,-1.1584,0;-1.7097,-1.0468,0;-2.0859,-.4481,0;-1.4872,-.0718,0;2.3911,1.2322,0;2.1832,.2541,0;2.7762,.6392,0;

Duplicates ChEBI181848_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181848_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181848_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181848_s0.sdf

Formula	C₁₅H₁₆O₄
MW	260.29
InChIKey	IQFFYNSHANWLIR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	1.5509
PSA	55.9
MR	67.423
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.94519
PM7_Total_Energy_ev	-3237.53042
PM7_Electronic_Energy_ev	-23011.93129
PM7_Dipole_Debye	7.83685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.805
PM7_LUMO_Energy_ev	-0.342
PM7_COSMO_Area_square_ang	263.65
PM7_COSMO_Volue_cubic_ang	305.69
PM7_Electron_Affinity_ev	0.342
PM7_Ionization_Energy_ev	9.805
PM7_Energy_Gap_ev	9.463
PM7_Global_Hardness_ev	4.7315
PM7_Global_Softness_ev	0.2113494663425975
PM7_Chemical_Potential_ev	-5.0735
PM7_Electronigativity_ev	5.0735
PM7_Back_Donation_Energy_ev	-1.182875
PM7_Electrophilicity_ev	2.720110139490648
OPENEYE_Name	(1~{R},2~{S},6~{R},12~{S},14~{S})-9,14-dimethyl-5-methylene-3,13-dioxatetracyclo[8.4.0.0^{2,6}.0^{12,14}]tetradec-9-ene-4,11-dione
SMILES	C12=C(CCC3C(=C)C(=O)OC3C1C4(C(C2=O)O4)C)C
Canonical_SMILES	C=C1C(=O)O[C@H]2[C@@H]1CCC(=C1[C@H]2[C@]2(C)O[C@@H]2C1=O)C
InChI	1/C15H16O4/c1-6-4-5-8-7(2)14(17)18-12(8)10-9(6)11(16)13-15(10,3)19-13/h8,10,12-13H,2,4-5H2,1,3H3
InChI_3D	1S/C15H16O4/c1-6-4-5-8-7(2)14(17)18-12(8)10-9(6)11(16)13-15(10,3)19-13/h8,10,12-13H,2,4-5H2,1,3H3/t8-,10-,12+,13-,15+/m1/s1
AuxInfo	1/0/N:14,6,15,7,8,2,3,10,1,9,4,12,11,5,13,16,17,18,19/rA:35cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;d3;s2;s7;s1;s3s8;s4;s9s10;s9s11;s2;s13;d4;d5;s5s12;s11s13;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;-.6235,-.7818,0;2.2594,-2.2697,0;-.309,.9511,0;3.0125,-1.6117,0;2.3491,-3.2656,0;-.401,-1.7568,0;.5,-2.1906,0;1,0,0;1.401,-1.7568,0;.5,1.5388,0;1.6235,-.7818,0;1.309,.9511,0;-1.5984,-.5593,0;2.2872,.7431,0;-1.2601,1.2601,0;3.9874,-1.8342,0;2.6195,-.6922,0;1.4135,1.9456,0;2.8027,-3.4758,0;1.9402,-3.5534,0;-.5122,-2.2442,0;-.901,-1.7568,0;.8117,-2.5816,0;.1883,-2.5816,0;.7831,-.4505,0;1.0101,-1.445,0;.25,1.9719,0;1.9525,-1.1584,0;-1.7097,-1.0468,0;-2.0859,-.4481,0;-1.4872,-.0718,0;2.3911,1.2322,0;2.1832,.2541,0;2.7762,.6392,0;
Duplicates	ChEBI181848_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181848_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181848_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181848_s0.sdf