CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9956 (4563)

Formula C₁₅H₂₀O₄

MW 264.32

InChIKey GKYRUDQNQRLJRF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.0835

PSA 52.6

MR 69.713

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.53152

PM7_Total_Energy_ev -3293.53687

PM7_Electronic_Energy_ev -23954.4948

PM7_Dipole_Debye 3.81773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.524

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 270.27

PM7_COSMO_Volue_cubic_ang 320.57

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 10.524

PM7_Energy_Gap_ev 10.043

PM7_Global_Hardness_ev 5.0215

PM7_Global_Softness_ev 0.19914368216668327

PM7_Chemical_Potential_ev -5.5025

PM7_Electronigativity_ev 5.5025

PM7_Back_Donation_Energy_ev -1.255375

PM7_Electrophilicity_ev 3.014787040724883

OPENEYE_Name (1~{S},3~{R},7~{S},9~{R},10~{S})-1,9-dimethyl-4-methylene-6,13-dioxatricyclo[8.4.0.0^{3,7}]tetradecane-5,12-dione

SMILES C1(=C)C(=O)OC2C1CC3(COC(=O)CC3C(C2)C)C

Canonical_SMILES O=C1OC[C@@]2([C@@H](C1)[C@H](C)C[C@H]1[C@H](C2)C(=C)C(=O)O1)C

InChI 1/C15H20O4/c1-8-4-12-10(9(2)14(17)19-12)6-15(3)7-18-13(16)5-11(8)15/h8,10-12H,2,4-7H2,1,3H3

InChI_3D 1S/C15H20O4/c1-8-4-12-10(9(2)14(17)19-12)6-15(3)7-18-13(16)5-11(8)15/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12+,15-/m1/s1

AuxInfo 1/0/N:14,4,15,7,5,6,8,11,1,9,10,12,3,2,13,17,16,19,18/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;s3;;;;s1s6;s5;s7s10;s7s9;s6s8s10;s11;s13;d2;d3;s2s12;s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;-.309,-.9511,0;4.4899,1.3984,0;-.5878,.809,0;4.2094,.4385,0;1.5509,.8346,0;2.2453,-1.3024,0;2.8273,1.8841,0;1,0,0;3.2379,.2014,0;3.1037,-.7895,0;1.309,-.9511,0;2.5469,.9242,0;3.6445,-2.4539,0;3.5184,1.1613,0;-1.2601,-1.2601,0;5.4613,1.6355,0;.5,-1.5388,0;3.7988,2.1212,0;-1.085,.7568,0;-.3844,1.2658,0;4.7064,.3838,0;4.2418,-.0605,0;1.0828,1.0103,0;1.618,1.33,0;2.5908,-1.6638,0;1.9698,-1.7197,0;2.3303,1.9388,0;2.7949,2.383,0;1.4955,-.0671,0;2.7624,.0469,0;3.6017,-.7447,0;.8335,-.7965,0;4.12,-2.2994,0;3.169,-2.6084,0;3.799,-2.9294,0;3.3998,1.647,0;3.6369,.6755,0;4.0041,1.2798,0;

Duplicates ChEBI9956

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9956.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9956.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9956.sdf

Formula	C₁₅H₂₀O₄
MW	264.32
InChIKey	GKYRUDQNQRLJRF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.0835
PSA	52.6
MR	69.713
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.53152
PM7_Total_Energy_ev	-3293.53687
PM7_Electronic_Energy_ev	-23954.4948
PM7_Dipole_Debye	3.81773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.524
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	270.27
PM7_COSMO_Volue_cubic_ang	320.57
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	10.524
PM7_Energy_Gap_ev	10.043
PM7_Global_Hardness_ev	5.0215
PM7_Global_Softness_ev	0.19914368216668327
PM7_Chemical_Potential_ev	-5.5025
PM7_Electronigativity_ev	5.5025
PM7_Back_Donation_Energy_ev	-1.255375
PM7_Electrophilicity_ev	3.014787040724883
OPENEYE_Name	(1~{S},3~{R},7~{S},9~{R},10~{S})-1,9-dimethyl-4-methylene-6,13-dioxatricyclo[8.4.0.0^{3,7}]tetradecane-5,12-dione
SMILES	C1(=C)C(=O)OC2C1CC3(COC(=O)CC3C(C2)C)C
Canonical_SMILES	O=C1OC[C@@]2([C@@H](C1)[C@H](C)C[C@H]1[C@H](C2)C(=C)C(=O)O1)C
InChI	1/C15H20O4/c1-8-4-12-10(9(2)14(17)19-12)6-15(3)7-18-13(16)5-11(8)15/h8,10-12H,2,4-7H2,1,3H3
InChI_3D	1S/C15H20O4/c1-8-4-12-10(9(2)14(17)19-12)6-15(3)7-18-13(16)5-11(8)15/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12+,15-/m1/s1
AuxInfo	1/0/N:14,4,15,7,5,6,8,11,1,9,10,12,3,2,13,17,16,19,18/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;s3;;;;s1s6;s5;s7s10;s7s9;s6s8s10;s11;s13;d2;d3;s2s12;s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;-.309,-.9511,0;4.4899,1.3984,0;-.5878,.809,0;4.2094,.4385,0;1.5509,.8346,0;2.2453,-1.3024,0;2.8273,1.8841,0;1,0,0;3.2379,.2014,0;3.1037,-.7895,0;1.309,-.9511,0;2.5469,.9242,0;3.6445,-2.4539,0;3.5184,1.1613,0;-1.2601,-1.2601,0;5.4613,1.6355,0;.5,-1.5388,0;3.7988,2.1212,0;-1.085,.7568,0;-.3844,1.2658,0;4.7064,.3838,0;4.2418,-.0605,0;1.0828,1.0103,0;1.618,1.33,0;2.5908,-1.6638,0;1.9698,-1.7197,0;2.3303,1.9388,0;2.7949,2.383,0;1.4955,-.0671,0;2.7624,.0469,0;3.6017,-.7447,0;.8335,-.7965,0;4.12,-2.2994,0;3.169,-2.6084,0;3.799,-2.9294,0;3.3998,1.647,0;3.6369,.6755,0;4.0041,1.2798,0;
Duplicates	ChEBI9956
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9956.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9956.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9956.sdf