CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5826 (2512)

Formula C₁₅H₂₂O₅

MW 282.34

InChIKey PYINVOHSOZSEPB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 1.1937

PSA 75.99

MR 71.8366

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.09253

PM7_Total_Energy_ev -3616.19765

PM7_Electronic_Energy_ev -27477.89561

PM7_Dipole_Debye 4.02944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.471

PM7_LUMO_Energy_ev -0.243

PM7_COSMO_Area_square_ang 279.79

PM7_COSMO_Volue_cubic_ang 338.8

PM7_Electron_Affinity_ev 0.243

PM7_Ionization_Energy_ev 10.471

PM7_Energy_Gap_ev 10.228

PM7_Global_Hardness_ev 5.114

PM7_Global_Softness_ev 0.19554165037152912

PM7_Chemical_Potential_ev -5.357

PM7_Electronigativity_ev 5.357

PM7_Back_Donation_Energy_ev -1.2785

PM7_Electrophilicity_ev 2.8057732694563944

OPENEYE_Name (1~{S},3~{R},7~{R},9~{R},10~{S},12~{R},14~{R})-12,14-dihydroxy-1,9-dimethyl-4-methylene-6,13-dioxatricyclo[8.4.0.0^{3,7}]tetradecan-5-one

SMILES C1(=C)C(=O)OC2C1CC3(C(CC(OC3O)O)C(C2)C)C

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

InChI 1/C15H22O5/c1-7-4-11-9(8(2)13(17)19-11)6-15(3)10(7)5-12(16)20-14(15)18/h7,9-12,14,16,18H,2,4-6H2,1,3H3

InChI_3D 1S/C15H22O5/c1-7-4-11-9(8(2)13(17)19-11)6-15(3)10(7)5-12(16)20-14(15)18/h7,9-12,14,16,18H,2,4-6H2,1,3H3/t7-,9-,10+,11-,12-,14-,15+/m1/s1

AuxInfo 1/0/N:14,3,15,6,5,4,9,1,7,8,10,11,2,12,13,19,16,20,17,18/rA:42cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;s1s4;s5;s6s8;s6s7;s5;;s4s8s12;s9;s13;d2;s2s10;s11s12;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s19;s20;/rC:;-.309,-.9511,0;-.5878,.809,0;1.5509,.8346,0;4.2094,.4385,0;2.2453,-1.3024,0;1,0,0;3.2379,.2014,0;3.1037,-.7895,0;1.309,-.9511,0;4.4899,1.3984,0;2.8273,1.8841,0;2.5469,.9242,0;3.6445,-2.4539,0;3.5184,1.1613,0;-1.2601,-1.2601,0;.5,-1.5388,0;3.7988,2.1212,0;6.0589,.6234,0;2.7625,2.882,0;-1.085,.7568,0;-.3844,1.2658,0;1.0828,1.0103,0;1.618,1.33,0;4.7064,.3838,0;4.2418,-.0605,0;2.5908,-1.6638,0;1.9698,-1.7197,0;1.4955,-.0671,0;2.7624,.0469,0;3.6017,-.7447,0;.8335,-.7965,0;4.7858,1.8014,0;2.3303,1.9388,0;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;6.4748,.9009,0;3.1784,3.1595,0;

Duplicates ChEBI5826

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5826.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5826.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5826.sdf

Formula	C₁₅H₂₂O₅
MW	282.34
InChIKey	PYINVOHSOZSEPB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	1.1937
PSA	75.99
MR	71.8366
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.09253
PM7_Total_Energy_ev	-3616.19765
PM7_Electronic_Energy_ev	-27477.89561
PM7_Dipole_Debye	4.02944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.471
PM7_LUMO_Energy_ev	-0.243
PM7_COSMO_Area_square_ang	279.79
PM7_COSMO_Volue_cubic_ang	338.8
PM7_Electron_Affinity_ev	0.243
PM7_Ionization_Energy_ev	10.471
PM7_Energy_Gap_ev	10.228
PM7_Global_Hardness_ev	5.114
PM7_Global_Softness_ev	0.19554165037152912
PM7_Chemical_Potential_ev	-5.357
PM7_Electronigativity_ev	5.357
PM7_Back_Donation_Energy_ev	-1.2785
PM7_Electrophilicity_ev	2.8057732694563944
OPENEYE_Name	(1~{S},3~{R},7~{R},9~{R},10~{S},12~{R},14~{R})-12,14-dihydroxy-1,9-dimethyl-4-methylene-6,13-dioxatricyclo[8.4.0.0^{3,7}]tetradecan-5-one
SMILES	C1(=C)C(=O)OC2C1CC3(C(CC(OC3O)O)C(C2)C)C
Canonical_SMILES	O[C@@H]1O[C@@H](O)[C@@]2([C@@H](C1)[C@H](C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1)C
InChI	1/C15H22O5/c1-7-4-11-9(8(2)13(17)19-11)6-15(3)10(7)5-12(16)20-14(15)18/h7,9-12,14,16,18H,2,4-6H2,1,3H3
InChI_3D	1S/C15H22O5/c1-7-4-11-9(8(2)13(17)19-11)6-15(3)10(7)5-12(16)20-14(15)18/h7,9-12,14,16,18H,2,4-6H2,1,3H3/t7-,9-,10+,11-,12-,14-,15+/m1/s1
AuxInfo	1/0/N:14,3,15,6,5,4,9,1,7,8,10,11,2,12,13,19,16,20,17,18/rA:42cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;s1s4;s5;s6s8;s6s7;s5;;s4s8s12;s9;s13;d2;s2s10;s11s12;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s19;s20;/rC:;-.309,-.9511,0;-.5878,.809,0;1.5509,.8346,0;4.2094,.4385,0;2.2453,-1.3024,0;1,0,0;3.2379,.2014,0;3.1037,-.7895,0;1.309,-.9511,0;4.4899,1.3984,0;2.8273,1.8841,0;2.5469,.9242,0;3.6445,-2.4539,0;3.5184,1.1613,0;-1.2601,-1.2601,0;.5,-1.5388,0;3.7988,2.1212,0;6.0589,.6234,0;2.7625,2.882,0;-1.085,.7568,0;-.3844,1.2658,0;1.0828,1.0103,0;1.618,1.33,0;4.7064,.3838,0;4.2418,-.0605,0;2.5908,-1.6638,0;1.9698,-1.7197,0;1.4955,-.0671,0;2.7624,.0469,0;3.6017,-.7447,0;.8335,-.7965,0;4.7858,1.8014,0;2.3303,1.9388,0;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;6.4748,.9009,0;3.1784,3.1595,0;
Duplicates	ChEBI5826
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5826.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5826.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5826.sdf