CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186108_t1 (100669)

Formula C₁₉H₂₅O₆

MW 349.4

InChIKey PAPYZGVUTPWUFW-VXTRQHCMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 1.938

PSA 108.74

MR 92.0186

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.69215

PM7_Total_Energy_ev -4445.60285

PM7_Electronic_Energy_ev -36103.37489

PM7_Dipole_Debye 12.37449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.116

PM7_LUMO_Energy_ev 2.785

PM7_COSMO_Area_square_ang 345.1

PM7_COSMO_Volue_cubic_ang 434.21

PM7_Electron_Affinity_ev -2.785

PM7_Ionization_Energy_ev 5.116

PM7_Energy_Gap_ev 7.901

PM7_Global_Hardness_ev 3.9505

PM7_Global_Softness_ev 0.25313251487153526

PM7_Chemical_Potential_ev -1.1655

PM7_Electronigativity_ev 1.1655

PM7_Back_Donation_Energy_ev -0.987625

PM7_Electrophilicity_ev 0.17192637007973674

OPENEYE_Name (~{E},5~{R})-8-[(1~{S},3~{a}~{S},4~{S},7~{a}~{S})-1-hydroxy-7~{a}-methyl-5-oxo-2,3,3~{a},4,6,7-hexahydro-1~{H}-inden-4-yl]-5-methyl-2,6-dioxo-oct-3-enoate

SMILES C1(=O)CCC2(C(C1CCC(=O)C(C=CC(=O)C(=O)[O-])C)CCC2O)C

Canonical_SMILES O=C([C@@H](/C=C/C(=O)C(=O)O)C)CC[C@@H]1C(=O)CC[C@]2([C@H]1CC[C@@H]2O)C

InChI 1/C19H26O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,11-13,17,23H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/fC19H25O6/q-1

InChI_3D 1S/C19H26O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,11-13,17,23H,4-5,7-10H2,1-2H3,(H,24,25)/b6-3+/t11-,12+,13+,17+,19+/m1/s1

AuxInfo 1/1/N:16,17,2,19,10,3,18,11,8,9,4,12,13,6,1,5,14,7,15,21,20,23,25,22,24/E:(24,25)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s2;s3;s4;s5;s1;s8;;s10;s1;s10s12;s11;s9s13s14;s4;s15;s6;s12s18;d1;d6;d7;d5;s7;s14;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s25;/rC:;-3.0289,-2.4509,0;-3.3714,-1.5114,0;-2.044,-2.624,0;-4.3563,-1.3383,0;-1.0591,-2.7971,0;-4.6989,-.3988,0;0,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;3.2858,.5022,0;.868,-.4979,0;1.736,-.0013,0;2.6938,1.3168,0;1.736,1.0058,0;-2.2171,-3.6089,0;1.9242,2.7457,0;-.4167,-2.0307,0;.2256,-1.2643,0;-.8653,-.5012,0;-.7165,-3.7366,0;-4.0565,.3676,0;-4.9987,-2.1047,0;-5.6838,-.2257,0;4.2093,2.1918,0;-3.3501,-2.8341,0;-3.0503,-1.1282,0;-1.9574,-2.1316,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.1887,-.8815,0;1.3035,.2496,0;2.4905,1.7736,0;-1.7246,-3.6955,0;-2.7095,-3.5224,0;-2.3036,-4.1014,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;-.7999,-1.7095,0;-.0335,-2.3519,0;.6088,-1.5855,0;-.1576,-.9431,0;4.2093,2.6918,0;

Duplicates ChEBI186108_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186108_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186108_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186108_t1.sdf

Formula	C₁₉H₂₅O₆
MW	349.4
InChIKey	PAPYZGVUTPWUFW-VXTRQHCMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	1.938
PSA	108.74
MR	92.0186
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.69215
PM7_Total_Energy_ev	-4445.60285
PM7_Electronic_Energy_ev	-36103.37489
PM7_Dipole_Debye	12.37449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.116
PM7_LUMO_Energy_ev	2.785
PM7_COSMO_Area_square_ang	345.1
PM7_COSMO_Volue_cubic_ang	434.21
PM7_Electron_Affinity_ev	-2.785
PM7_Ionization_Energy_ev	5.116
PM7_Energy_Gap_ev	7.901
PM7_Global_Hardness_ev	3.9505
PM7_Global_Softness_ev	0.25313251487153526
PM7_Chemical_Potential_ev	-1.1655
PM7_Electronigativity_ev	1.1655
PM7_Back_Donation_Energy_ev	-0.987625
PM7_Electrophilicity_ev	0.17192637007973674
OPENEYE_Name	(~{E},5~{R})-8-[(1~{S},3~{a}~{S},4~{S},7~{a}~{S})-1-hydroxy-7~{a}-methyl-5-oxo-2,3,3~{a},4,6,7-hexahydro-1~{H}-inden-4-yl]-5-methyl-2,6-dioxo-oct-3-enoate
SMILES	C1(=O)CCC2(C(C1CCC(=O)C(C=CC(=O)C(=O)[O-])C)CCC2O)C
Canonical_SMILES	O=C([C@@H](/C=C/C(=O)C(=O)O)C)CC[C@@H]1C(=O)CC[C@]2([C@H]1CC[C@@H]2O)C
InChI	1/C19H26O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,11-13,17,23H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/fC19H25O6/q-1
InChI_3D	1S/C19H26O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,11-13,17,23H,4-5,7-10H2,1-2H3,(H,24,25)/b6-3+/t11-,12+,13+,17+,19+/m1/s1
AuxInfo	1/1/N:16,17,2,19,10,3,18,11,8,9,4,12,13,6,1,5,14,7,15,21,20,23,25,22,24/E:(24,25)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s2;s3;s4;s5;s1;s8;;s10;s1;s10s12;s11;s9s13s14;s4;s15;s6;s12s18;d1;d6;d7;d5;s7;s14;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s25;/rC:;-3.0289,-2.4509,0;-3.3714,-1.5114,0;-2.044,-2.624,0;-4.3563,-1.3383,0;-1.0591,-2.7971,0;-4.6989,-.3988,0;0,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;3.2858,.5022,0;.868,-.4979,0;1.736,-.0013,0;2.6938,1.3168,0;1.736,1.0058,0;-2.2171,-3.6089,0;1.9242,2.7457,0;-.4167,-2.0307,0;.2256,-1.2643,0;-.8653,-.5012,0;-.7165,-3.7366,0;-4.0565,.3676,0;-4.9987,-2.1047,0;-5.6838,-.2257,0;4.2093,2.1918,0;-3.3501,-2.8341,0;-3.0503,-1.1282,0;-1.9574,-2.1316,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.1887,-.8815,0;1.3035,.2496,0;2.4905,1.7736,0;-1.7246,-3.6955,0;-2.7095,-3.5224,0;-2.3036,-4.1014,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;-.7999,-1.7095,0;-.0335,-2.3519,0;.6088,-1.5855,0;-.1576,-.9431,0;4.2093,2.6918,0;
Duplicates	ChEBI186108_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186108_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186108_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186108_t1.sdf