CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186108_t0 (100668)

Formula C₁₉H₂₆O₆

MW 350.41

InChIKey VFZJOUAHKAQPBP-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 2.5648

PSA 111.9

MR 92.9164

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.93704

PM7_Total_Energy_ev -4456.87903

PM7_Electronic_Energy_ev -33943.15697

PM7_Dipole_Debye 3.54988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.35

PM7_LUMO_Energy_ev -1.04

PM7_COSMO_Area_square_ang 375.21

PM7_COSMO_Volue_cubic_ang 429.99

PM7_Electron_Affinity_ev 1.04

PM7_Ionization_Energy_ev 9.35

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -5.195

PM7_Electronigativity_ev 5.195

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 3.2476564380264743

OPENEYE_Name (2~{E},4~{Z})-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]-2-hydroxy-5-methyl-6-oxo-octa-2,4-dienoic acid

SMILES C1(=O)CCC2(C(C1CCC(=O)C(=CC=C(C(=O)O)O)C)CCC2O)C

Canonical_SMILES O=C1CC[C@]2([C@H]([C@@H]1CCC(=O)/C(=CC=C(/C(=O)O)O)/C)CC[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/h3,6,12-13,17,22-23H,4-5,7-10H2,1-2H3,(H,24,25)/f/h24H

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/h3,6,12-13,17,22-23H,4-5,7-10H2,1-2H3,(H,24,25)/b11-3-,16-6+/t12-,13-,17-,19-/m0/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:16,17,2,19,10,3,18,11,8,9,4,12,13,6,1,5,14,7,15,21,20,23,25,24,22/rA:51cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;w2;w3;s4;s5;s1;s8;;s10;s1;s10s12;s11;s9s13s14;s4;s15;s6;s12s18;d1;d6;d7;s5;s7;s14;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;s25;/rC:;1.9449,-4.4857,0;1.6013,-5.4248,0;2.93,-4.3137,0;.6162,-5.5968,0;3.2736,-3.3746,0;-.0253,-4.8297,0;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;3.5715,-5.0809,0;1.9242,2.7457,0;2.6321,-2.6075,0;1.9906,-1.8404,0;-.8653,-.5012,0;4.2587,-3.2026,0;-1.0104,-5.0017,0;.2726,-6.5359,0;.3183,-3.8906,0;4.2093,2.1918,0;1.6242,-4.1022,0;1.922,-5.8084,0;-.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;.5468,-.8811,0;1.3035,.2496,0;2.4905,1.7736,0;3.1879,-5.4016,0;3.9551,-4.7601,0;3.8922,-5.4644,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;2.2485,-2.9282,0;3.0157,-2.2868,0;2.3742,-1.5196,0;1.6071,-2.1611,0;-.22,-6.6219,0;-.0024,-3.507,0;4.2093,2.6918,0;

Duplicates ChEBI186108_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186108_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186108_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186108_t0.sdf

Formula	C₁₉H₂₆O₆
MW	350.41
InChIKey	VFZJOUAHKAQPBP-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	2.5648
PSA	111.9
MR	92.9164
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.93704
PM7_Total_Energy_ev	-4456.87903
PM7_Electronic_Energy_ev	-33943.15697
PM7_Dipole_Debye	3.54988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.35
PM7_LUMO_Energy_ev	-1.04
PM7_COSMO_Area_square_ang	375.21
PM7_COSMO_Volue_cubic_ang	429.99
PM7_Electron_Affinity_ev	1.04
PM7_Ionization_Energy_ev	9.35
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-5.195
PM7_Electronigativity_ev	5.195
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	3.2476564380264743
OPENEYE_Name	(2~{E},4~{Z})-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]-2-hydroxy-5-methyl-6-oxo-octa-2,4-dienoic acid
SMILES	C1(=O)CCC2(C(C1CCC(=O)C(=CC=C(C(=O)O)O)C)CCC2O)C
Canonical_SMILES	O=C1CC[C@]2([C@H]([C@@H]1CCC(=O)/C(=CC=C(/C(=O)O)O)/C)CC[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/h3,6,12-13,17,22-23H,4-5,7-10H2,1-2H3,(H,24,25)/f/h24H
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/h3,6,12-13,17,22-23H,4-5,7-10H2,1-2H3,(H,24,25)/b11-3-,16-6+/t12-,13-,17-,19-/m0/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:16,17,2,19,10,3,18,11,8,9,4,12,13,6,1,5,14,7,15,21,20,23,25,24,22/rA:51cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;w2;w3;s4;s5;s1;s8;;s10;s1;s10s12;s11;s9s13s14;s4;s15;s6;s12s18;d1;d6;d7;s5;s7;s14;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;s25;/rC:;1.9449,-4.4857,0;1.6013,-5.4248,0;2.93,-4.3137,0;.6162,-5.5968,0;3.2736,-3.3746,0;-.0253,-4.8297,0;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;3.5715,-5.0809,0;1.9242,2.7457,0;2.6321,-2.6075,0;1.9906,-1.8404,0;-.8653,-.5012,0;4.2587,-3.2026,0;-1.0104,-5.0017,0;.2726,-6.5359,0;.3183,-3.8906,0;4.2093,2.1918,0;1.6242,-4.1022,0;1.922,-5.8084,0;-.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;.5468,-.8811,0;1.3035,.2496,0;2.4905,1.7736,0;3.1879,-5.4016,0;3.9551,-4.7601,0;3.8922,-5.4644,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;2.2485,-2.9282,0;3.0157,-2.2868,0;2.3742,-1.5196,0;1.6071,-2.1611,0;-.22,-6.6219,0;-.0024,-3.507,0;4.2093,2.6918,0;
Duplicates	ChEBI186108_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186108_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186108_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186108_t0.sdf