CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186071 (100632)

Formula C₂₂H₃₄O₆

MW 394.51

InChIKey AGFIBXIWRJTBJA-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 2.8965

PSA 107.22

MR 110.2

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.34545

PM7_Total_Energy_ev -4932.46322

PM7_Electronic_Energy_ev -43462.83626

PM7_Dipole_Debye 4.76488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.736

PM7_LUMO_Energy_ev 0.702

PM7_COSMO_Area_square_ang 410.87

PM7_COSMO_Volue_cubic_ang 528.86

PM7_Electron_Affinity_ev -0.702

PM7_Ionization_Energy_ev 9.736

PM7_Energy_Gap_ev 10.438

PM7_Global_Hardness_ev 5.219

PM7_Global_Softness_ev 0.19160758766047137

PM7_Chemical_Potential_ev -4.517

PM7_Electronigativity_ev 4.517

PM7_Back_Donation_Energy_ev -1.30475

PM7_Electrophilicity_ev 1.9547124928147155

OPENEYE_Name (4~{Z},7~{Z},10~{S})-10-hydroxy-10-[(2~{R},4~{S},5~{S})-4-hydroxy-5-[(1~{E},3~{R},5~{Z})-3-hydroxyocta-1,5-dienyl]tetrahydrofuran-2-yl]deca-4,7-dienoic acid

SMILES C(=CC(CC=CCC)O)C1C(CC(O1)C(CC=CCC=CCCC(=O)O)O)O

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

InChI 1/C22H34O6/c1-2-3-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H34O6/c1-2-3-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19+,20+,21-/m1/s1

AuxInfo 1/1/N:14,16,7,15,3,4,5,8,6,17,18,19,20,2,1,10,21,22,12,11,13,9,27,28,26,23,25,24/E:(26,27)/F:14,16,7,15,3,4,5,8,6,17,18,19,20,2,1,10,21,22,12,11,13,9,27,28,26,25,23,24/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;s1;s10s11;s10;;s3s4;s7s14;s5;s8;s6;s9s17;s2s18;s13s19;d9;s11s13;s9;s12;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s26;s27;s28;/rC:1.8142,1.8173,0;2.8142,1.8162,0;-5.6659,-2.3782,0;-3.8383,-1.5659,0;-5.771,-3.3727,0;-3.7332,-.5714,0;5.9127,2.179,0;5.0461,1.6799,0;-8.5124,-4.5913,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;7.6437,1.1771,0;-4.7521,-1.9721,0;6.7782,1.678,0;-6.6848,-3.7789,0;4.1806,2.1808,0;-2.8194,-.1652,0;-7.5986,-4.1851,0;3.3151,2.6817,0;-1.9056,.241,0;-8.6175,-5.5857,0;.5008,1.5426,0;-9.3211,-4.003,0;2.7127,-.3666,0;2.4496,3.1826,0;-2.3118,1.1548,0;1.5647,2.2506,0;3.0638,1.3829,0;-6.0702,-2.0841,0;-3.434,-1.86,0;-5.3667,-3.6668,0;-4.1375,-.2773,0;5.9132,2.679,0;5.0456,1.1799,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.5571,1.3845,0;7.3932,.7444,0;7.8941,1.6099,0;8.0764,.9267,0;-4.549,-2.4289,0;-4.9552,-1.5152,0;6.5277,1.2453,0;7.0286,2.1108,0;-6.8879,-3.322,0;-6.4817,-4.2358,0;4.4311,2.6135,0;3.9302,1.7481,0;-2.6163,-.6221,0;-3.0225,.2917,0;-7.3955,-4.642,0;-7.8017,-3.7282,0;3.5656,3.1145,0;-1.7025,-.2159,0;-9.778,-4.2061,0;2.8664,-.8424,0;2.4502,3.6826,0;-2.0177,1.5591,0;

Duplicates ChEBI186071

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186071.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186071.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186071.sdf

Formula	C₂₂H₃₄O₆
MW	394.51
InChIKey	AGFIBXIWRJTBJA-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	2.8965
PSA	107.22
MR	110.2
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.34545
PM7_Total_Energy_ev	-4932.46322
PM7_Electronic_Energy_ev	-43462.83626
PM7_Dipole_Debye	4.76488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.736
PM7_LUMO_Energy_ev	0.702
PM7_COSMO_Area_square_ang	410.87
PM7_COSMO_Volue_cubic_ang	528.86
PM7_Electron_Affinity_ev	-0.702
PM7_Ionization_Energy_ev	9.736
PM7_Energy_Gap_ev	10.438
PM7_Global_Hardness_ev	5.219
PM7_Global_Softness_ev	0.19160758766047137
PM7_Chemical_Potential_ev	-4.517
PM7_Electronigativity_ev	4.517
PM7_Back_Donation_Energy_ev	-1.30475
PM7_Electrophilicity_ev	1.9547124928147155
OPENEYE_Name	(4~{Z},7~{Z},10~{S})-10-hydroxy-10-[(2~{R},4~{S},5~{S})-4-hydroxy-5-[(1~{E},3~{R},5~{Z})-3-hydroxyocta-1,5-dienyl]tetrahydrofuran-2-yl]deca-4,7-dienoic acid
SMILES	C(=CC(CC=CCC)O)C1C(CC(O1)C(CC=CCC=CCCC(=O)O)O)O
Canonical_SMILES	CC/C=CC[C@H](/C=C/[C@@H]1O[C@H](C[C@@H]1O)[C@H](C/C=CC/C=CCCC(=O)O)O)O
InChI	1/C22H34O6/c1-2-3-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H34O6/c1-2-3-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19+,20+,21-/m1/s1
AuxInfo	1/1/N:14,16,7,15,3,4,5,8,6,17,18,19,20,2,1,10,21,22,12,11,13,9,27,28,26,23,25,24/E:(26,27)/F:14,16,7,15,3,4,5,8,6,17,18,19,20,2,1,10,21,22,12,11,13,9,27,28,26,25,23,24/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;s1;s10s11;s10;;s3s4;s7s14;s5;s8;s6;s9s17;s2s18;s13s19;d9;s11s13;s9;s12;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s26;s27;s28;/rC:1.8142,1.8173,0;2.8142,1.8162,0;-5.6659,-2.3782,0;-3.8383,-1.5659,0;-5.771,-3.3727,0;-3.7332,-.5714,0;5.9127,2.179,0;5.0461,1.6799,0;-8.5124,-4.5913,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;7.6437,1.1771,0;-4.7521,-1.9721,0;6.7782,1.678,0;-6.6848,-3.7789,0;4.1806,2.1808,0;-2.8194,-.1652,0;-7.5986,-4.1851,0;3.3151,2.6817,0;-1.9056,.241,0;-8.6175,-5.5857,0;.5008,1.5426,0;-9.3211,-4.003,0;2.7127,-.3666,0;2.4496,3.1826,0;-2.3118,1.1548,0;1.5647,2.2506,0;3.0638,1.3829,0;-6.0702,-2.0841,0;-3.434,-1.86,0;-5.3667,-3.6668,0;-4.1375,-.2773,0;5.9132,2.679,0;5.0456,1.1799,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.5571,1.3845,0;7.3932,.7444,0;7.8941,1.6099,0;8.0764,.9267,0;-4.549,-2.4289,0;-4.9552,-1.5152,0;6.5277,1.2453,0;7.0286,2.1108,0;-6.8879,-3.322,0;-6.4817,-4.2358,0;4.4311,2.6135,0;3.9302,1.7481,0;-2.6163,-.6221,0;-3.0225,.2917,0;-7.3955,-4.642,0;-7.8017,-3.7282,0;3.5656,3.1145,0;-1.7025,-.2159,0;-9.778,-4.2061,0;2.8664,-.8424,0;2.4502,3.6826,0;-2.0177,1.5591,0;
Duplicates	ChEBI186071
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186071.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186071.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186071.sdf