CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187620 (102034)

Formula C₂₂H₃₄O₆

MW 394.51

InChIKey XBKUQPPYYPCIDU-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 -252.76888

PM7_Total_Energy_ev -4932.56051

PM7_Electronic_Energy_ev -44648.23792

PM7_Dipole_Debye 3.71197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.65

PM7_LUMO_Energy_ev 0.368

PM7_COSMO_Area_square_ang 389.81

PM7_COSMO_Volue_cubic_ang 523.93

PM7_Electron_Affinity_ev -0.368

PM7_Ionization_Energy_ev 9.65

PM7_Energy_Gap_ev 10.018

PM7_Global_Hardness_ev 5.009

PM7_Global_Softness_ev 0.19964064683569574

PM7_Chemical_Potential_ev -4.641

PM7_Electronigativity_ev 4.641

PM7_Back_Donation_Energy_ev -1.25225

PM7_Electrophilicity_ev 2.1500180674785385

OPENEYE_Name (~{Z},7~{R})-7-hydroxy-7-[(2~{S},4~{S},5~{S})-4-hydroxy-5-[(1~{E},3~{R},5~{Z},8~{Z})-3-hydroxyundeca-1,5,8-trienyl]tetrahydrofuran-2-yl]hept-4-enoic acid

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

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

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

InChI_3D 1S/C22H34O6/c1-2-3-4-5-6-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+/t17-,18-,19+,20+,21+/m1/s1

AuxInfo 1/1/N:14,16,5,3,15,4,7,6,8,17,18,19,20,2,1,10,21,22,12,11,13,9,27,28,26,23,25,24/E:(26,27)/F:14,16,5,3,15,4,7,6,8,17,18,19,20,2,1,10,21,22,12,11,13,9,27,28,26,25,23,24/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;s1;s10s11;s10;;s3s4;s5s14;s7;s6;s8;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;1.3151,2.6838,0;3.3207,7.8779,0;2.3188,6.1469,0;2.8216,8.7444,0;2.8179,5.2803,0;-3.8383,-1.5659,0;-3.7332,-.5714,0;-6.5797,-2.7844,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;3.8234,10.4754,0;2.8198,7.0124,0;3.3225,9.6099,0;-4.7521,-1.9721,0;2.317,4.4148,0;-2.8194,-.1652,0;-5.6659,-2.3782,0;1.8161,3.5493,0;-1.9056,.241,0;-6.6848,-3.7789,0;.5008,1.5426,0;-7.3884,-2.1962,0;2.7127,-.3666,0;2.6816,3.0484,0;-2.3118,1.1548,0;2.3142,1.8168,0;.8151,2.6844,0;3.8207,7.8773,0;1.8188,6.1474,0;2.3216,8.745,0;3.3179,5.2798,0;-3.434,-1.86,0;-4.1375,-.2773,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.5571,1.3845,0;4.2562,10.225,0;3.3907,10.7259,0;4.0739,10.9082,0;2.387,7.2628,0;3.2525,6.7619,0;3.7553,9.3595,0;2.8898,9.8604,0;-4.9552,-1.5152,0;-4.549,-2.4289,0;1.8842,4.6653,0;2.7497,4.1644,0;-2.6163,-.6221,0;-3.0225,.2917,0;-5.4628,-2.8351,0;-5.869,-1.9213,0;1.3833,3.7998,0;-1.7025,-.2159,0;-7.8453,-2.3993,0;2.8664,-.8424,0;3.1148,3.298,0;-2.0177,1.5591,0;

Duplicates ChEBI187620

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187620.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187620.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187620.sdf

Formula	C₂₂H₃₄O₆
MW	394.51
InChIKey	XBKUQPPYYPCIDU-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	-252.76888
PM7_Total_Energy_ev	-4932.56051
PM7_Electronic_Energy_ev	-44648.23792
PM7_Dipole_Debye	3.71197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.65
PM7_LUMO_Energy_ev	0.368
PM7_COSMO_Area_square_ang	389.81
PM7_COSMO_Volue_cubic_ang	523.93
PM7_Electron_Affinity_ev	-0.368
PM7_Ionization_Energy_ev	9.65
PM7_Energy_Gap_ev	10.018
PM7_Global_Hardness_ev	5.009
PM7_Global_Softness_ev	0.19964064683569574
PM7_Chemical_Potential_ev	-4.641
PM7_Electronigativity_ev	4.641
PM7_Back_Donation_Energy_ev	-1.25225
PM7_Electrophilicity_ev	2.1500180674785385
OPENEYE_Name	(~{Z},7~{R})-7-hydroxy-7-[(2~{S},4~{S},5~{S})-4-hydroxy-5-[(1~{E},3~{R},5~{Z},8~{Z})-3-hydroxyundeca-1,5,8-trienyl]tetrahydrofuran-2-yl]hept-4-enoic acid
SMILES	C(=CC(CC=CCC=CCC)O)C1C(CC(O1)C(CC=CCCC(=O)O)O)O
Canonical_SMILES	CC/C=CC/C=CC[C@H](/C=C/[C@@H]1O[C@@H](C[C@@H]1O)[C@@H](C/C=CCCC(=O)O)O)O
InChI	1/C22H34O6/c1-2-3-4-5-6-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H34O6/c1-2-3-4-5-6-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+/t17-,18-,19+,20+,21+/m1/s1
AuxInfo	1/1/N:14,16,5,3,15,4,7,6,8,17,18,19,20,2,1,10,21,22,12,11,13,9,27,28,26,23,25,24/E:(26,27)/F:14,16,5,3,15,4,7,6,8,17,18,19,20,2,1,10,21,22,12,11,13,9,27,28,26,25,23,24/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;s1;s10s11;s10;;s3s4;s5s14;s7;s6;s8;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;1.3151,2.6838,0;3.3207,7.8779,0;2.3188,6.1469,0;2.8216,8.7444,0;2.8179,5.2803,0;-3.8383,-1.5659,0;-3.7332,-.5714,0;-6.5797,-2.7844,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;3.8234,10.4754,0;2.8198,7.0124,0;3.3225,9.6099,0;-4.7521,-1.9721,0;2.317,4.4148,0;-2.8194,-.1652,0;-5.6659,-2.3782,0;1.8161,3.5493,0;-1.9056,.241,0;-6.6848,-3.7789,0;.5008,1.5426,0;-7.3884,-2.1962,0;2.7127,-.3666,0;2.6816,3.0484,0;-2.3118,1.1548,0;2.3142,1.8168,0;.8151,2.6844,0;3.8207,7.8773,0;1.8188,6.1474,0;2.3216,8.745,0;3.3179,5.2798,0;-3.434,-1.86,0;-4.1375,-.2773,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.5571,1.3845,0;4.2562,10.225,0;3.3907,10.7259,0;4.0739,10.9082,0;2.387,7.2628,0;3.2525,6.7619,0;3.7553,9.3595,0;2.8898,9.8604,0;-4.9552,-1.5152,0;-4.549,-2.4289,0;1.8842,4.6653,0;2.7497,4.1644,0;-2.6163,-.6221,0;-3.0225,.2917,0;-5.4628,-2.8351,0;-5.869,-1.9213,0;1.3833,3.7998,0;-1.7025,-.2159,0;-7.8453,-2.3993,0;2.8664,-.8424,0;3.1148,3.298,0;-2.0177,1.5591,0;
Duplicates	ChEBI187620
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187620.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187620.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187620.sdf