CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193356_s0 (106706)

Formula C₂₂H₃₄O₆

MW 394.51

InChIKey WDTITJNJJBBXNE-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 11

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 1.37

logP 2.8965

PSA 107.22

MR 110.2

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.81986

PM7_Total_Energy_ev -4932.58787

PM7_Electronic_Energy_ev -44443.7323

PM7_Dipole_Debye 2.07131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev 0.295

PM7_COSMO_Area_square_ang 395.8

PM7_COSMO_Volue_cubic_ang 521.82

PM7_Electron_Affinity_ev -0.295

PM7_Ionization_Energy_ev 9.641

PM7_Energy_Gap_ev 9.936

PM7_Global_Hardness_ev 4.968

PM7_Global_Softness_ev 0.20128824476650564

PM7_Chemical_Potential_ev -4.673

PM7_Electronigativity_ev 4.673

PM7_Back_Donation_Energy_ev -1.242

PM7_Electrophilicity_ev 2.1977585547504024

OPENEYE_Name (4~{Z},7~{Z},10~{Z})-12-[(2~{R},3~{S},5~{S})-5-[(~{E},1~{S},4~{S})-1,4-dihydroxyhex-2-enyl]-3-hydroxy-tetrahydrofuran-2-yl]dodeca-4,7,10-trienoic acid

SMILES C(=CCC=CCCC(=O)O)CC=CCC1C(CC(O1)C(C=CC(CC)O)O)O

Canonical_SMILES CC[C@@H](/C=C/[C@@H]([C@H]1O[C@@H]([C@H](C1)O)C/C=CC/C=CC/C=CCCC(=O)O)O)O

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

InChI_3D 1S/C22H34O6/c1-2-17(23)14-15-18(24)21-16-19(25)20(28-21)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18-,19-,20+,21-/m0/s1

AuxInfo 1/1/N:14,20,2,1,16,15,4,3,6,5,18,17,19,8,7,10,22,21,11,13,12,9,28,27,26,23,25,24/E:(26,27)/F:14,20,2,1,16,15,4,3,6,5,18,17,19,8,7,10,22,21,11,13,12,9,28,27,26,25,23,24/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;s10;s10;s11;;s1s3;s2s4;s5s13;s6;s9s18;s14;s7s12;s8s20;d9;s12s13;s9;s11;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:4.6927,5.0618,0;5.6927,5.0608,0;3.6908,3.3308,0;6.6945,6.7917,0;2.6908,3.3319,0;7.6945,6.7907,0;-2.8194,-.1652,0;-3.6281,.4231,0;9.1973,9.3872,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-6.3695,-.7955,0;4.1918,4.1963,0;6.1936,5.9263,0;2.1899,2.4664,0;8.1954,7.6562,0;8.6964,8.5217,0;-5.4557,-.3893,0;-1.9056,.241,0;-4.5419,.0169,0;10.1973,9.3861,0;.5008,1.5426,0;8.6982,10.2537,0;2.7127,-.3666,0;-2.3118,1.1548,0;-4.1357,-.8969,0;4.4431,5.4951,0;5.9422,4.6275,0;3.9404,2.8976,0;6.445,7.225,0;2.4413,3.7652,0;7.9441,6.3574,0;-2.872,-.6624,0;-3.5755,.9203,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;-6.1664,-1.2524,0;-6.5725,-.3386,0;-6.8263,-.9986,0;4.6245,3.9459,0;3.759,4.4468,0;5.7608,6.1767,0;6.6263,5.6758,0;2.6227,2.216,0;1.7572,2.7169,0;7.7627,7.9066,0;8.6282,7.4057,0;9.1291,8.2712,0;8.2636,8.7721,0;-5.6588,.0676,0;-5.2526,-.8462,0;-1.7025,-.2159,0;-4.745,.4738,0;8.9487,10.6865,0;2.8664,-.8424,0;-2.0177,1.5591,0;-4.4298,-1.3013,0;

Duplicates ChEBI193356_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193356_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193356_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193356_s0.sdf

Formula	C₂₂H₃₄O₆
MW	394.51
InChIKey	WDTITJNJJBBXNE-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	11
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	1.37
logP	2.8965
PSA	107.22
MR	110.2
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.81986
PM7_Total_Energy_ev	-4932.58787
PM7_Electronic_Energy_ev	-44443.7323
PM7_Dipole_Debye	2.07131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	0.295
PM7_COSMO_Area_square_ang	395.8
PM7_COSMO_Volue_cubic_ang	521.82
PM7_Electron_Affinity_ev	-0.295
PM7_Ionization_Energy_ev	9.641
PM7_Energy_Gap_ev	9.936
PM7_Global_Hardness_ev	4.968
PM7_Global_Softness_ev	0.20128824476650564
PM7_Chemical_Potential_ev	-4.673
PM7_Electronigativity_ev	4.673
PM7_Back_Donation_Energy_ev	-1.242
PM7_Electrophilicity_ev	2.1977585547504024
OPENEYE_Name	(4~{Z},7~{Z},10~{Z})-12-[(2~{R},3~{S},5~{S})-5-[(~{E},1~{S},4~{S})-1,4-dihydroxyhex-2-enyl]-3-hydroxy-tetrahydrofuran-2-yl]dodeca-4,7,10-trienoic acid
SMILES	C(=CCC=CCCC(=O)O)CC=CCC1C(CC(O1)C(C=CC(CC)O)O)O
Canonical_SMILES	CC[C@@H](/C=C/[C@@H]([C@H]1O[C@@H]([C@H](C1)O)C/C=CC/C=CC/C=CCCC(=O)O)O)O
InChI	1/C22H34O6/c1-2-17(23)14-15-18(24)21-16-19(25)20(28-21)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H34O6/c1-2-17(23)14-15-18(24)21-16-19(25)20(28-21)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18-,19-,20+,21-/m0/s1
AuxInfo	1/1/N:14,20,2,1,16,15,4,3,6,5,18,17,19,8,7,10,22,21,11,13,12,9,28,27,26,23,25,24/E:(26,27)/F:14,20,2,1,16,15,4,3,6,5,18,17,19,8,7,10,22,21,11,13,12,9,28,27,26,25,23,24/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;s10;s10;s11;;s1s3;s2s4;s5s13;s6;s9s18;s14;s7s12;s8s20;d9;s12s13;s9;s11;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:4.6927,5.0618,0;5.6927,5.0608,0;3.6908,3.3308,0;6.6945,6.7917,0;2.6908,3.3319,0;7.6945,6.7907,0;-2.8194,-.1652,0;-3.6281,.4231,0;9.1973,9.3872,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-6.3695,-.7955,0;4.1918,4.1963,0;6.1936,5.9263,0;2.1899,2.4664,0;8.1954,7.6562,0;8.6964,8.5217,0;-5.4557,-.3893,0;-1.9056,.241,0;-4.5419,.0169,0;10.1973,9.3861,0;.5008,1.5426,0;8.6982,10.2537,0;2.7127,-.3666,0;-2.3118,1.1548,0;-4.1357,-.8969,0;4.4431,5.4951,0;5.9422,4.6275,0;3.9404,2.8976,0;6.445,7.225,0;2.4413,3.7652,0;7.9441,6.3574,0;-2.872,-.6624,0;-3.5755,.9203,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;-6.1664,-1.2524,0;-6.5725,-.3386,0;-6.8263,-.9986,0;4.6245,3.9459,0;3.759,4.4468,0;5.7608,6.1767,0;6.6263,5.6758,0;2.6227,2.216,0;1.7572,2.7169,0;7.7627,7.9066,0;8.6282,7.4057,0;9.1291,8.2712,0;8.2636,8.7721,0;-5.6588,.0676,0;-5.2526,-.8462,0;-1.7025,-.2159,0;-4.745,.4738,0;8.9487,10.6865,0;2.8664,-.8424,0;-2.0177,1.5591,0;-4.4298,-1.3013,0;
Duplicates	ChEBI193356_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193356_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193356_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193356_s0.sdf