CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181890 (97261)

Formula C₂₄H₃₆O₆

MW 420.54

InChIKey HIKQPXPTFKUOGM-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 5.3031

PSA 89.9

MR 119.928

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.61719

PM7_Total_Energy_ev -5206.42311

PM7_Electronic_Energy_ev -48411.6123

PM7_Dipole_Debye 5.74556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev 0.176

PM7_COSMO_Area_square_ang 431.75

PM7_COSMO_Volue_cubic_ang 566.5

PM7_Electron_Affinity_ev -0.176

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 9.164

PM7_Global_Hardness_ev 4.582

PM7_Global_Softness_ev 0.21824530772588388

PM7_Chemical_Potential_ev -4.406

PM7_Electronigativity_ev 4.406

PM7_Back_Donation_Energy_ev -1.1455

PM7_Electrophilicity_ev 2.1183801833260585

OPENEYE_Name (2~{E},6~{E},10~{Z})-12-acetoxy-10-(acetoxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid

SMILES C(=C(C(=O)O)CCC=C(C)C)CCC(=CCCC(=CCOC(=O)C)COC(=O)C)C

Canonical_SMILES C/C(=CCC/C(=C/COC(=O)C)/COC(=O)C)/CC/C=C(/C(=O)O)CCC=C(C)C

InChI 1/C24H36O6/c1-18(2)9-6-13-23(24(27)28)14-8-11-19(3)10-7-12-22(17-30-21(5)26)15-16-29-20(4)25/h9-10,14-15H,6-8,11-13,16-17H2,1-5H3,(H,27,28)/f/h27H

InChI_3D 1S/C24H36O6/c1-18(2)9-6-13-23(24(27)28)14-8-11-19(3)10-7-12-22(17-30-21(5)26)15-16-29-20(4)25/h9-10,14-15H,6-8,11-13,16-17H2,1-5H3,(H,27,28)/b19-10+,22-15-,23-14+

AuxInfo 1/1/N:12,13,14,15,16,18,19,17,2,3,22,23,21,1,4,20,24,6,7,10,11,8,5,9,26,27,25,28,29,30/E:(1,2)(27,28)/F:12,13,14,15,16,18,19,17,2,3,22,23,21,1,4,20,24,6,7,10,11,8,5,9,26,27,28,25,29,30/E:(1,2)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;d2;w3;w4;s5;;;s6;s6;s7;s10;s11;s1;s2;s3;s4;s5s18;s7s17;s8s19;s8;d9;d10;d11;s9;s10s20;s11s24;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:;1,-3.4641,0;-1,3.4641,0;-2,6.9282,0;-.5,-.866,0;2,-3.4641,0;-1.5,2.5981,0;-2.5,6.0622,0;-1.5,-.866,0;-4,8.6603,0;-5,5.1962,0;2.5,-2.5981,0;2.5,-4.3301,0;-2.5,2.5981,0;-4.5,9.5263,0;-6,5.1962,0;-.5,.866,0;.5,-2.5981,0;-1.5,4.3301,0;-2.5,7.7942,0;0,-1.7321,0;-1,1.7321,0;-2,5.1962,0;-3.5,6.0622,0;-2,-1.7321,0;-4.5,7.7942,0;-4.5,4.3301,0;-2,0,0;-3,8.6603,0;-4.5,6.0622,0;.5,0,0;.75,-3.8971,0;-.5,3.4641,0;-1.5,6.9282,0;2.067,-2.3481,0;2.933,-2.8481,0;2.75,-2.1651,0;2.933,-4.0801,0;2.067,-4.5801,0;2.75,-4.7631,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-4.933,9.2763,0;-4.067,9.7763,0;-4.75,9.9593,0;-6,4.6962,0;-6,5.6962,0;-6.5,5.1962,0;-.067,1.116,0;-.933,.616,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-2.933,7.5442,0;-2.067,8.0442,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-1.567,5.4462,0;-2.433,4.9462,0;-3.5,5.5622,0;-3.5,6.5622,0;-2.5,0,0;

Duplicates ChEBI181890

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181890.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181890.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181890.sdf

Formula	C₂₄H₃₆O₆
MW	420.54
InChIKey	HIKQPXPTFKUOGM-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	5.3031
PSA	89.9
MR	119.928
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.61719
PM7_Total_Energy_ev	-5206.42311
PM7_Electronic_Energy_ev	-48411.6123
PM7_Dipole_Debye	5.74556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	0.176
PM7_COSMO_Area_square_ang	431.75
PM7_COSMO_Volue_cubic_ang	566.5
PM7_Electron_Affinity_ev	-0.176
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	9.164
PM7_Global_Hardness_ev	4.582
PM7_Global_Softness_ev	0.21824530772588388
PM7_Chemical_Potential_ev	-4.406
PM7_Electronigativity_ev	4.406
PM7_Back_Donation_Energy_ev	-1.1455
PM7_Electrophilicity_ev	2.1183801833260585
OPENEYE_Name	(2~{E},6~{E},10~{Z})-12-acetoxy-10-(acetoxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
SMILES	C(=C(C(=O)O)CCC=C(C)C)CCC(=CCCC(=CCOC(=O)C)COC(=O)C)C
Canonical_SMILES	C/C(=CCC/C(=C/COC(=O)C)/COC(=O)C)/CC/C=C(/C(=O)O)CCC=C(C)C
InChI	1/C24H36O6/c1-18(2)9-6-13-23(24(27)28)14-8-11-19(3)10-7-12-22(17-30-21(5)26)15-16-29-20(4)25/h9-10,14-15H,6-8,11-13,16-17H2,1-5H3,(H,27,28)/f/h27H
InChI_3D	1S/C24H36O6/c1-18(2)9-6-13-23(24(27)28)14-8-11-19(3)10-7-12-22(17-30-21(5)26)15-16-29-20(4)25/h9-10,14-15H,6-8,11-13,16-17H2,1-5H3,(H,27,28)/b19-10+,22-15-,23-14+
AuxInfo	1/1/N:12,13,14,15,16,18,19,17,2,3,22,23,21,1,4,20,24,6,7,10,11,8,5,9,26,27,25,28,29,30/E:(1,2)(27,28)/F:12,13,14,15,16,18,19,17,2,3,22,23,21,1,4,20,24,6,7,10,11,8,5,9,26,27,28,25,29,30/E:(1,2)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;d2;w3;w4;s5;;;s6;s6;s7;s10;s11;s1;s2;s3;s4;s5s18;s7s17;s8s19;s8;d9;d10;d11;s9;s10s20;s11s24;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:;1,-3.4641,0;-1,3.4641,0;-2,6.9282,0;-.5,-.866,0;2,-3.4641,0;-1.5,2.5981,0;-2.5,6.0622,0;-1.5,-.866,0;-4,8.6603,0;-5,5.1962,0;2.5,-2.5981,0;2.5,-4.3301,0;-2.5,2.5981,0;-4.5,9.5263,0;-6,5.1962,0;-.5,.866,0;.5,-2.5981,0;-1.5,4.3301,0;-2.5,7.7942,0;0,-1.7321,0;-1,1.7321,0;-2,5.1962,0;-3.5,6.0622,0;-2,-1.7321,0;-4.5,7.7942,0;-4.5,4.3301,0;-2,0,0;-3,8.6603,0;-4.5,6.0622,0;.5,0,0;.75,-3.8971,0;-.5,3.4641,0;-1.5,6.9282,0;2.067,-2.3481,0;2.933,-2.8481,0;2.75,-2.1651,0;2.933,-4.0801,0;2.067,-4.5801,0;2.75,-4.7631,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-4.933,9.2763,0;-4.067,9.7763,0;-4.75,9.9593,0;-6,4.6962,0;-6,5.6962,0;-6.5,5.1962,0;-.067,1.116,0;-.933,.616,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-2.933,7.5442,0;-2.067,8.0442,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-1.567,5.4462,0;-2.433,4.9462,0;-3.5,5.5622,0;-3.5,6.5622,0;-2.5,0,0;
Duplicates	ChEBI181890
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181890.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181890.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181890.sdf