CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183546 (98360)

Formula C₃₀H₄₂O₈

MW 530.66

InChIKey GUDPQPGYABLCEA-PINXXQJSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 79

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.57

logP 6.2604

PSA 127.2

MR 149.594

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.60466

PM7_Total_Energy_ev -6614.47733

PM7_Electronic_Energy_ev -69396.87306

PM7_Dipole_Debye 4.83329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 491.86

PM7_COSMO_Volue_cubic_ang 727.83

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -5.0945

PM7_Electronigativity_ev 5.0945

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 3.1516612325440194

OPENEYE_Name (~{E})-4-[(2~{E},6~{E},10~{E},14~{E})-16-[(~{E})-3-carboxy-2-methyl-prop-2-enoyl]oxy-3,7,11,15-tetramethyl-hexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxo-but-2-enoic acid

SMILES C(=C(C(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)COC(=O)C(=CC(=O)O)C)C)C(=O)O

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

InChI 1/C30H42O8/c1-21(12-8-14-23(3)16-17-37-29(35)25(5)18-27(31)32)10-7-11-22(2)13-9-15-24(4)20-38-30(36)26(6)19-28(33)34/h11-12,15-16,18-19H,7-10,13-14,17,20H2,1-6H3,(H,31,32)(H,33,34)/f/h31,33H

InChI_3D 1S/C30H42O8/c1-21(12-8-14-23(3)16-17-37-29(35)25(5)18-27(31)32)10-7-11-22(2)13-9-15-24(4)20-38-30(36)26(6)19-28(33)34/h11-12,15-16,18-19H,7-10,13-14,17,20H2,1-6H3,(H,31,32)(H,33,34)/b21-12+,22-11+,23-16+,24-15+,25-18+,26-19+

AuxInfo 1/1/N:20,19,22,21,17,18,23,24,25,27,3,4,28,29,5,6,26,1,2,30,10,9,12,11,7,8,13,14,15,16,31,35,32,36,33,34,37,38/E:(31,32)(33,34)/F:20,19,22,21,17,18,23,24,25,27,3,4,28,29,5,6,26,1,2,30,10,9,12,11,7,8,13,14,15,16,35,31,36,32,33,34,37,38/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;w1;w2;w3;w4;w5;w6;s1;s2;s7;s8;s7;s8;s9;s10;s11;s12;s3;s4;s5;s6;s10s23;s9s25;s12s24;s11;d13;d14;d15;d16;s13;s14;s15s26;s16s30;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s36;/rC:;-7,-8.6602,0;-5,-5.1961,0;-1.5,-4.3301,0;-8.5,-4.3301,0;2,-3.4641,0;-.5,-.866,0;-8,-8.6602,0;-5.5,-4.3301,0;-2,-5.1962,0;-9,-5.1961,0;1.5,-4.3301,0;-.5,.866,0;-6.5,-9.5263,0;0,-1.7321,0;-8.5,-7.7942,0;-1.5,-.866,0;-8.5,-9.5263,0;-5,-3.4641,0;-1.5,-6.0622,0;-10,-5.1961,0;2,-5.1962,0;-4,-5.1961,0;-.5,-4.3301,0;-7.5,-4.3301,0;1.5,-2.5981,0;-3,-5.1962,0;-6.5,-4.3301,0;.5,-4.3301,0;-8.5,-6.0622,0;-1.5,.866,0;-7,-10.3923,0;-.5,-2.5981,0;-9.5,-7.7942,0;0,1.7321,0;-5.5,-9.5263,0;1,-1.7321,0;-8,-6.9282,0;.5,0,0;-6.75,-8.2272,0;-5.25,-5.6292,0;-1.75,-3.8971,0;-8.75,-3.8971,0;2.5,-3.4641,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-8.933,-9.2763,0;-8.067,-9.7763,0;-8.75,-9.9593,0;-5.433,-3.2141,0;-4.75,-3.0311,0;-4.567,-3.7141,0;-1.933,-6.3122,0;-1.067,-5.8122,0;-1.25,-6.4952,0;-10,-4.6961,0;-10,-5.6961,0;-10.5,-5.1961,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-4,-4.6961,0;-4,-5.6961,0;-.5,-3.8301,0;-.5,-4.8301,0;-7.5,-4.8301,0;-7.5,-3.8301,0;1.067,-2.8481,0;1.933,-2.3481,0;-3,-5.6962,0;-3,-4.6962,0;-6.5,-3.8301,0;-6.5,-4.8301,0;.5,-4.8301,0;.5,-3.8301,0;-8.933,-6.3122,0;-8.067,-5.8122,0;-.25,2.1651,0;-5.25,-9.9593,0;

Duplicates ChEBI183546

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183546.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183546.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183546.sdf

Formula	C₃₀H₄₂O₈
MW	530.66
InChIKey	GUDPQPGYABLCEA-PINXXQJSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	79
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.57
logP	6.2604
PSA	127.2
MR	149.594
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.60466
PM7_Total_Energy_ev	-6614.47733
PM7_Electronic_Energy_ev	-69396.87306
PM7_Dipole_Debye	4.83329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	491.86
PM7_COSMO_Volue_cubic_ang	727.83
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-5.0945
PM7_Electronigativity_ev	5.0945
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	3.1516612325440194
OPENEYE_Name	(~{E})-4-[(2~{E},6~{E},10~{E},14~{E})-16-[(~{E})-3-carboxy-2-methyl-prop-2-enoyl]oxy-3,7,11,15-tetramethyl-hexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxo-but-2-enoic acid
SMILES	C(=C(C(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)COC(=O)C(=CC(=O)O)C)C)C(=O)O
Canonical_SMILES	C/C(=CCC/C(=C/CC/C(=C/COC(=O)/C(=C/C(=O)O)/C)/C)/C)/CC/C=C(/COC(=O)/C(=C/C(=O)O)/C)C
InChI	1/C30H42O8/c1-21(12-8-14-23(3)16-17-37-29(35)25(5)18-27(31)32)10-7-11-22(2)13-9-15-24(4)20-38-30(36)26(6)19-28(33)34/h11-12,15-16,18-19H,7-10,13-14,17,20H2,1-6H3,(H,31,32)(H,33,34)/f/h31,33H
InChI_3D	1S/C30H42O8/c1-21(12-8-14-23(3)16-17-37-29(35)25(5)18-27(31)32)10-7-11-22(2)13-9-15-24(4)20-38-30(36)26(6)19-28(33)34/h11-12,15-16,18-19H,7-10,13-14,17,20H2,1-6H3,(H,31,32)(H,33,34)/b21-12+,22-11+,23-16+,24-15+,25-18+,26-19+
AuxInfo	1/1/N:20,19,22,21,17,18,23,24,25,27,3,4,28,29,5,6,26,1,2,30,10,9,12,11,7,8,13,14,15,16,31,35,32,36,33,34,37,38/E:(31,32)(33,34)/F:20,19,22,21,17,18,23,24,25,27,3,4,28,29,5,6,26,1,2,30,10,9,12,11,7,8,13,14,15,16,35,31,36,32,33,34,37,38/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;w1;w2;w3;w4;w5;w6;s1;s2;s7;s8;s7;s8;s9;s10;s11;s12;s3;s4;s5;s6;s10s23;s9s25;s12s24;s11;d13;d14;d15;d16;s13;s14;s15s26;s16s30;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s36;/rC:;-7,-8.6602,0;-5,-5.1961,0;-1.5,-4.3301,0;-8.5,-4.3301,0;2,-3.4641,0;-.5,-.866,0;-8,-8.6602,0;-5.5,-4.3301,0;-2,-5.1962,0;-9,-5.1961,0;1.5,-4.3301,0;-.5,.866,0;-6.5,-9.5263,0;0,-1.7321,0;-8.5,-7.7942,0;-1.5,-.866,0;-8.5,-9.5263,0;-5,-3.4641,0;-1.5,-6.0622,0;-10,-5.1961,0;2,-5.1962,0;-4,-5.1961,0;-.5,-4.3301,0;-7.5,-4.3301,0;1.5,-2.5981,0;-3,-5.1962,0;-6.5,-4.3301,0;.5,-4.3301,0;-8.5,-6.0622,0;-1.5,.866,0;-7,-10.3923,0;-.5,-2.5981,0;-9.5,-7.7942,0;0,1.7321,0;-5.5,-9.5263,0;1,-1.7321,0;-8,-6.9282,0;.5,0,0;-6.75,-8.2272,0;-5.25,-5.6292,0;-1.75,-3.8971,0;-8.75,-3.8971,0;2.5,-3.4641,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-8.933,-9.2763,0;-8.067,-9.7763,0;-8.75,-9.9593,0;-5.433,-3.2141,0;-4.75,-3.0311,0;-4.567,-3.7141,0;-1.933,-6.3122,0;-1.067,-5.8122,0;-1.25,-6.4952,0;-10,-4.6961,0;-10,-5.6961,0;-10.5,-5.1961,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-4,-4.6961,0;-4,-5.6961,0;-.5,-3.8301,0;-.5,-4.8301,0;-7.5,-4.8301,0;-7.5,-3.8301,0;1.067,-2.8481,0;1.933,-2.3481,0;-3,-5.6962,0;-3,-4.6962,0;-6.5,-3.8301,0;-6.5,-4.8301,0;.5,-4.8301,0;.5,-3.8301,0;-8.933,-6.3122,0;-8.067,-5.8122,0;-.25,2.1651,0;-5.25,-9.9593,0;
Duplicates	ChEBI183546
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183546.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183546.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183546.sdf