CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193333 (106686)

Formula C₂₆H₄₂O₃

MW 402.62

InChIKey WRGYPEJIHKRYHB-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 20

Unbranched_Chain 20

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.65

logP 8.0429

PSA 50.44

MR 125.604

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.96855

PM7_Total_Energy_ev -4647.05947

PM7_Electronic_Energy_ev -45934.14796

PM7_Dipole_Debye 2.26434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev 0.475

PM7_COSMO_Area_square_ang 423.57

PM7_COSMO_Volue_cubic_ang 594.4

PM7_Electron_Affinity_ev -0.475

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 9.408

PM7_Global_Hardness_ev 4.704

PM7_Global_Softness_ev 0.21258503401360543

PM7_Chemical_Potential_ev -4.229

PM7_Electronigativity_ev 4.229

PM7_Back_Donation_Energy_ev -1.176

PM7_Electrophilicity_ev 1.90098224914966

OPENEYE_Name 2-[5-[(3~{Z},13~{Z})-icosa-3,13-dienyl]-2-furyl]acetic acid

SMILES c1cc(oc1CC(=O)O)CCC=CCCCCCCCCC=CCCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCC/C=CCCc1ccc(o1)CC(=O)O

InChI 1/C26H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-22-25(29-24)23-26(27)28/h7-8,17-18,21-22H,2-6,9-16,19-20,23H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-22-25(29-24)23-26(27)28/h7-8,17-18,21-22H,2-6,9-16,19-20,23H2,1H3,(H,27,28)/b8-7-,18-17-

AuxInfo 1/1/N:10,17,21,23,19,15,7,8,16,20,24,26,25,22,18,14,6,5,13,12,2,1,11,4,3,9,27,29,28/E:(27,28)/F:10,17,21,23,19,15,7,8,16,20,24,26,25,22,18,14,6,5,13,12,2,1,11,4,3,9,29,27,28/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;w5;;w7;;;s3s9;s4;s5s12;s6;s7;s8;s10;s14;s15;s16;s17;s18;s19s21;s20;s22;s24s25;d9;s3s4;s9;s1;s2;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.1678,1.8749,0;4.91,1.2047,0;14.2156,3.3037,0;13.4734,3.9738,0;-2.2089,1.5691,0;19.9245,5.1498,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.2163,1.5672,0;5.8615,1.5124,0;15.1671,3.6113,0;12.5219,3.6661,0;18.973,4.8421,0;6.8129,1.82,0;16.1186,3.919,0;11.5704,3.3585,0;18.0215,4.5344,0;7.7644,2.1277,0;17.07,4.2267,0;10.6189,3.0508,0;8.7159,2.4354,0;9.6674,2.7431,0;-2.4172,2.5471,0;.5008,1.5426,0;-2.9517,.8996,0;-.2944,-.4041,0;1.2949,-.4049,0;4.2724,2.3638,0;4.8053,.7158,0;14.1109,2.8147,0;13.578,4.4628,0;19.7707,5.6255,0;20.0783,4.674,0;20.4003,5.3036,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;3.3701,1.0914,0;3.0624,2.0429,0;5.7076,1.9881,0;6.0153,1.0366,0;15.0132,4.0871,0;15.3209,3.1356,0;12.6757,3.1904,0;12.368,4.1419,0;19.1269,4.3663,0;18.8192,5.3178,0;6.6591,2.2958,0;6.9668,1.3443,0;15.9647,4.3948,0;16.2724,3.4433,0;11.7242,2.8827,0;11.4165,3.8342,0;18.1754,4.0587,0;17.8677,5.0101,0;7.6106,2.6035,0;7.9183,1.652,0;16.9162,4.7025,0;17.2239,3.751,0;10.7727,2.575,0;10.4651,3.5265,0;8.5621,2.9112,0;8.8698,1.9597,0;9.8213,2.2674,0;9.5136,3.2188,0;-3.4273,1.0539,0;

Duplicates ChEBI193333

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193333.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193333.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193333.sdf

Formula	C₂₆H₄₂O₃
MW	402.62
InChIKey	WRGYPEJIHKRYHB-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	20
Unbranched_Chain	20
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.65
logP	8.0429
PSA	50.44
MR	125.604
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.96855
PM7_Total_Energy_ev	-4647.05947
PM7_Electronic_Energy_ev	-45934.14796
PM7_Dipole_Debye	2.26434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	0.475
PM7_COSMO_Area_square_ang	423.57
PM7_COSMO_Volue_cubic_ang	594.4
PM7_Electron_Affinity_ev	-0.475
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	9.408
PM7_Global_Hardness_ev	4.704
PM7_Global_Softness_ev	0.21258503401360543
PM7_Chemical_Potential_ev	-4.229
PM7_Electronigativity_ev	4.229
PM7_Back_Donation_Energy_ev	-1.176
PM7_Electrophilicity_ev	1.90098224914966
OPENEYE_Name	2-[5-[(3~{Z},13~{Z})-icosa-3,13-dienyl]-2-furyl]acetic acid
SMILES	c1cc(oc1CC(=O)O)CCC=CCCCCCCCCC=CCCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCC/C=CCCc1ccc(o1)CC(=O)O
InChI	1/C26H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-22-25(29-24)23-26(27)28/h7-8,17-18,21-22H,2-6,9-16,19-20,23H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-22-25(29-24)23-26(27)28/h7-8,17-18,21-22H,2-6,9-16,19-20,23H2,1H3,(H,27,28)/b8-7-,18-17-
AuxInfo	1/1/N:10,17,21,23,19,15,7,8,16,20,24,26,25,22,18,14,6,5,13,12,2,1,11,4,3,9,27,29,28/E:(27,28)/F:10,17,21,23,19,15,7,8,16,20,24,26,25,22,18,14,6,5,13,12,2,1,11,4,3,9,29,27,28/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;w5;;w7;;;s3s9;s4;s5s12;s6;s7;s8;s10;s14;s15;s16;s17;s18;s19s21;s20;s22;s24s25;d9;s3s4;s9;s1;s2;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.1678,1.8749,0;4.91,1.2047,0;14.2156,3.3037,0;13.4734,3.9738,0;-2.2089,1.5691,0;19.9245,5.1498,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.2163,1.5672,0;5.8615,1.5124,0;15.1671,3.6113,0;12.5219,3.6661,0;18.973,4.8421,0;6.8129,1.82,0;16.1186,3.919,0;11.5704,3.3585,0;18.0215,4.5344,0;7.7644,2.1277,0;17.07,4.2267,0;10.6189,3.0508,0;8.7159,2.4354,0;9.6674,2.7431,0;-2.4172,2.5471,0;.5008,1.5426,0;-2.9517,.8996,0;-.2944,-.4041,0;1.2949,-.4049,0;4.2724,2.3638,0;4.8053,.7158,0;14.1109,2.8147,0;13.578,4.4628,0;19.7707,5.6255,0;20.0783,4.674,0;20.4003,5.3036,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;3.3701,1.0914,0;3.0624,2.0429,0;5.7076,1.9881,0;6.0153,1.0366,0;15.0132,4.0871,0;15.3209,3.1356,0;12.6757,3.1904,0;12.368,4.1419,0;19.1269,4.3663,0;18.8192,5.3178,0;6.6591,2.2958,0;6.9668,1.3443,0;15.9647,4.3948,0;16.2724,3.4433,0;11.7242,2.8827,0;11.4165,3.8342,0;18.1754,4.0587,0;17.8677,5.0101,0;7.6106,2.6035,0;7.9183,1.652,0;16.9162,4.7025,0;17.2239,3.751,0;10.7727,2.575,0;10.4651,3.5265,0;8.5621,2.9112,0;8.8698,1.9597,0;9.8213,2.2674,0;9.5136,3.2188,0;-3.4273,1.0539,0;
Duplicates	ChEBI193333
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193333.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193333.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193333.sdf