CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187528_s0 (101944)

Formula C₂₅H₃₄O₄

MW 398.54

InChIKey HYQCQILXVIDNOI-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 17

Unbranched_Chain 14

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 5.4532

PSA 70.06

MR 120.876

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.58567

PM7_Total_Energy_ev -4707.8353

PM7_Electronic_Energy_ev -41758.60495

PM7_Dipole_Debye 1.68925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 431.42

PM7_COSMO_Volue_cubic_ang 561.92

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 2.695268075202515

OPENEYE_Name 3-[(2~{R},3~{R})-3-[(1~{E},3~{E},5~{Z},8~{Z},11~{Z},13~{E},15~{R},17~{Z})-15-hydroxyicosa-1,3,5,8,11,13,17-heptaenyl]oxiran-2-yl]propanoic acid

SMILES C(=CC=CCC=CCC=CC=CC(CC=CCC)O)C=CC1C(O1)CCC(=O)O

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

InChI 1/C25H34O4/c1-2-3-14-17-22(26)18-15-12-10-8-6-4-5-7-9-11-13-16-19-23-24(29-23)20-21-25(27)28/h3-4,6-7,9-16,18-19,22-24,26H,2,5,8,17,20-21H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C25H34O4/c1-2-3-14-17-22(26)18-15-12-10-8-6-4-5-7-9-11-13-16-19-23-24(29-23)20-21-25(27)28/h3-4,6-7,9-16,18-19,22-24,26H,2,5,8,17,20-21H2,1H3,(H,27,28)/b6-4-,9-7-,12-10-,13-11+,14-3-,18-15+,19-16+/t22-,23-,24-/m1/s1

AuxInfo 1/1/N:18,21,13,11,19,12,8,20,4,9,2,5,1,14,6,3,22,10,7,24,23,25,16,17,15,29,26,28,27/E:(27,28)/F:18,21,13,11,19,12,8,20,4,9,2,5,1,14,6,3,22,10,7,24,23,25,16,17,15,29,28,26,27/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;s5;w3;w4;w5;w6;;w11;;w13;;s7;s16;;s8s11;s9s12;s13s18;s14;s15;s17s23;s10s22;d15;s16s17;s15;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;/rC:-1.2862,-2.3121,0;-2.2257,-2.6545,0;-1.1129,-1.3272,0;-2.399,-3.6393,0;-4.205,-8.906,0;-4.3783,-9.8909,0;-.1733,-.9849,0;-3.3386,-3.9817,0;-4.9713,-8.2635,0;-3.6121,-10.5334,0;-3.6852,-5.9514,0;-4.6247,-6.2938,0;-5.0715,-13.8304,0;-4.1319,-13.488,0;3.8198,1.024,0;;1,0,0;-5.4181,-15.8001,0;-3.5119,-4.9666,0;-4.798,-7.2787,0;-5.2448,-14.8153,0;-3.9586,-12.5032,0;2.8799,.6827,0;1.9399,.3413,0;-3.7853,-11.5183,0;4.5854,.3807,0;.5,.8682,0;3.9942,2.0087,0;-2.8005,-11.6916,0;-.903,-2.6334,0;-2.6089,-2.3332,0;-1.496,-1.006,0;-2.0159,-3.9606,0;-3.7353,-8.7349,0;-4.8481,-10.0621,0;.2098,-1.3061,0;-3.7217,-3.6604,0;-5.4411,-8.4347,0;-3.1423,-10.3622,0;-3.302,-6.2727,0;-5.0079,-5.9725,0;-5.4546,-13.5091,0;-3.7488,-13.8093,0;-.47,.1707,0;1.0866,-.4924,0;-4.9257,-15.8868,0;-5.9105,-15.7135,0;-5.5047,-16.2926,0;-3.0194,-5.0532,0;-4.0043,-4.8799,0;-5.2905,-7.192,0;-4.3056,-7.3653,0;-4.7524,-14.9019,0;-5.7372,-14.7286,0;-4.4511,-12.4165,0;-3.4662,-12.5898,0;3.0505,.2127,0;2.7092,1.1527,0;1.7693,.8113,0;2.1106,-.1286,0;-4.2778,-11.4317,0;4.4641,2.1794,0;-2.4792,-11.3084,0;

Duplicates ChEBI187528_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187528_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187528_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187528_s0.sdf

Formula	C₂₅H₃₄O₄
MW	398.54
InChIKey	HYQCQILXVIDNOI-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	17
Unbranched_Chain	14
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	5.4532
PSA	70.06
MR	120.876
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.58567
PM7_Total_Energy_ev	-4707.8353
PM7_Electronic_Energy_ev	-41758.60495
PM7_Dipole_Debye	1.68925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	431.42
PM7_COSMO_Volue_cubic_ang	561.92
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	2.695268075202515
OPENEYE_Name	3-[(2~{R},3~{R})-3-[(1~{E},3~{E},5~{Z},8~{Z},11~{Z},13~{E},15~{R},17~{Z})-15-hydroxyicosa-1,3,5,8,11,13,17-heptaenyl]oxiran-2-yl]propanoic acid
SMILES	C(=CC=CCC=CCC=CC=CC(CC=CCC)O)C=CC1C(O1)CCC(=O)O
Canonical_SMILES	CC/C=CC[C@H](/C=C/C=CC/C=CC/C=CC=CC=C[C@H]1O[C@@H]1CCC(=O)O)O
InChI	1/C25H34O4/c1-2-3-14-17-22(26)18-15-12-10-8-6-4-5-7-9-11-13-16-19-23-24(29-23)20-21-25(27)28/h3-4,6-7,9-16,18-19,22-24,26H,2,5,8,17,20-21H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C25H34O4/c1-2-3-14-17-22(26)18-15-12-10-8-6-4-5-7-9-11-13-16-19-23-24(29-23)20-21-25(27)28/h3-4,6-7,9-16,18-19,22-24,26H,2,5,8,17,20-21H2,1H3,(H,27,28)/b6-4-,9-7-,12-10-,13-11+,14-3-,18-15+,19-16+/t22-,23-,24-/m1/s1
AuxInfo	1/1/N:18,21,13,11,19,12,8,20,4,9,2,5,1,14,6,3,22,10,7,24,23,25,16,17,15,29,26,28,27/E:(27,28)/F:18,21,13,11,19,12,8,20,4,9,2,5,1,14,6,3,22,10,7,24,23,25,16,17,15,29,28,26,27/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;s5;w3;w4;w5;w6;;w11;;w13;;s7;s16;;s8s11;s9s12;s13s18;s14;s15;s17s23;s10s22;d15;s16s17;s15;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;/rC:-1.2862,-2.3121,0;-2.2257,-2.6545,0;-1.1129,-1.3272,0;-2.399,-3.6393,0;-4.205,-8.906,0;-4.3783,-9.8909,0;-.1733,-.9849,0;-3.3386,-3.9817,0;-4.9713,-8.2635,0;-3.6121,-10.5334,0;-3.6852,-5.9514,0;-4.6247,-6.2938,0;-5.0715,-13.8304,0;-4.1319,-13.488,0;3.8198,1.024,0;;1,0,0;-5.4181,-15.8001,0;-3.5119,-4.9666,0;-4.798,-7.2787,0;-5.2448,-14.8153,0;-3.9586,-12.5032,0;2.8799,.6827,0;1.9399,.3413,0;-3.7853,-11.5183,0;4.5854,.3807,0;.5,.8682,0;3.9942,2.0087,0;-2.8005,-11.6916,0;-.903,-2.6334,0;-2.6089,-2.3332,0;-1.496,-1.006,0;-2.0159,-3.9606,0;-3.7353,-8.7349,0;-4.8481,-10.0621,0;.2098,-1.3061,0;-3.7217,-3.6604,0;-5.4411,-8.4347,0;-3.1423,-10.3622,0;-3.302,-6.2727,0;-5.0079,-5.9725,0;-5.4546,-13.5091,0;-3.7488,-13.8093,0;-.47,.1707,0;1.0866,-.4924,0;-4.9257,-15.8868,0;-5.9105,-15.7135,0;-5.5047,-16.2926,0;-3.0194,-5.0532,0;-4.0043,-4.8799,0;-5.2905,-7.192,0;-4.3056,-7.3653,0;-4.7524,-14.9019,0;-5.7372,-14.7286,0;-4.4511,-12.4165,0;-3.4662,-12.5898,0;3.0505,.2127,0;2.7092,1.1527,0;1.7693,.8113,0;2.1106,-.1286,0;-4.2778,-11.4317,0;4.4641,2.1794,0;-2.4792,-11.3084,0;
Duplicates	ChEBI187528_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187528_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187528_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187528_s0.sdf