CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187950_s0 (102315)

Formula C₂₅H₄₄O₂

MW 376.62

InChIKey LHDXYOPBJYRNES-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 70

Rotat_Bonds 18

Unbranched_Chain 11

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.89

logP 7.9589

PSA 37.3

MR 122.639

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.80405

PM7_Total_Energy_ev -4256.58485

PM7_Electronic_Energy_ev -42113.04133

PM7_Dipole_Debye 1.59244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.583

PM7_LUMO_Energy_ev 0.822

PM7_COSMO_Area_square_ang 416.9

PM7_COSMO_Volue_cubic_ang 589.52

PM7_Electron_Affinity_ev -0.822

PM7_Ionization_Energy_ev 9.583

PM7_Energy_Gap_ev 10.405

PM7_Global_Hardness_ev 5.2025

PM7_Global_Softness_ev 0.19221528111484862

PM7_Chemical_Potential_ev -4.3805

PM7_Electronigativity_ev 4.3805

PM7_Back_Donation_Energy_ev -1.300625

PM7_Electrophilicity_ev 1.8441883950024027

OPENEYE_Name (5~{Z},9~{Z},13~{R},17~{S},19~{Z})-13,17,21-trimethyldocosa-5,9,19-trienoic acid

SMILES C(=CCCCC(=O)O)CCC=CCCC(C)CCCC(C)CC=CC(C)C

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

InChI 1/C25H44O2/c1-22(2)16-14-18-24(4)20-15-19-23(3)17-12-10-8-6-5-7-9-11-13-21-25(26)27/h7-10,14,16,22-24H,5-6,11-13,15,17-21H2,1-4H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H44O2/c1-22(2)16-14-18-24(4)20-15-19-23(3)17-12-10-8-6-5-7-9-11-13-21-25(26)27/h7-10,14,16,22-24H,5-6,11-13,15,17-21H2,1-4H3,(H,26,27)/b9-7-,10-8-,16-14-/t23-,24+/m0/s1

AuxInfo 1/1/N:8,9,11,10,12,13,1,2,3,4,14,15,18,5,20,6,19,16,22,21,17,23,25,24,7,26,27/E:(1,2)(26,27)/F:8,9,11,10,12,13,1,2,3,4,14,15,18,5,20,6,19,16,22,21,17,23,25,24,7,27,26/E:(1,2)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;s1;s2s12;s3;s4;s5;s7;s14s17;s15;;s20;s20;s6s8s9;s10s16s21;s11s19s22;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s24;s25;s27;/rC:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;-5.5,11.2583,0;-5,12.1244,0;1.5,-4.3301,0;-6.366,12.4904,0;-4.634,13.4904,0;-5.366,9.0263,0;-1.634,6.5622,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-1.5,4.3301,0;-5,10.3923,0;1,-3.4641,0;.5,-2.5981,0;-2,5.1962,0;-3.5,7.7942,0;-4,8.6603,0;-3,6.9282,0;-5.5,12.9904,0;-4.5,9.5263,0;-2.5,6.0622,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-2,2.5981,0;-1,-.866,0;-.5,3.4641,0;-6,11.2583,0;-4.5,12.1244,0;-6.116,12.0574,0;-6.616,12.9234,0;-6.799,12.2404,0;-4.884,13.9234,0;-4.384,13.0574,0;-4.201,13.7404,0;-5.116,8.5933,0;-5.616,9.4593,0;-5.799,8.7763,0;-1.884,6.9952,0;-1.384,6.1292,0;-1.201,6.8122,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,4.0801,0;-1.067,4.5801,0;-4.567,10.6423,0;-5.433,10.1423,0;.567,-3.7141,0;1.433,-3.2141,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.067,8.0442,0;-3.933,7.5442,0;-4.433,8.4103,0;-3.567,8.9103,0;-2.567,7.1782,0;-3.433,6.6782,0;-5.75,13.4234,0;-4.067,9.7763,0;-2.933,5.8122,0;2.75,-4.7631,0;

Duplicates ChEBI187950_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187950_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187950_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187950_s0.sdf

Formula	C₂₅H₄₄O₂
MW	376.62
InChIKey	LHDXYOPBJYRNES-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	70
Rotat_Bonds	18
Unbranched_Chain	11
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.89
logP	7.9589
PSA	37.3
MR	122.639
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.80405
PM7_Total_Energy_ev	-4256.58485
PM7_Electronic_Energy_ev	-42113.04133
PM7_Dipole_Debye	1.59244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.583
PM7_LUMO_Energy_ev	0.822
PM7_COSMO_Area_square_ang	416.9
PM7_COSMO_Volue_cubic_ang	589.52
PM7_Electron_Affinity_ev	-0.822
PM7_Ionization_Energy_ev	9.583
PM7_Energy_Gap_ev	10.405
PM7_Global_Hardness_ev	5.2025
PM7_Global_Softness_ev	0.19221528111484862
PM7_Chemical_Potential_ev	-4.3805
PM7_Electronigativity_ev	4.3805
PM7_Back_Donation_Energy_ev	-1.300625
PM7_Electrophilicity_ev	1.8441883950024027
OPENEYE_Name	(5~{Z},9~{Z},13~{R},17~{S},19~{Z})-13,17,21-trimethyldocosa-5,9,19-trienoic acid
SMILES	C(=CCCCC(=O)O)CCC=CCCC(C)CCCC(C)CC=CC(C)C
Canonical_SMILES	C[C@@H](CC/C=CCC/C=CCCCC(=O)O)CCC[C@@H](C/C=CC(C)C)C
InChI	1/C25H44O2/c1-22(2)16-14-18-24(4)20-15-19-23(3)17-12-10-8-6-5-7-9-11-13-21-25(26)27/h7-10,14,16,22-24H,5-6,11-13,15,17-21H2,1-4H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H44O2/c1-22(2)16-14-18-24(4)20-15-19-23(3)17-12-10-8-6-5-7-9-11-13-21-25(26)27/h7-10,14,16,22-24H,5-6,11-13,15,17-21H2,1-4H3,(H,26,27)/b9-7-,10-8-,16-14-/t23-,24+/m0/s1
AuxInfo	1/1/N:8,9,11,10,12,13,1,2,3,4,14,15,18,5,20,6,19,16,22,21,17,23,25,24,7,26,27/E:(1,2)(26,27)/F:8,9,11,10,12,13,1,2,3,4,14,15,18,5,20,6,19,16,22,21,17,23,25,24,7,27,26/E:(1,2)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;s1;s2s12;s3;s4;s5;s7;s14s17;s15;;s20;s20;s6s8s9;s10s16s21;s11s19s22;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s24;s25;s27;/rC:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;-5.5,11.2583,0;-5,12.1244,0;1.5,-4.3301,0;-6.366,12.4904,0;-4.634,13.4904,0;-5.366,9.0263,0;-1.634,6.5622,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-1.5,4.3301,0;-5,10.3923,0;1,-3.4641,0;.5,-2.5981,0;-2,5.1962,0;-3.5,7.7942,0;-4,8.6603,0;-3,6.9282,0;-5.5,12.9904,0;-4.5,9.5263,0;-2.5,6.0622,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-2,2.5981,0;-1,-.866,0;-.5,3.4641,0;-6,11.2583,0;-4.5,12.1244,0;-6.116,12.0574,0;-6.616,12.9234,0;-6.799,12.2404,0;-4.884,13.9234,0;-4.384,13.0574,0;-4.201,13.7404,0;-5.116,8.5933,0;-5.616,9.4593,0;-5.799,8.7763,0;-1.884,6.9952,0;-1.384,6.1292,0;-1.201,6.8122,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,4.0801,0;-1.067,4.5801,0;-4.567,10.6423,0;-5.433,10.1423,0;.567,-3.7141,0;1.433,-3.2141,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.067,8.0442,0;-3.933,7.5442,0;-4.433,8.4103,0;-3.567,8.9103,0;-2.567,7.1782,0;-3.433,6.6782,0;-5.75,13.4234,0;-4.067,9.7763,0;-2.933,5.8122,0;2.75,-4.7631,0;
Duplicates	ChEBI187950_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187950_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187950_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187950_s0.sdf