CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187924 (102300)

Formula C₂₄H₄₀O₂

MW 360.58

InChIKey RZHACVKGHNMWOP-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 19

Unbranched_Chain 23

Chiral_Centers 0

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 9.15

logP 7.7771

PSA 37.3

MR 117.358

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.28736

PM7_Total_Energy_ev -4079.1124

PM7_Electronic_Energy_ev -35141.60002

PM7_Dipole_Debye 3.7876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -1.166

PM7_COSMO_Area_square_ang 449.16

PM7_COSMO_Volue_cubic_ang 554.6

PM7_Electron_Affinity_ev 1.166

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -5.019

PM7_Electronigativity_ev 5.019

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 3.2689282377368283

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E})-tetracosa-2,4,6,8-tetraenoic acid

SMILES C(=CC=CC(=O)O)C=CC=CCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC/C=C/C=C/C=C/C=C/C(=O)O

InChI 1/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h16-23H,2-15H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h16-23H,2-15H2,1H3,(H,25,26)/b17-16+,19-18+,21-20+,23-22+

AuxInfo 1/1/N:10,12,14,16,18,20,22,24,23,21,19,17,15,13,11,8,7,4,3,1,2,5,6,9,25,26/E:(25,26)/F:10,12,14,16,18,20,22,24,23,21,19,17,15,13,11,8,7,4,3,1,2,5,6,9,26,25/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;w7;s6;;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;d9;s9;s1;s2;s3;s4;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;s26;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;-2,1.7321,0;-3,1.7321,0;0,-3.4641,0;-10.5,14.7224,0;-3.5,2.5981,0;-10,13.8564,0;-4,3.4641,0;-9.5,12.9904,0;-4.5,4.3301,0;-9,12.1244,0;-5,5.1962,0;-8.5,11.2583,0;-5.5,6.0622,0;-8,10.3923,0;-6,6.9282,0;-7.5,9.5263,0;-6.5,7.7942,0;-7,8.6603,0;1,-3.4641,0;-.5,-4.3301,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;.5,-1.7321,0;-1,-2.5981,0;-1.75,2.1651,0;-3.25,1.299,0;-10.067,14.9724,0;-10.933,14.4724,0;-10.75,15.1554,0;-3.067,2.8481,0;-3.933,2.3481,0;-10.433,13.6064,0;-9.567,14.1064,0;-3.567,3.7141,0;-4.433,3.2141,0;-9.933,12.7404,0;-9.067,13.2404,0;-4.067,4.5801,0;-4.933,4.0801,0;-9.433,11.8744,0;-8.567,12.3744,0;-4.567,5.4462,0;-5.433,4.9462,0;-8.933,11.0083,0;-8.067,11.5083,0;-5.067,6.3122,0;-5.933,5.8122,0;-8.433,10.1423,0;-7.567,10.6423,0;-5.567,7.1782,0;-6.433,6.6782,0;-7.933,9.2763,0;-7.067,9.7763,0;-6.067,8.0442,0;-6.933,7.5442,0;-7.433,8.4103,0;-6.567,8.9103,0;-.25,-4.7631,0;

Duplicates ChEBI187924

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187924.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187924.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187924.sdf

Formula	C₂₄H₄₀O₂
MW	360.58
InChIKey	RZHACVKGHNMWOP-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	19
Unbranched_Chain	23
Chiral_Centers	0
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	9.15
logP	7.7771
PSA	37.3
MR	117.358
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.28736
PM7_Total_Energy_ev	-4079.1124
PM7_Electronic_Energy_ev	-35141.60002
PM7_Dipole_Debye	3.7876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-1.166
PM7_COSMO_Area_square_ang	449.16
PM7_COSMO_Volue_cubic_ang	554.6
PM7_Electron_Affinity_ev	1.166
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-5.019
PM7_Electronigativity_ev	5.019
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	3.2689282377368283
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E})-tetracosa-2,4,6,8-tetraenoic acid
SMILES	C(=CC=CC(=O)O)C=CC=CCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC/C=C/C=C/C=C/C=C/C(=O)O
InChI	1/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h16-23H,2-15H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h16-23H,2-15H2,1H3,(H,25,26)/b17-16+,19-18+,21-20+,23-22+
AuxInfo	1/1/N:10,12,14,16,18,20,22,24,23,21,19,17,15,13,11,8,7,4,3,1,2,5,6,9,25,26/E:(25,26)/F:10,12,14,16,18,20,22,24,23,21,19,17,15,13,11,8,7,4,3,1,2,5,6,9,26,25/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;w7;s6;;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;d9;s9;s1;s2;s3;s4;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;s26;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;-2,1.7321,0;-3,1.7321,0;0,-3.4641,0;-10.5,14.7224,0;-3.5,2.5981,0;-10,13.8564,0;-4,3.4641,0;-9.5,12.9904,0;-4.5,4.3301,0;-9,12.1244,0;-5,5.1962,0;-8.5,11.2583,0;-5.5,6.0622,0;-8,10.3923,0;-6,6.9282,0;-7.5,9.5263,0;-6.5,7.7942,0;-7,8.6603,0;1,-3.4641,0;-.5,-4.3301,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;.5,-1.7321,0;-1,-2.5981,0;-1.75,2.1651,0;-3.25,1.299,0;-10.067,14.9724,0;-10.933,14.4724,0;-10.75,15.1554,0;-3.067,2.8481,0;-3.933,2.3481,0;-10.433,13.6064,0;-9.567,14.1064,0;-3.567,3.7141,0;-4.433,3.2141,0;-9.933,12.7404,0;-9.067,13.2404,0;-4.067,4.5801,0;-4.933,4.0801,0;-9.433,11.8744,0;-8.567,12.3744,0;-4.567,5.4462,0;-5.433,4.9462,0;-8.933,11.0083,0;-8.067,11.5083,0;-5.067,6.3122,0;-5.933,5.8122,0;-8.433,10.1423,0;-7.567,10.6423,0;-5.567,7.1782,0;-6.433,6.6782,0;-7.933,9.2763,0;-7.067,9.7763,0;-6.067,8.0442,0;-6.933,7.5442,0;-7.433,8.4103,0;-6.567,8.9103,0;-.25,-4.7631,0;
Duplicates	ChEBI187924
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187924.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187924.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187924.sdf