CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188023 (102383)

Formula C₂₅H₄₆O₂

MW 378.64

InChIKey IFDKMNCNGRJPIB-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 72

Rotat_Bonds 21

Unbranched_Chain 21

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 8.27

logP 8.4711

PSA 37.3

MR 123.113

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.65133

PM7_Total_Energy_ev -4284.31952

PM7_Electronic_Energy_ev -40100.7219

PM7_Dipole_Debye 1.68032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.618

PM7_LUMO_Energy_ev 0.882

PM7_COSMO_Area_square_ang 460.19

PM7_COSMO_Volue_cubic_ang 585.63

PM7_Electron_Affinity_ev -0.882

PM7_Ionization_Energy_ev 9.618

PM7_Energy_Gap_ev 10.5

PM7_Global_Hardness_ev 5.25

PM7_Global_Softness_ev 0.19047619047619047

PM7_Chemical_Potential_ev -4.368

PM7_Electronigativity_ev 4.368

PM7_Back_Donation_Energy_ev -1.3125

PM7_Electrophilicity_ev 1.817088

OPENEYE_Name (5~{Z},9~{Z})-23-methyltetracosa-5,9-dienoic acid

SMILES C(=CCCCC(=O)O)CCC=CCCCCCCCCCCCCC(C)C

Canonical_SMILES CC(CCCCCCCCCCCC/C=CCC/C=CCCCC(=O)O)C

InChI 1/C25H46O2/c1-24(2)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25(26)27/h7,9,15,17,24H,3-6,8,10-14,16,18-23H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H46O2/c1-24(2)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25(26)27/h7,9,15,17,24H,3-6,8,10-14,16,18-23H2,1-2H3,(H,26,27)/b9-7-,17-15-

AuxInfo 1/1/N:6,7,14,15,11,16,4,17,2,18,9,19,8,20,1,21,3,22,10,23,13,24,12,25,5,26,27/E:(1,2)(26,27)/F:6,7,14,15,11,16,4,17,2,18,9,19,8,20,1,21,3,22,10,23,13,24,12,25,5,27,26/E:(1,2)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1;s2s8;s3;s4;s5;s10s12;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s6s7s24;d5;s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;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;s27;/rC:;-1.5,2.5981,0;-.5,-.866,0;-2.5,2.5981,0;1.5,-4.3301,0;-9.866,-8.1602,0;-9.5,-9.5263,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-3,1.7321,0;1,-3.4641,0;.5,-2.5981,0;-3.5,.866,0;-4,0,0;-4.5,-.866,0;-5,-1.732,0;-5.5,-2.5981,0;-6,-3.4641,0;-6.5,-4.3301,0;-7,-5.1961,0;-7.5,-6.0622,0;-8,-6.9282,0;-8.5,-7.7942,0;-9,-8.6602,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-1.25,3.0311,0;-1,-.866,0;-2.75,3.0311,0;-9.616,-7.7272,0;-10.116,-8.5933,0;-10.299,-7.9102,0;-9.933,-9.2763,0;-9.067,-9.7763,0;-9.75,-9.9593,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;.433,-1.4821,0;-.433,-1.9821,0;-2.567,1.4821,0;-3.433,1.9821,0;.567,-3.7141,0;1.433,-3.2141,0;.933,-2.3481,0;.067,-2.8481,0;-3.067,.616,0;-3.933,1.116,0;-3.567,-.25,0;-4.433,.25,0;-4.067,-1.116,0;-4.933,-.616,0;-4.567,-1.982,0;-5.433,-1.482,0;-5.067,-2.8481,0;-5.933,-2.3481,0;-5.567,-3.7141,0;-6.433,-3.2141,0;-6.933,-4.0801,0;-6.067,-4.5801,0;-7.433,-4.9461,0;-6.567,-5.4461,0;-7.933,-5.8122,0;-7.067,-6.3122,0;-8.433,-6.6782,0;-7.567,-7.1782,0;-8.933,-7.5442,0;-8.067,-8.0442,0;-8.567,-8.9102,0;2.75,-4.7631,0;

Duplicates ChEBI188023

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188023.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188023.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188023.sdf

Formula	C₂₅H₄₆O₂
MW	378.64
InChIKey	IFDKMNCNGRJPIB-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	72
Rotat_Bonds	21
Unbranched_Chain	21
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	8.27
logP	8.4711
PSA	37.3
MR	123.113
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.65133
PM7_Total_Energy_ev	-4284.31952
PM7_Electronic_Energy_ev	-40100.7219
PM7_Dipole_Debye	1.68032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.618
PM7_LUMO_Energy_ev	0.882
PM7_COSMO_Area_square_ang	460.19
PM7_COSMO_Volue_cubic_ang	585.63
PM7_Electron_Affinity_ev	-0.882
PM7_Ionization_Energy_ev	9.618
PM7_Energy_Gap_ev	10.5
PM7_Global_Hardness_ev	5.25
PM7_Global_Softness_ev	0.19047619047619047
PM7_Chemical_Potential_ev	-4.368
PM7_Electronigativity_ev	4.368
PM7_Back_Donation_Energy_ev	-1.3125
PM7_Electrophilicity_ev	1.817088
OPENEYE_Name	(5~{Z},9~{Z})-23-methyltetracosa-5,9-dienoic acid
SMILES	C(=CCCCC(=O)O)CCC=CCCCCCCCCCCCCC(C)C
Canonical_SMILES	CC(CCCCCCCCCCCC/C=CCC/C=CCCCC(=O)O)C
InChI	1/C25H46O2/c1-24(2)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25(26)27/h7,9,15,17,24H,3-6,8,10-14,16,18-23H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H46O2/c1-24(2)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25(26)27/h7,9,15,17,24H,3-6,8,10-14,16,18-23H2,1-2H3,(H,26,27)/b9-7-,17-15-
AuxInfo	1/1/N:6,7,14,15,11,16,4,17,2,18,9,19,8,20,1,21,3,22,10,23,13,24,12,25,5,26,27/E:(1,2)(26,27)/F:6,7,14,15,11,16,4,17,2,18,9,19,8,20,1,21,3,22,10,23,13,24,12,25,5,27,26/E:(1,2)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1;s2s8;s3;s4;s5;s10s12;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s6s7s24;d5;s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;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;s27;/rC:;-1.5,2.5981,0;-.5,-.866,0;-2.5,2.5981,0;1.5,-4.3301,0;-9.866,-8.1602,0;-9.5,-9.5263,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-3,1.7321,0;1,-3.4641,0;.5,-2.5981,0;-3.5,.866,0;-4,0,0;-4.5,-.866,0;-5,-1.732,0;-5.5,-2.5981,0;-6,-3.4641,0;-6.5,-4.3301,0;-7,-5.1961,0;-7.5,-6.0622,0;-8,-6.9282,0;-8.5,-7.7942,0;-9,-8.6602,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-1.25,3.0311,0;-1,-.866,0;-2.75,3.0311,0;-9.616,-7.7272,0;-10.116,-8.5933,0;-10.299,-7.9102,0;-9.933,-9.2763,0;-9.067,-9.7763,0;-9.75,-9.9593,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;.433,-1.4821,0;-.433,-1.9821,0;-2.567,1.4821,0;-3.433,1.9821,0;.567,-3.7141,0;1.433,-3.2141,0;.933,-2.3481,0;.067,-2.8481,0;-3.067,.616,0;-3.933,1.116,0;-3.567,-.25,0;-4.433,.25,0;-4.067,-1.116,0;-4.933,-.616,0;-4.567,-1.982,0;-5.433,-1.482,0;-5.067,-2.8481,0;-5.933,-2.3481,0;-5.567,-3.7141,0;-6.433,-3.2141,0;-6.933,-4.0801,0;-6.067,-4.5801,0;-7.433,-4.9461,0;-6.567,-5.4461,0;-7.933,-5.8122,0;-7.067,-6.3122,0;-8.433,-6.6782,0;-7.567,-7.1782,0;-8.933,-7.5442,0;-8.067,-8.0442,0;-8.567,-8.9102,0;2.75,-4.7631,0;
Duplicates	ChEBI188023
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188023.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188023.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188023.sdf