CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187941 (102309)

Formula C₂₄H₄₂O₂

MW 362.59

InChIKey FMLZWXPBUZXGNQ-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 20

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 7.77

logP 8.0011

PSA 37.3

MR 117.832

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.20744

PM7_Total_Energy_ev -4106.66229

PM7_Electronic_Energy_ev -33660.41613

PM7_Dipole_Debye 2.29999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.607

PM7_LUMO_Energy_ev 0.804

PM7_COSMO_Area_square_ang 470.87

PM7_COSMO_Volue_cubic_ang 550.39

PM7_Electron_Affinity_ev -0.804

PM7_Ionization_Energy_ev 9.607

PM7_Energy_Gap_ev 10.411

PM7_Global_Hardness_ev 5.2055

PM7_Global_Softness_ev 0.19210450485063874

PM7_Chemical_Potential_ev -4.4015

PM7_Electronigativity_ev 4.4015

PM7_Back_Donation_Energy_ev -1.301375

PM7_Electrophilicity_ev 1.8608397128037653

OPENEYE_Name (15~{Z},18~{Z},21~{Z})-tetracosa-15,18,21-trienoic acid

SMILES C(=CCC=CCCCCCCCCCCCCCC(=O)O)CC=CCC

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

InChI 1/C24H42O2/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/h3-4,6-7,9-10H,2,5,8,11-23H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H42O2/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/h3-4,6-7,9-10H,2,5,8,11-23H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-

AuxInfo 1/1/N:8,11,5,3,9,1,2,10,4,6,12,14,16,18,20,22,24,23,21,19,17,15,13,7,25,26/E:(25,26)/F:8,11,5,3,9,1,2,10,4,6,12,14,16,18,20,22,24,23,21,19,17,15,13,7,26,25/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s8;s6;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;d7;s7;s1;s2;s3;s4;s5;s6;s8;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;s26;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;7,-15.5885,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;6.5,-14.7224,0;1,-5.1962,0;6,-13.8564,0;1.5,-6.0622,0;5.5,-12.9904,0;2,-6.9282,0;5,-12.1244,0;2.5,-7.7942,0;4.5,-11.2583,0;3,-8.6603,0;4,-10.3923,0;3.5,-9.5263,0;6.5,-16.4545,0;8,-15.5885,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;6.067,-14.9724,0;6.933,-14.4724,0;1.433,-4.9462,0;.567,-5.4462,0;5.567,-14.1064,0;6.433,-13.6064,0;1.933,-5.8122,0;1.067,-6.3122,0;5.067,-13.2404,0;5.933,-12.7404,0;2.433,-6.6782,0;1.567,-7.1782,0;4.567,-12.3744,0;5.433,-11.8744,0;2.933,-7.5442,0;2.067,-8.0442,0;4.067,-11.5083,0;4.933,-11.0083,0;3.433,-8.4103,0;2.567,-8.9103,0;3.567,-10.6423,0;4.433,-10.1423,0;3.933,-9.2763,0;3.067,-9.7763,0;8.25,-16.0215,0;

Duplicates ChEBI187941

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187941.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187941.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187941.sdf

Formula	C₂₄H₄₂O₂
MW	362.59
InChIKey	FMLZWXPBUZXGNQ-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	20
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	7.77
logP	8.0011
PSA	37.3
MR	117.832
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.20744
PM7_Total_Energy_ev	-4106.66229
PM7_Electronic_Energy_ev	-33660.41613
PM7_Dipole_Debye	2.29999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.607
PM7_LUMO_Energy_ev	0.804
PM7_COSMO_Area_square_ang	470.87
PM7_COSMO_Volue_cubic_ang	550.39
PM7_Electron_Affinity_ev	-0.804
PM7_Ionization_Energy_ev	9.607
PM7_Energy_Gap_ev	10.411
PM7_Global_Hardness_ev	5.2055
PM7_Global_Softness_ev	0.19210450485063874
PM7_Chemical_Potential_ev	-4.4015
PM7_Electronigativity_ev	4.4015
PM7_Back_Donation_Energy_ev	-1.301375
PM7_Electrophilicity_ev	1.8608397128037653
OPENEYE_Name	(15~{Z},18~{Z},21~{Z})-tetracosa-15,18,21-trienoic acid
SMILES	C(=CCC=CCCCCCCCCCCCCCC(=O)O)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCCCCCCCC(=O)O
InChI	1/C24H42O2/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/h3-4,6-7,9-10H,2,5,8,11-23H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H42O2/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/h3-4,6-7,9-10H,2,5,8,11-23H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-
AuxInfo	1/1/N:8,11,5,3,9,1,2,10,4,6,12,14,16,18,20,22,24,23,21,19,17,15,13,7,25,26/E:(25,26)/F:8,11,5,3,9,1,2,10,4,6,12,14,16,18,20,22,24,23,21,19,17,15,13,7,26,25/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s8;s6;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;d7;s7;s1;s2;s3;s4;s5;s6;s8;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;s26;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;7,-15.5885,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;6.5,-14.7224,0;1,-5.1962,0;6,-13.8564,0;1.5,-6.0622,0;5.5,-12.9904,0;2,-6.9282,0;5,-12.1244,0;2.5,-7.7942,0;4.5,-11.2583,0;3,-8.6603,0;4,-10.3923,0;3.5,-9.5263,0;6.5,-16.4545,0;8,-15.5885,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;6.067,-14.9724,0;6.933,-14.4724,0;1.433,-4.9462,0;.567,-5.4462,0;5.567,-14.1064,0;6.433,-13.6064,0;1.933,-5.8122,0;1.067,-6.3122,0;5.067,-13.2404,0;5.933,-12.7404,0;2.433,-6.6782,0;1.567,-7.1782,0;4.567,-12.3744,0;5.433,-11.8744,0;2.933,-7.5442,0;2.067,-8.0442,0;4.067,-11.5083,0;4.933,-11.0083,0;3.433,-8.4103,0;2.567,-8.9103,0;3.567,-10.6423,0;4.433,-10.1423,0;3.933,-9.2763,0;3.067,-9.7763,0;8.25,-16.0215,0;
Duplicates	ChEBI187941
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187941.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187941.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187941.sdf