CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187571 (101985)

Formula C₁₈H₂₄O₂

MW 272.39

InChIKey IGJLJPLDUJBVCQ-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 17

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 5.34

logP 4.3309

PSA 37.3

MR 85.7878

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.43303

PM7_Total_Energy_ev -3123.51791

PM7_Electronic_Energy_ev -22146.61133

PM7_Dipole_Debye 1.4866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.287

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 337.6

PM7_COSMO_Volue_cubic_ang 395.06

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 9.287

PM7_Energy_Gap_ev 9.154

PM7_Global_Hardness_ev 4.577

PM7_Global_Softness_ev 0.2184837229626393

PM7_Chemical_Potential_ev -4.71

PM7_Electronigativity_ev 4.71

PM7_Back_Donation_Energy_ev -1.14425

PM7_Electrophilicity_ev 2.423432379287743

OPENEYE_Name (9~{Z},16~{Z})-octadeca-9,16-dien-12,14-diynoic acid

SMILES C(#CC=CC)C#CCC=CCCCCCCCC(=O)O

Canonical_SMILES C/C=CC#CC#CC/C=CCCCCCCCC(=O)O

InChI 1/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,9-10H,8,11-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,9-10H,8,11-17H2,1H3,(H,19,20)/b3-2-,10-9-

AuxInfo 1/1/N:10,6,5,3,1,2,4,11,7,8,12,14,16,18,17,15,13,9,19,20/E:(19,20)/F:10,6,5,3,1,2,4,11,7,8,12,14,16,18,17,15,13,9,20,19/rA:44nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;w5;;w7;;s6;s4s7;s8;s9;s12;s13;s14;s15;s16s17;d9;s9;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;-2.5,.866,0;4,0,0;4.5,-.866,0;12.5,-.866,0;-2,1.7321,0;3,0,0;5.5,-.866,0;11.5,-.866,0;6.5,-.866,0;10.5,-.866,0;7.5,-.866,0;9.5,-.866,0;8.5,-.866,0;13,-1.7321,0;13,0,0;-2.25,-.433,0;-3,.866,0;4.25,.433,0;4.25,-1.299,0;-2.433,1.9821,0;-1.567,1.4821,0;-1.75,2.1651,0;3,.5,0;3,-.5,0;5.5,-.366,0;5.5,-1.366,0;11.5,-1.366,0;11.5,-.366,0;6.5,-.366,0;6.5,-1.366,0;10.5,-1.366,0;10.5,-.366,0;7.5,-.366,0;7.5,-1.366,0;9.5,-1.366,0;9.5,-.366,0;8.5,-.366,0;8.5,-1.366,0;13.5,0,0;

Duplicates ChEBI187571

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187571.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187571.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187571.sdf

Formula	C₁₈H₂₄O₂
MW	272.39
InChIKey	IGJLJPLDUJBVCQ-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	17
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	5.34
logP	4.3309
PSA	37.3
MR	85.7878
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.43303
PM7_Total_Energy_ev	-3123.51791
PM7_Electronic_Energy_ev	-22146.61133
PM7_Dipole_Debye	1.4866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.287
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	337.6
PM7_COSMO_Volue_cubic_ang	395.06
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	9.287
PM7_Energy_Gap_ev	9.154
PM7_Global_Hardness_ev	4.577
PM7_Global_Softness_ev	0.2184837229626393
PM7_Chemical_Potential_ev	-4.71
PM7_Electronigativity_ev	4.71
PM7_Back_Donation_Energy_ev	-1.14425
PM7_Electrophilicity_ev	2.423432379287743
OPENEYE_Name	(9~{Z},16~{Z})-octadeca-9,16-dien-12,14-diynoic acid
SMILES	C(#CC=CC)C#CCC=CCCCCCCCC(=O)O
Canonical_SMILES	C/C=CC#CC#CC/C=CCCCCCCCC(=O)O
InChI	1/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,9-10H,8,11-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,9-10H,8,11-17H2,1H3,(H,19,20)/b3-2-,10-9-
AuxInfo	1/1/N:10,6,5,3,1,2,4,11,7,8,12,14,16,18,17,15,13,9,19,20/E:(19,20)/F:10,6,5,3,1,2,4,11,7,8,12,14,16,18,17,15,13,9,20,19/rA:44nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;w5;;w7;;s6;s4s7;s8;s9;s12;s13;s14;s15;s16s17;d9;s9;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;-2.5,.866,0;4,0,0;4.5,-.866,0;12.5,-.866,0;-2,1.7321,0;3,0,0;5.5,-.866,0;11.5,-.866,0;6.5,-.866,0;10.5,-.866,0;7.5,-.866,0;9.5,-.866,0;8.5,-.866,0;13,-1.7321,0;13,0,0;-2.25,-.433,0;-3,.866,0;4.25,.433,0;4.25,-1.299,0;-2.433,1.9821,0;-1.567,1.4821,0;-1.75,2.1651,0;3,.5,0;3,-.5,0;5.5,-.366,0;5.5,-1.366,0;11.5,-1.366,0;11.5,-.366,0;6.5,-.366,0;6.5,-1.366,0;10.5,-1.366,0;10.5,-.366,0;7.5,-.366,0;7.5,-1.366,0;9.5,-1.366,0;9.5,-.366,0;8.5,-.366,0;8.5,-1.366,0;13.5,0,0;
Duplicates	ChEBI187571
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187571.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187571.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187571.sdf