CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178689 (94800)

Formula C₂₂H₂₈O₂

MW 324.46

InChIKey GVGOPWDYQYWCIZ-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 13

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 6.6

logP 4.7857

PSA 37.3

MR 102.288

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.83791

PM7_Total_Energy_ev -3667.11056

PM7_Electronic_Energy_ev -30523.16211

PM7_Dipole_Debye 1.36635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.946

PM7_LUMO_Energy_ev 0.978

PM7_COSMO_Area_square_ang 356.57

PM7_COSMO_Volue_cubic_ang 485.19

PM7_Electron_Affinity_ev -0.978

PM7_Ionization_Energy_ev 9.946

PM7_Energy_Gap_ev 10.924

PM7_Global_Hardness_ev 5.462

PM7_Global_Softness_ev 0.1830831197363603

PM7_Chemical_Potential_ev -4.484

PM7_Electronigativity_ev 4.484

PM7_Back_Donation_Energy_ev -1.3655

PM7_Electrophilicity_ev 1.8405580373489565

OPENEYE_Name docosa-5,8,11,14-tetraynoic acid

SMILES C(#CCC#CCCCC(=O)O)CC#CCC#CCCCCCCC

Canonical_SMILES CCCCCCCC#CCC#CCC#CCC#CCCCC(=O)O

InChI 1/C22H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-7,10,13,16,19-21H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-7,10,13,16,19-21H2,1H3,(H,23,24)

AuxInfo 1/1/N:10,17,20,22,21,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,9,23,24/E:(23,24)/F:10,17,20,22,21,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,9,24,23/rA:52nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;;t5;t6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14s16;s15;s17;s19;s20s21;d9;s9;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;s24;/rC:;-2,0,0;1,0,0;-3,0,0;3,0,0;-4,1,0;4,0,0;-4,2,0;8,0,0;-4,9,0;-1,0,0;2,0,0;-4,0,0;5,0,0;-4,3,0;7,0,0;-4,8,0;6,0,0;-4,4,0;-4,7,0;-4,5,0;-4,6,0;8.5,-.866,0;8.5,.866,0;-4.5,9,0;-3.5,9,0;-4,9.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-4.5,0,0;-4,-.5,0;5,.5,0;5,-.5,0;-4.5,3,0;-3.5,3,0;7,-.5,0;7,.5,0;-3.5,8,0;-4.5,8,0;6,.5,0;6,-.5,0;-4.5,4,0;-3.5,4,0;-3.5,7,0;-4.5,7,0;-4.5,5,0;-3.5,5,0;-3.5,6,0;-4.5,6,0;9,.866,0;

Duplicates ChEBI178689

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178689.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178689.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178689.sdf

Formula	C₂₂H₂₈O₂
MW	324.46
InChIKey	GVGOPWDYQYWCIZ-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	13
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	6.6
logP	4.7857
PSA	37.3
MR	102.288
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.83791
PM7_Total_Energy_ev	-3667.11056
PM7_Electronic_Energy_ev	-30523.16211
PM7_Dipole_Debye	1.36635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.946
PM7_LUMO_Energy_ev	0.978
PM7_COSMO_Area_square_ang	356.57
PM7_COSMO_Volue_cubic_ang	485.19
PM7_Electron_Affinity_ev	-0.978
PM7_Ionization_Energy_ev	9.946
PM7_Energy_Gap_ev	10.924
PM7_Global_Hardness_ev	5.462
PM7_Global_Softness_ev	0.1830831197363603
PM7_Chemical_Potential_ev	-4.484
PM7_Electronigativity_ev	4.484
PM7_Back_Donation_Energy_ev	-1.3655
PM7_Electrophilicity_ev	1.8405580373489565
OPENEYE_Name	docosa-5,8,11,14-tetraynoic acid
SMILES	C(#CCC#CCCCC(=O)O)CC#CCC#CCCCCCCC
Canonical_SMILES	CCCCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChI	1/C22H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-7,10,13,16,19-21H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-7,10,13,16,19-21H2,1H3,(H,23,24)
AuxInfo	1/1/N:10,17,20,22,21,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,9,23,24/E:(23,24)/F:10,17,20,22,21,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,9,24,23/rA:52nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;;t5;t6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14s16;s15;s17;s19;s20s21;d9;s9;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;s24;/rC:;-2,0,0;1,0,0;-3,0,0;3,0,0;-4,1,0;4,0,0;-4,2,0;8,0,0;-4,9,0;-1,0,0;2,0,0;-4,0,0;5,0,0;-4,3,0;7,0,0;-4,8,0;6,0,0;-4,4,0;-4,7,0;-4,5,0;-4,6,0;8.5,-.866,0;8.5,.866,0;-4.5,9,0;-3.5,9,0;-4,9.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-4.5,0,0;-4,-.5,0;5,.5,0;5,-.5,0;-4.5,3,0;-3.5,3,0;7,-.5,0;7,.5,0;-3.5,8,0;-4.5,8,0;6,.5,0;6,-.5,0;-4.5,4,0;-3.5,4,0;-3.5,7,0;-4.5,7,0;-4.5,5,0;-3.5,5,0;-3.5,6,0;-4.5,6,0;9,.866,0;
Duplicates	ChEBI178689
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178689.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178689.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178689.sdf