CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178690 (94801)

Formula C₂₂H₂₈O₂

MW 324.46

InChIKey IPQYPILHQXQNIZ-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 67.70629

PM7_Total_Energy_ev -3667.07101

PM7_Electronic_Energy_ev -29584.54462

PM7_Dipole_Debye 1.55552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.996

PM7_LUMO_Energy_ev 0.826

PM7_COSMO_Area_square_ang 371.92

PM7_COSMO_Volue_cubic_ang 481.93

PM7_Electron_Affinity_ev -0.826

PM7_Ionization_Energy_ev 9.996

PM7_Energy_Gap_ev 10.822

PM7_Global_Hardness_ev 5.411

PM7_Global_Softness_ev 0.18480872297172427

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -1.35275

PM7_Electrophilicity_ev 1.942545278137128

OPENEYE_Name docosa-4,7,10,13-tetraynoic acid

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

Canonical_SMILES CCCCCCCCC#CCC#CCC#CCC#CCCC(=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/h2-8,11,14,17,20-21H2,1H3,(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/h2-8,11,14,17,20-21H2,1H3,(H,23,24)

AuxInfo 1/1/N:10,17,19,21,22,20,18,15,8,6,13,4,2,11,1,3,12,5,7,14,16,9,23,24/E:(23,24)/F:10,17,19,21,22,20,18,15,8,6,13,4,2,11,1,3,12,5,7,14,16,9,24,23/rA:52nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;;t5;t6;;;s1s2;s3s5;s4s6;s7;s8;s9s14;s10;s15;s17;s18;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;-5,0,0;4,0,0;-6,0,0;7,0,0;-7,7,0;-1,0,0;2,0,0;-4,0,0;5,0,0;-7,0,0;6,0,0;-7,6,0;-7,1,0;-7,5,0;-7,2,0;-7,4,0;-7,3,0;7.5,-.866,0;7.5,.866,0;-7.5,7,0;-6.5,7,0;-7,7.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-4,-.5,0;-4,.5,0;5,.5,0;5,-.5,0;-7.5,0,0;-7,-.5,0;6,-.5,0;6,.5,0;-6.5,6,0;-7.5,6,0;-7.5,1,0;-6.5,1,0;-6.5,5,0;-7.5,5,0;-7.5,2,0;-6.5,2,0;-6.5,4,0;-7.5,4,0;-7.5,3,0;-6.5,3,0;8,.866,0;

Duplicates ChEBI178690

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178690.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178690.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178690.sdf

Formula	C₂₂H₂₈O₂
MW	324.46
InChIKey	IPQYPILHQXQNIZ-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	67.70629
PM7_Total_Energy_ev	-3667.07101
PM7_Electronic_Energy_ev	-29584.54462
PM7_Dipole_Debye	1.55552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.996
PM7_LUMO_Energy_ev	0.826
PM7_COSMO_Area_square_ang	371.92
PM7_COSMO_Volue_cubic_ang	481.93
PM7_Electron_Affinity_ev	-0.826
PM7_Ionization_Energy_ev	9.996
PM7_Energy_Gap_ev	10.822
PM7_Global_Hardness_ev	5.411
PM7_Global_Softness_ev	0.18480872297172427
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-1.35275
PM7_Electrophilicity_ev	1.942545278137128
OPENEYE_Name	docosa-4,7,10,13-tetraynoic acid
SMILES	C(#CCC#CCCC(=O)O)CC#CCC#CCCCCCCCC
Canonical_SMILES	CCCCCCCCC#CCC#CCC#CCC#CCCC(=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/h2-8,11,14,17,20-21H2,1H3,(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/h2-8,11,14,17,20-21H2,1H3,(H,23,24)
AuxInfo	1/1/N:10,17,19,21,22,20,18,15,8,6,13,4,2,11,1,3,12,5,7,14,16,9,23,24/E:(23,24)/F:10,17,19,21,22,20,18,15,8,6,13,4,2,11,1,3,12,5,7,14,16,9,24,23/rA:52nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;;t5;t6;;;s1s2;s3s5;s4s6;s7;s8;s9s14;s10;s15;s17;s18;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;-5,0,0;4,0,0;-6,0,0;7,0,0;-7,7,0;-1,0,0;2,0,0;-4,0,0;5,0,0;-7,0,0;6,0,0;-7,6,0;-7,1,0;-7,5,0;-7,2,0;-7,4,0;-7,3,0;7.5,-.866,0;7.5,.866,0;-7.5,7,0;-6.5,7,0;-7,7.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-4,-.5,0;-4,.5,0;5,.5,0;5,-.5,0;-7.5,0,0;-7,-.5,0;6,-.5,0;6,.5,0;-6.5,6,0;-7.5,6,0;-7.5,1,0;-6.5,1,0;-6.5,5,0;-7.5,5,0;-7.5,2,0;-6.5,2,0;-6.5,4,0;-7.5,4,0;-7.5,3,0;-6.5,3,0;8,.866,0;
Duplicates	ChEBI178690
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178690.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178690.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178690.sdf