CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190799 (104688)

Formula C₂₂H₃₀O₂

MW 326.48

InChIKey OXENLKNOBTVOJA-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 14

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 0

XLogP3 0

XLogP 4.93

logP 5.9961

PSA 37.3

MR 105.432

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.0092

PM7_Total_Energy_ev -3695.51555

PM7_Electronic_Energy_ev -31158.0443

PM7_Dipole_Debye 1.5831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev 0.905

PM7_COSMO_Area_square_ang 366.52

PM7_COSMO_Volue_cubic_ang 473.37

PM7_Electron_Affinity_ev -0.905

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 10.46

PM7_Global_Hardness_ev 5.23

PM7_Global_Softness_ev 0.19120458891013384

PM7_Chemical_Potential_ev -4.325

PM7_Electronigativity_ev 4.325

PM7_Back_Donation_Energy_ev -1.3075

PM7_Electrophilicity_ev 1.7883006692160612

OPENEYE_Name (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaen-4-ynoic acid

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

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CC/C=CCC#CCCC(=O)O

InChI 1/C22H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-

AuxInfo 1/1/N:14,21,12,11,20,10,9,19,8,7,18,6,5,17,4,3,15,1,2,16,22,13,23,24/E:(23,24)/F:14,21,12,11,20,10,9,19,8,7,18,6,5,17,4,3,15,1,2,16,22,13,24,23/rA:54nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;w3;;w5;;w7;;w9;;w11;;;s1s3;s2;s4s5;s6s7;s8s9;s10s11;s12s14;s13s16;d13;s13;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:;1,0,0;-2,0,0;-2.5,-.866,0;-4.5,-.866,0;-5,-1.7321,0;-7,-1.7321,0;-7.5,-2.5981,0;-9.5,-2.5981,0;-10,-3.4641,0;-12,-3.4641,0;-12.5,-4.3301,0;4,0,0;-14.5,-4.3301,0;-1,0,0;2,0,0;-3.5,-.866,0;-6,-1.7321,0;-8.5,-2.5981,0;-11,-3.4641,0;-13.5,-4.3301,0;3,0,0;4.5,-.866,0;4.5,.866,0;-2.25,.433,0;-2.25,-1.299,0;-4.75,-.433,0;-4.75,-2.1651,0;-7.25,-1.299,0;-7.25,-3.0311,0;-9.75,-2.1651,0;-9.75,-3.8971,0;-12.25,-3.0311,0;-12.25,-4.7631,0;-14.5,-3.8301,0;-14.5,-4.8301,0;-15,-4.3301,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-3.5,-.366,0;-3.5,-1.366,0;-6,-1.2321,0;-6,-2.232,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-11,-2.9641,0;-11,-3.9641,0;-13.5,-3.8301,0;-13.5,-4.8301,0;3,-.5,0;3,.5,0;5,.866,0;

Duplicates ChEBI190799

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190799.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190799.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190799.sdf

Formula	C₂₂H₃₀O₂
MW	326.48
InChIKey	OXENLKNOBTVOJA-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	14
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	0
XLogP3	0
XLogP	4.93
logP	5.9961
PSA	37.3
MR	105.432
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.0092
PM7_Total_Energy_ev	-3695.51555
PM7_Electronic_Energy_ev	-31158.0443
PM7_Dipole_Debye	1.5831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	0.905
PM7_COSMO_Area_square_ang	366.52
PM7_COSMO_Volue_cubic_ang	473.37
PM7_Electron_Affinity_ev	-0.905
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	10.46
PM7_Global_Hardness_ev	5.23
PM7_Global_Softness_ev	0.19120458891013384
PM7_Chemical_Potential_ev	-4.325
PM7_Electronigativity_ev	4.325
PM7_Back_Donation_Energy_ev	-1.3075
PM7_Electrophilicity_ev	1.7883006692160612
OPENEYE_Name	(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaen-4-ynoic acid
SMILES	C(#CCCC(=O)O)CC=CCC=CCC=CCC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CCC#CCCC(=O)O
InChI	1/C22H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-
AuxInfo	1/1/N:14,21,12,11,20,10,9,19,8,7,18,6,5,17,4,3,15,1,2,16,22,13,23,24/E:(23,24)/F:14,21,12,11,20,10,9,19,8,7,18,6,5,17,4,3,15,1,2,16,22,13,24,23/rA:54nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;w3;;w5;;w7;;w9;;w11;;;s1s3;s2;s4s5;s6s7;s8s9;s10s11;s12s14;s13s16;d13;s13;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:;1,0,0;-2,0,0;-2.5,-.866,0;-4.5,-.866,0;-5,-1.7321,0;-7,-1.7321,0;-7.5,-2.5981,0;-9.5,-2.5981,0;-10,-3.4641,0;-12,-3.4641,0;-12.5,-4.3301,0;4,0,0;-14.5,-4.3301,0;-1,0,0;2,0,0;-3.5,-.866,0;-6,-1.7321,0;-8.5,-2.5981,0;-11,-3.4641,0;-13.5,-4.3301,0;3,0,0;4.5,-.866,0;4.5,.866,0;-2.25,.433,0;-2.25,-1.299,0;-4.75,-.433,0;-4.75,-2.1651,0;-7.25,-1.299,0;-7.25,-3.0311,0;-9.75,-2.1651,0;-9.75,-3.8971,0;-12.25,-3.0311,0;-12.25,-4.7631,0;-14.5,-3.8301,0;-14.5,-4.8301,0;-15,-4.3301,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-3.5,-.366,0;-3.5,-1.366,0;-6,-1.2321,0;-6,-2.232,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-11,-2.9641,0;-11,-3.9641,0;-13.5,-3.8301,0;-13.5,-4.8301,0;3,-.5,0;3,.5,0;5,.866,0;
Duplicates	ChEBI190799
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190799.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190799.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190799.sdf