CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187955 (102320)

Formula C₂₂H₃₈O₂

MW 334.54

InChIKey YRJWZKBYRFAIBR-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 18

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 6.37

logP 7.2209

PSA 37.3

MR 108.218

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.70165

PM7_Total_Energy_ev -3806.62183

PM7_Electronic_Energy_ev -34346.51049

PM7_Dipole_Debye 2.14151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.547

PM7_LUMO_Energy_ev 0.775

PM7_COSMO_Area_square_ang 375.81

PM7_COSMO_Volue_cubic_ang 517.98

PM7_Electron_Affinity_ev -0.775

PM7_Ionization_Energy_ev 9.547

PM7_Energy_Gap_ev 10.322

PM7_Global_Hardness_ev 5.161

PM7_Global_Softness_ev 0.1937608990505716

PM7_Chemical_Potential_ev -4.386

PM7_Electronigativity_ev 4.386

PM7_Back_Donation_Energy_ev -1.29025

PM7_Electrophilicity_ev 1.8636888199961248

OPENEYE_Name (3~{Z},9~{Z},15~{Z})-docosa-3,9,15-trienoic acid

SMILES C(=CCCCCC=CCCCCC=CCCCCCC)CC(=O)O

Canonical_SMILES CCCCCC/C=CCCCC/C=CCCCC/C=CCC(=O)O

InChI 1/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h7-8,13-14,19-20H,2-6,9-12,15-18,21H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h7-8,13-14,19-20H,2-6,9-12,15-18,21H2,1H3,(H,23,24)/b8-7-,14-13-,20-19-

AuxInfo 1/1/N:8,15,21,22,20,14,6,5,13,19,18,12,4,3,11,17,16,10,2,1,9,7,23,24/E:(23,24)/F:8,15,21,22,20,14,6,5,13,19,18,12,4,3,11,17,16,10,2,1,9,7,24,23/rA:62nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;;s1s7;s2;s3;s4;s5;s6;s8;s10;s11s16;s12;s13s18;s14;s15;s20s21;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;s24;/rC:;-.5,-.866,0;-5.5,-.866,0;-6,-1.7321,0;-11,-1.7321,0;-11.5,-2.5981,0;-1,1.7321,0;-17.5,-2.5981,0;-.5,.866,0;-1.5,-.866,0;-4.5,-.866,0;-7,-1.7321,0;-10,-1.7321,0;-12.5,-2.5981,0;-16.5,-2.5981,0;-2.5,-.866,0;-3.5,-.866,0;-8,-1.7321,0;-9,-1.7321,0;-13.5,-2.5981,0;-15.5,-2.5981,0;-14.5,-2.5981,0;-.5,2.5981,0;-2,1.7321,0;.5,0,0;-.25,-1.299,0;-5.75,-.433,0;-5.75,-2.1651,0;-11.25,-1.299,0;-11.25,-3.0311,0;-17.5,-2.0981,0;-17.5,-3.0981,0;-18,-2.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-7,-1.2321,0;-7,-2.2321,0;-10,-2.2321,0;-10,-1.2321,0;-12.5,-2.0981,0;-12.5,-3.0981,0;-16.5,-3.0981,0;-16.5,-2.0981,0;-2.5,-.366,0;-2.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;-8,-1.2321,0;-8,-2.2321,0;-9,-2.2321,0;-9,-1.2321,0;-13.5,-2.0981,0;-13.5,-3.0981,0;-15.5,-3.0981,0;-15.5,-2.0981,0;-14.5,-2.0981,0;-14.5,-3.0981,0;-2.25,2.1651,0;

Duplicates ChEBI187955

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187955.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187955.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187955.sdf

Formula	C₂₂H₃₈O₂
MW	334.54
InChIKey	YRJWZKBYRFAIBR-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	18
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	6.37
logP	7.2209
PSA	37.3
MR	108.218
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.70165
PM7_Total_Energy_ev	-3806.62183
PM7_Electronic_Energy_ev	-34346.51049
PM7_Dipole_Debye	2.14151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.547
PM7_LUMO_Energy_ev	0.775
PM7_COSMO_Area_square_ang	375.81
PM7_COSMO_Volue_cubic_ang	517.98
PM7_Electron_Affinity_ev	-0.775
PM7_Ionization_Energy_ev	9.547
PM7_Energy_Gap_ev	10.322
PM7_Global_Hardness_ev	5.161
PM7_Global_Softness_ev	0.1937608990505716
PM7_Chemical_Potential_ev	-4.386
PM7_Electronigativity_ev	4.386
PM7_Back_Donation_Energy_ev	-1.29025
PM7_Electrophilicity_ev	1.8636888199961248
OPENEYE_Name	(3~{Z},9~{Z},15~{Z})-docosa-3,9,15-trienoic acid
SMILES	C(=CCCCCC=CCCCCC=CCCCCCC)CC(=O)O
Canonical_SMILES	CCCCCC/C=CCCCC/C=CCCCC/C=CCC(=O)O
InChI	1/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h7-8,13-14,19-20H,2-6,9-12,15-18,21H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h7-8,13-14,19-20H,2-6,9-12,15-18,21H2,1H3,(H,23,24)/b8-7-,14-13-,20-19-
AuxInfo	1/1/N:8,15,21,22,20,14,6,5,13,19,18,12,4,3,11,17,16,10,2,1,9,7,23,24/E:(23,24)/F:8,15,21,22,20,14,6,5,13,19,18,12,4,3,11,17,16,10,2,1,9,7,24,23/rA:62nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;;s1s7;s2;s3;s4;s5;s6;s8;s10;s11s16;s12;s13s18;s14;s15;s20s21;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;s24;/rC:;-.5,-.866,0;-5.5,-.866,0;-6,-1.7321,0;-11,-1.7321,0;-11.5,-2.5981,0;-1,1.7321,0;-17.5,-2.5981,0;-.5,.866,0;-1.5,-.866,0;-4.5,-.866,0;-7,-1.7321,0;-10,-1.7321,0;-12.5,-2.5981,0;-16.5,-2.5981,0;-2.5,-.866,0;-3.5,-.866,0;-8,-1.7321,0;-9,-1.7321,0;-13.5,-2.5981,0;-15.5,-2.5981,0;-14.5,-2.5981,0;-.5,2.5981,0;-2,1.7321,0;.5,0,0;-.25,-1.299,0;-5.75,-.433,0;-5.75,-2.1651,0;-11.25,-1.299,0;-11.25,-3.0311,0;-17.5,-2.0981,0;-17.5,-3.0981,0;-18,-2.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-7,-1.2321,0;-7,-2.2321,0;-10,-2.2321,0;-10,-1.2321,0;-12.5,-2.0981,0;-12.5,-3.0981,0;-16.5,-3.0981,0;-16.5,-2.0981,0;-2.5,-.366,0;-2.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;-8,-1.2321,0;-8,-2.2321,0;-9,-2.2321,0;-9,-1.2321,0;-13.5,-2.0981,0;-13.5,-3.0981,0;-15.5,-3.0981,0;-15.5,-2.0981,0;-14.5,-2.0981,0;-14.5,-3.0981,0;-2.25,2.1651,0;
Duplicates	ChEBI187955
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187955.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187955.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187955.sdf