CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184269 (99004)

Formula C₂₂H₃₈O₂

MW 334.54

InChIKey JFYCVRYADWLNLU-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 -130.20301

PM7_Total_Energy_ev -3806.67861

PM7_Electronic_Energy_ev -35297.61557

PM7_Dipole_Debye 1.47096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.549

PM7_LUMO_Energy_ev 1.092

PM7_COSMO_Area_square_ang 364.73

PM7_COSMO_Volue_cubic_ang 502.92

PM7_Electron_Affinity_ev -1.092

PM7_Ionization_Energy_ev 9.549

PM7_Energy_Gap_ev 10.641

PM7_Global_Hardness_ev 5.3205

PM7_Global_Softness_ev 0.18795226012592803

PM7_Chemical_Potential_ev -4.2285

PM7_Electronigativity_ev 4.2285

PM7_Back_Donation_Energy_ev -1.330125

PM7_Electrophilicity_ev 1.6803131519594023

OPENEYE_Name (5~{Z},13~{Z},16~{Z})-docosa-5,13,16-trienoic acid

SMILES C(=CCCCCC)CC=CCCCCCCC=CCCCC(=O)O

Canonical_SMILES CCCCC/C=CC/C=CCCCCCC/C=CCCCC(=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/h6-7,9-10,17-18H,2-5,8,11-16,19-21H2,1H3,(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/h6-7,9-10,17-18H,2-5,8,11-16,19-21H2,1H3,(H,23,24)/b7-6-,10-9-,18-17-

AuxInfo 1/1/N:8,15,20,17,10,3,1,9,2,4,11,18,21,22,19,13,6,5,12,16,14,7,23,24/E:(23,24)/F:8,15,20,17,10,3,1,9,2,4,11,18,21,22,19,13,6,5,12,16,14,7,24,23/rA:62nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1s2;s3;s4;s5;s6;s7;s8;s12s14;s10;s11;s13;s15s17;s18;s19s21;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-3.5,9.5263,0;-4,8.6603,0;-5.5,12.9904,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,10.3923,0;-3.5,7.7942,0;-5,12.1244,0;1.5,-4.3301,0;-4.5,11.2583,0;.5,-2.5981,0;-1.5,4.3301,0;-3,6.9282,0;1,-3.4641,0;-2,5.1962,0;-2.5,6.0622,0;-5,13.8564,0;-6.5,12.9904,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-3,9.5263,0;-4.5,8.6603,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-4.433,10.1423,0;-3.567,10.6423,0;-3.067,8.0442,0;-3.933,7.5442,0;-4.567,12.3744,0;-5.433,11.8744,0;1.933,-4.0801,0;1.067,-4.5801,0;-4.933,11.0083,0;-4.067,11.5083,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-2.567,7.1782,0;-3.433,6.6782,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.067,6.3122,0;-2.933,5.8122,0;-6.75,13.4234,0;

Duplicates ChEBI184269

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184269.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184269.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184269.sdf

Formula	C₂₂H₃₈O₂
MW	334.54
InChIKey	JFYCVRYADWLNLU-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	-130.20301
PM7_Total_Energy_ev	-3806.67861
PM7_Electronic_Energy_ev	-35297.61557
PM7_Dipole_Debye	1.47096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.549
PM7_LUMO_Energy_ev	1.092
PM7_COSMO_Area_square_ang	364.73
PM7_COSMO_Volue_cubic_ang	502.92
PM7_Electron_Affinity_ev	-1.092
PM7_Ionization_Energy_ev	9.549
PM7_Energy_Gap_ev	10.641
PM7_Global_Hardness_ev	5.3205
PM7_Global_Softness_ev	0.18795226012592803
PM7_Chemical_Potential_ev	-4.2285
PM7_Electronigativity_ev	4.2285
PM7_Back_Donation_Energy_ev	-1.330125
PM7_Electrophilicity_ev	1.6803131519594023
OPENEYE_Name	(5~{Z},13~{Z},16~{Z})-docosa-5,13,16-trienoic acid
SMILES	C(=CCCCCC)CC=CCCCCCCC=CCCCC(=O)O
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCC/C=CCCCC(=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/h6-7,9-10,17-18H,2-5,8,11-16,19-21H2,1H3,(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/h6-7,9-10,17-18H,2-5,8,11-16,19-21H2,1H3,(H,23,24)/b7-6-,10-9-,18-17-
AuxInfo	1/1/N:8,15,20,17,10,3,1,9,2,4,11,18,21,22,19,13,6,5,12,16,14,7,23,24/E:(23,24)/F:8,15,20,17,10,3,1,9,2,4,11,18,21,22,19,13,6,5,12,16,14,7,24,23/rA:62nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1s2;s3;s4;s5;s6;s7;s8;s12s14;s10;s11;s13;s15s17;s18;s19s21;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-3.5,9.5263,0;-4,8.6603,0;-5.5,12.9904,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,10.3923,0;-3.5,7.7942,0;-5,12.1244,0;1.5,-4.3301,0;-4.5,11.2583,0;.5,-2.5981,0;-1.5,4.3301,0;-3,6.9282,0;1,-3.4641,0;-2,5.1962,0;-2.5,6.0622,0;-5,13.8564,0;-6.5,12.9904,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-3,9.5263,0;-4.5,8.6603,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-4.433,10.1423,0;-3.567,10.6423,0;-3.067,8.0442,0;-3.933,7.5442,0;-4.567,12.3744,0;-5.433,11.8744,0;1.933,-4.0801,0;1.067,-4.5801,0;-4.933,11.0083,0;-4.067,11.5083,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-2.567,7.1782,0;-3.433,6.6782,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.067,6.3122,0;-2.933,5.8122,0;-6.75,13.4234,0;
Duplicates	ChEBI184269
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184269.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184269.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184269.sdf