CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180031 (95946)

Formula C₂₂H₄₂O₂

MW 338.57

InChIKey IABRXGNOPGPXAW-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 20

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 8.09

logP 7.6689

PSA 37.3

MR 109.166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.07547

PM7_Total_Energy_ev -3862.16269

PM7_Electronic_Energy_ev -33929.73052

PM7_Dipole_Debye 1.86254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.635

PM7_LUMO_Energy_ev 0.842

PM7_COSMO_Area_square_ang 421.35

PM7_COSMO_Volue_cubic_ang 519.96

PM7_Electron_Affinity_ev -0.842

PM7_Ionization_Energy_ev 9.635

PM7_Energy_Gap_ev 10.477

PM7_Global_Hardness_ev 5.2385

PM7_Global_Softness_ev 0.19089433998281952

PM7_Chemical_Potential_ev -4.3965

PM7_Electronigativity_ev 4.3965

PM7_Back_Donation_Energy_ev -1.309625

PM7_Electrophilicity_ev 1.8449186074257897

OPENEYE_Name (~{Z})-docos-9-enoic acid

SMILES C(=CCCCCCCCCCCCC)CCCCCCCC(=O)O

Canonical_SMILES CCCCCCCCCCCC/C=CCCCCCCCC(=O)O

InChI 1/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h13-14H,2-12,15-21H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h13-14H,2-12,15-21H2,1H3,(H,23,24)/b14-13-

AuxInfo 1/1/N:4,8,12,16,19,21,22,20,18,14,10,6,2,1,5,9,13,17,15,11,7,3,23,24/E:(23,24)/F:4,8,12,16,19,21,22,20,18,14,10,6,2,1,5,9,13,17,15,11,7,3,24,23/rA:66nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14;s16;s18;s19;s20s21;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;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;-4,6.9282,0;5.5,-11.2583,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;5,-10.3923,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;4.5,-9.5263,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;4,-8.6603,0;-2,3.4641,0;1.5,-4.3301,0;3.5,-7.7942,0;2,-5.1962,0;3,-6.9282,0;2.5,-6.0622,0;-3.5,7.7942,0;-5,6.9282,0;.5,0,0;-1,-.866,0;5.933,-11.0083,0;5.067,-11.5083,0;5.75,-11.6913,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;4.567,-10.6423,0;5.433,-10.1423,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;4.067,-9.7763,0;4.933,-9.2763,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;3.567,-8.9103,0;4.433,-8.4103,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;3.067,-8.0442,0;3.933,-7.5442,0;2.433,-4.9462,0;1.567,-5.4462,0;2.567,-7.1782,0;3.433,-6.6782,0;2.933,-5.8122,0;2.067,-6.3122,0;-5.25,7.3612,0;

Duplicates ChEBI180031

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180031.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180031.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180031.sdf

Formula	C₂₂H₄₂O₂
MW	338.57
InChIKey	IABRXGNOPGPXAW-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	20
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	8.09
logP	7.6689
PSA	37.3
MR	109.166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.07547
PM7_Total_Energy_ev	-3862.16269
PM7_Electronic_Energy_ev	-33929.73052
PM7_Dipole_Debye	1.86254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.635
PM7_LUMO_Energy_ev	0.842
PM7_COSMO_Area_square_ang	421.35
PM7_COSMO_Volue_cubic_ang	519.96
PM7_Electron_Affinity_ev	-0.842
PM7_Ionization_Energy_ev	9.635
PM7_Energy_Gap_ev	10.477
PM7_Global_Hardness_ev	5.2385
PM7_Global_Softness_ev	0.19089433998281952
PM7_Chemical_Potential_ev	-4.3965
PM7_Electronigativity_ev	4.3965
PM7_Back_Donation_Energy_ev	-1.309625
PM7_Electrophilicity_ev	1.8449186074257897
OPENEYE_Name	(~{Z})-docos-9-enoic acid
SMILES	C(=CCCCCCCCCCCCC)CCCCCCCC(=O)O
Canonical_SMILES	CCCCCCCCCCCC/C=CCCCCCCCC(=O)O
InChI	1/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h13-14H,2-12,15-21H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h13-14H,2-12,15-21H2,1H3,(H,23,24)/b14-13-
AuxInfo	1/1/N:4,8,12,16,19,21,22,20,18,14,10,6,2,1,5,9,13,17,15,11,7,3,23,24/E:(23,24)/F:4,8,12,16,19,21,22,20,18,14,10,6,2,1,5,9,13,17,15,11,7,3,24,23/rA:66nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14;s16;s18;s19;s20s21;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;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;-4,6.9282,0;5.5,-11.2583,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;5,-10.3923,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;4.5,-9.5263,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;4,-8.6603,0;-2,3.4641,0;1.5,-4.3301,0;3.5,-7.7942,0;2,-5.1962,0;3,-6.9282,0;2.5,-6.0622,0;-3.5,7.7942,0;-5,6.9282,0;.5,0,0;-1,-.866,0;5.933,-11.0083,0;5.067,-11.5083,0;5.75,-11.6913,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;4.567,-10.6423,0;5.433,-10.1423,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;4.067,-9.7763,0;4.933,-9.2763,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;3.567,-8.9103,0;4.433,-8.4103,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;3.067,-8.0442,0;3.933,-7.5442,0;2.433,-4.9462,0;1.567,-5.4462,0;2.567,-7.1782,0;3.433,-6.6782,0;2.933,-5.8122,0;2.067,-6.3122,0;-5.25,7.3612,0;
Duplicates	ChEBI180031
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180031.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180031.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180031.sdf