CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193218_p7 (106589)

Formula C₂₂H₃₃O₂

MW 329.5

InChIKey PIFPCDRPHCQLSJ-VOXFQTBYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 16

Unbranched_Chain 21

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 6.7729

PSA 37.3

MR 107.27

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.43441

PM7_Total_Energy_ev -3739.15842

PM7_Electronic_Energy_ev -31966.92336

PM7_Dipole_Debye 11.14706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.623

PM7_LUMO_Energy_ev 3.384

PM7_COSMO_Area_square_ang 374.94

PM7_COSMO_Volue_cubic_ang 491.46

PM7_Electron_Affinity_ev -3.384

PM7_Ionization_Energy_ev 4.623

PM7_Energy_Gap_ev 8.007

PM7_Global_Hardness_ev 4.0035

PM7_Global_Softness_ev 0.24978144123891594

PM7_Chemical_Potential_ev -0.6195

PM7_Electronigativity_ev 0.6195

PM7_Back_Donation_Energy_ev -1.000875

PM7_Electrophilicity_ev 0.047930591982015734

OPENEYE_Name (4~{Z},8~{Z},12~{Z},15~{Z},19~{Z})-docosa-4,8,12,15,19-pentaenoate

SMILES C(=CCCC=CCC)CC=CCCC=CCCC=CCCC(=O)[O-]

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

InChI 1/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,7-8,10-11,14-15,18-19H,2,5-6,9,12-13,16-17,20-21H2,1H3,(H,23,24)/p-1/fC22H33O2/q-1

InChI_3D 1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,7-8,10-11,14-15,18-19H,2,5-6,9,12-13,16-17,20-21H2,1H3,(H,23,24)/b4-3-,8-7-,11-10-,15-14-,19-18-

AuxInfo 1/1/N:12,14,5,6,17,15,3,1,13,2,4,16,18,7,8,19,20,9,10,21,22,11,23,24/E:(23,24)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;w7;;w9;;;s1s2;s5s12;s3;s4;s6s15;s7s16;s8;s9s19;s10;s11s21;d11;s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-4.3301,0;1,-3.4641,0;-2,5.1962,0;-1.5,6.0622,0;-3,8.6603,0;-2.5,9.5263,0;-4,12.1244,0;.134,-5.6962,0;-.5,.866,0;1,-5.1962,0;0,-1.7321,0;-1,3.4641,0;.5,-2.5981,0;-1.5,4.3301,0;-2,6.9282,0;-2.5,7.7942,0;-3,10.3923,0;-3.5,11.2583,0;-3.5,12.9904,0;-5,12.1244,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;0,-4.3301,0;1.5,-3.4641,0;-2.5,5.1962,0;-1,6.0622,0;-3.5,8.6603,0;-2,9.5263,0;.384,-6.1292,0;-.116,-5.2631,0;-.299,-5.9462,0;-.933,.616,0;-.067,1.116,0;1.433,-4.9462,0;1.25,-5.6292,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-2.8481,0;.933,-2.3481,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.067,8.0442,0;-2.933,7.5442,0;-3.433,10.1423,0;-2.567,10.6423,0;-3.067,11.5083,0;-3.933,11.0083,0;

Duplicates ChEBI193218_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193218_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193218_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193218_p7.sdf

Formula	C₂₂H₃₃O₂
MW	329.5
InChIKey	PIFPCDRPHCQLSJ-VOXFQTBYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	16
Unbranched_Chain	21
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	6.7729
PSA	37.3
MR	107.27
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.43441
PM7_Total_Energy_ev	-3739.15842
PM7_Electronic_Energy_ev	-31966.92336
PM7_Dipole_Debye	11.14706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.623
PM7_LUMO_Energy_ev	3.384
PM7_COSMO_Area_square_ang	374.94
PM7_COSMO_Volue_cubic_ang	491.46
PM7_Electron_Affinity_ev	-3.384
PM7_Ionization_Energy_ev	4.623
PM7_Energy_Gap_ev	8.007
PM7_Global_Hardness_ev	4.0035
PM7_Global_Softness_ev	0.24978144123891594
PM7_Chemical_Potential_ev	-0.6195
PM7_Electronigativity_ev	0.6195
PM7_Back_Donation_Energy_ev	-1.000875
PM7_Electrophilicity_ev	0.047930591982015734
OPENEYE_Name	(4~{Z},8~{Z},12~{Z},15~{Z},19~{Z})-docosa-4,8,12,15,19-pentaenoate
SMILES	C(=CCCC=CCC)CC=CCCC=CCCC=CCCC(=O)[O-]
Canonical_SMILES	CC/C=CCC/C=CC/C=CCC/C=CCC/C=CCCC(=O)O
InChI	1/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,7-8,10-11,14-15,18-19H,2,5-6,9,12-13,16-17,20-21H2,1H3,(H,23,24)/p-1/fC22H33O2/q-1
InChI_3D	1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,7-8,10-11,14-15,18-19H,2,5-6,9,12-13,16-17,20-21H2,1H3,(H,23,24)/b4-3-,8-7-,11-10-,15-14-,19-18-
AuxInfo	1/1/N:12,14,5,6,17,15,3,1,13,2,4,16,18,7,8,19,20,9,10,21,22,11,23,24/E:(23,24)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;w7;;w9;;;s1s2;s5s12;s3;s4;s6s15;s7s16;s8;s9s19;s10;s11s21;d11;s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-4.3301,0;1,-3.4641,0;-2,5.1962,0;-1.5,6.0622,0;-3,8.6603,0;-2.5,9.5263,0;-4,12.1244,0;.134,-5.6962,0;-.5,.866,0;1,-5.1962,0;0,-1.7321,0;-1,3.4641,0;.5,-2.5981,0;-1.5,4.3301,0;-2,6.9282,0;-2.5,7.7942,0;-3,10.3923,0;-3.5,11.2583,0;-3.5,12.9904,0;-5,12.1244,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;0,-4.3301,0;1.5,-3.4641,0;-2.5,5.1962,0;-1,6.0622,0;-3.5,8.6603,0;-2,9.5263,0;.384,-6.1292,0;-.116,-5.2631,0;-.299,-5.9462,0;-.933,.616,0;-.067,1.116,0;1.433,-4.9462,0;1.25,-5.6292,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-2.8481,0;.933,-2.3481,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.067,8.0442,0;-2.933,7.5442,0;-3.433,10.1423,0;-2.567,10.6423,0;-3.067,11.5083,0;-3.933,11.0083,0;
Duplicates	ChEBI193218_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193218_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193218_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193218_p7.sdf