CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36037 (11719)

Formula C₂₀H₃₄O₂

MW 306.49

InChIKey WTIGEPZSNQRUPU-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 16

Unbranched_Chain 19

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 4.97

logP 6.4407

PSA 37.3

MR 98.6038

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.80917

PM7_Total_Energy_ev -3506.81628

PM7_Electronic_Energy_ev -29669.00042

PM7_Dipole_Debye 1.69951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev 0.814

PM7_COSMO_Area_square_ang 351.44

PM7_COSMO_Volue_cubic_ang 461.77

PM7_Electron_Affinity_ev -0.814

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 10.137

PM7_Global_Hardness_ev 5.0685

PM7_Global_Softness_ev 0.19729703067968826

PM7_Chemical_Potential_ev -4.2545

PM7_Electronigativity_ev 4.2545

PM7_Back_Donation_Energy_ev -1.267125

PM7_Electrophilicity_ev 1.7856141116701194

OPENEYE_Name (5~{Z},9~{E},14~{Z})-icosa-5,9,14-trienoic acid

SMILES C(=CCCCC=CCCCCC)CCC=CCCCC(=O)O

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

InChI 1/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,11-12,15-16H,2-5,8-10,13-14,17-19H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,11-12,15-16H,2-5,8-10,13-14,17-19H2,1H3,(H,21,22)/b7-6-,12-11+,16-15-

AuxInfo 1/1/N:8,16,20,19,14,6,5,12,17,11,3,1,9,10,2,4,13,18,15,7,21,22/E:(21,22)/F:8,16,20,19,14,6,5,12,17,11,3,1,9,10,2,4,13,18,15,7,22,21/rA:56nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1;s2s9;s3;s5;s4;s6;s7;s8;s11s12;s13s15;s14;s16s19;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;s22;/rC:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;1.5,-4.3301,0;1,-5.1962,0;-3,6.9282,0;-4,-5.1962,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;1,-3.4641,0;-1.5,4.3301,0;0,-5.1962,0;-2.5,6.0622,0;-3,-5.1962,0;.5,-2.5981,0;-2,5.1962,0;-1,-5.1962,0;-2,-5.1962,0;-2.5,7.7942,0;-4,6.9282,0;.5,0,0;-2,2.5981,0;-1,-.866,0;-.5,3.4641,0;2,-4.3301,0;1.25,-5.6292,0;-4,-4.6962,0;-4,-5.6962,0;-4.5,-5.1962,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-1.4821,0;-.433,-1.9821,0;.567,-3.7141,0;1.433,-3.2141,0;-1.933,4.0801,0;-1.067,4.5801,0;0,-4.6962,0;0,-5.6962,0;-2.067,6.3122,0;-2.933,5.8122,0;-3,-5.6962,0;-3,-4.6962,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,4.9462,0;-1.567,5.4462,0;-1,-4.6962,0;-1,-5.6962,0;-2,-5.6962,0;-2,-4.6962,0;-4.25,7.3612,0;

Duplicates ChEBI36037

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36037.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36037.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36037.sdf

Formula	C₂₀H₃₄O₂
MW	306.49
InChIKey	WTIGEPZSNQRUPU-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	16
Unbranched_Chain	19
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	4.97
logP	6.4407
PSA	37.3
MR	98.6038
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.80917
PM7_Total_Energy_ev	-3506.81628
PM7_Electronic_Energy_ev	-29669.00042
PM7_Dipole_Debye	1.69951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	0.814
PM7_COSMO_Area_square_ang	351.44
PM7_COSMO_Volue_cubic_ang	461.77
PM7_Electron_Affinity_ev	-0.814
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	10.137
PM7_Global_Hardness_ev	5.0685
PM7_Global_Softness_ev	0.19729703067968826
PM7_Chemical_Potential_ev	-4.2545
PM7_Electronigativity_ev	4.2545
PM7_Back_Donation_Energy_ev	-1.267125
PM7_Electrophilicity_ev	1.7856141116701194
OPENEYE_Name	(5~{Z},9~{E},14~{Z})-icosa-5,9,14-trienoic acid
SMILES	C(=CCCCC=CCCCCC)CCC=CCCCC(=O)O
Canonical_SMILES	CCCCC/C=CCCC/C=C/CC/C=CCCCC(=O)O
InChI	1/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,11-12,15-16H,2-5,8-10,13-14,17-19H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,11-12,15-16H,2-5,8-10,13-14,17-19H2,1H3,(H,21,22)/b7-6-,12-11+,16-15-
AuxInfo	1/1/N:8,16,20,19,14,6,5,12,17,11,3,1,9,10,2,4,13,18,15,7,21,22/E:(21,22)/F:8,16,20,19,14,6,5,12,17,11,3,1,9,10,2,4,13,18,15,7,22,21/rA:56nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1;s2s9;s3;s5;s4;s6;s7;s8;s11s12;s13s15;s14;s16s19;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;s22;/rC:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;1.5,-4.3301,0;1,-5.1962,0;-3,6.9282,0;-4,-5.1962,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;1,-3.4641,0;-1.5,4.3301,0;0,-5.1962,0;-2.5,6.0622,0;-3,-5.1962,0;.5,-2.5981,0;-2,5.1962,0;-1,-5.1962,0;-2,-5.1962,0;-2.5,7.7942,0;-4,6.9282,0;.5,0,0;-2,2.5981,0;-1,-.866,0;-.5,3.4641,0;2,-4.3301,0;1.25,-5.6292,0;-4,-4.6962,0;-4,-5.6962,0;-4.5,-5.1962,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-1.4821,0;-.433,-1.9821,0;.567,-3.7141,0;1.433,-3.2141,0;-1.933,4.0801,0;-1.067,4.5801,0;0,-4.6962,0;0,-5.6962,0;-2.067,6.3122,0;-2.933,5.8122,0;-3,-5.6962,0;-3,-4.6962,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,4.9462,0;-1.567,5.4462,0;-1,-4.6962,0;-1,-5.6962,0;-2,-5.6962,0;-2,-4.6962,0;-4.25,7.3612,0;
Duplicates	ChEBI36037
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36037.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36037.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36037.sdf