CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180354 (96216)

Formula C₂₀H₃₆O₂

MW 308.5

InChIKey CMBQZQWDEKQNGW-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 17

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 1

XLogP3 0

XLogP 6.03

logP 6.6647

PSA 37.3

MR 99.0778

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.4444

PM7_Total_Energy_ev -3534.58729

PM7_Electronic_Energy_ev -28476.98184

PM7_Dipole_Debye 1.59859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.619

PM7_LUMO_Energy_ev 0.784

PM7_COSMO_Area_square_ang 396.2

PM7_COSMO_Volue_cubic_ang 468.58

PM7_Electron_Affinity_ev -0.784

PM7_Ionization_Energy_ev 9.619

PM7_Energy_Gap_ev 10.403

PM7_Global_Hardness_ev 5.2015

PM7_Global_Softness_ev 0.1922522349322311

PM7_Chemical_Potential_ev -4.4175

PM7_Electronigativity_ev 4.4175

PM7_Back_Donation_Energy_ev -1.300375

PM7_Electrophilicity_ev 1.8758344948572527

OPENEYE_Name (5~{Z},9~{Z})-icosa-5,9-dienoic acid

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

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

InChI 1/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12,15-16H,2-10,13-14,17-19H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12,15-16H,2-10,13-14,17-19H2,1H3,(H,21,22)/b12-11-,16-15-

AuxInfo 1/1/N:6,12,15,17,19,20,18,16,14,10,4,2,8,7,1,3,9,13,11,5,21,22/E:(21,22)/F:6,12,15,17,19,20,18,16,14,10,4,2,8,7,1,3,9,13,11,5,22,21/rA:58nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1;s2s7;s3;s4;s5;s6;s9s11;s10;s12;s14;s15;s16;s17;s18s19;d5;s5;s1;s2;s3;s4;s6;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;s22;/rC:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;1.5,-4.3301,0;-6,12.1244,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-1.5,4.3301,0;1,-3.4641,0;-5.5,11.2583,0;.5,-2.5981,0;-2,5.1962,0;-5,10.3923,0;-2.5,6.0622,0;-4.5,9.5263,0;-3,6.9282,0;-4,8.6603,0;-3.5,7.7942,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-2,2.5981,0;-1,-.866,0;-.5,3.4641,0;-6.433,11.8744,0;-5.567,12.3744,0;-6.25,12.5574,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,4.0801,0;-1.067,4.5801,0;.567,-3.7141,0;1.433,-3.2141,0;-5.067,11.5083,0;-5.933,11.0083,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,4.9462,0;-1.567,5.4462,0;-4.567,10.6423,0;-5.433,10.1423,0;-2.933,5.8122,0;-2.067,6.3122,0;-4.067,9.7763,0;-4.933,9.2763,0;-3.433,6.6782,0;-2.567,7.1782,0;-3.567,8.9103,0;-4.433,8.4103,0;-3.933,7.5442,0;-3.067,8.0442,0;2.75,-4.7631,0;

Duplicates ChEBI180354

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180354.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180354.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180354.sdf

Formula	C₂₀H₃₆O₂
MW	308.5
InChIKey	CMBQZQWDEKQNGW-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	17
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	1
XLogP3	0
XLogP	6.03
logP	6.6647
PSA	37.3
MR	99.0778
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.4444
PM7_Total_Energy_ev	-3534.58729
PM7_Electronic_Energy_ev	-28476.98184
PM7_Dipole_Debye	1.59859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.619
PM7_LUMO_Energy_ev	0.784
PM7_COSMO_Area_square_ang	396.2
PM7_COSMO_Volue_cubic_ang	468.58
PM7_Electron_Affinity_ev	-0.784
PM7_Ionization_Energy_ev	9.619
PM7_Energy_Gap_ev	10.403
PM7_Global_Hardness_ev	5.2015
PM7_Global_Softness_ev	0.1922522349322311
PM7_Chemical_Potential_ev	-4.4175
PM7_Electronigativity_ev	4.4175
PM7_Back_Donation_Energy_ev	-1.300375
PM7_Electrophilicity_ev	1.8758344948572527
OPENEYE_Name	(5~{Z},9~{Z})-icosa-5,9-dienoic acid
SMILES	C(=CCCCC(=O)O)CCC=CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC/C=CCC/C=CCCCC(=O)O
InChI	1/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12,15-16H,2-10,13-14,17-19H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12,15-16H,2-10,13-14,17-19H2,1H3,(H,21,22)/b12-11-,16-15-
AuxInfo	1/1/N:6,12,15,17,19,20,18,16,14,10,4,2,8,7,1,3,9,13,11,5,21,22/E:(21,22)/F:6,12,15,17,19,20,18,16,14,10,4,2,8,7,1,3,9,13,11,5,22,21/rA:58nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1;s2s7;s3;s4;s5;s6;s9s11;s10;s12;s14;s15;s16;s17;s18s19;d5;s5;s1;s2;s3;s4;s6;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;s22;/rC:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;1.5,-4.3301,0;-6,12.1244,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-1.5,4.3301,0;1,-3.4641,0;-5.5,11.2583,0;.5,-2.5981,0;-2,5.1962,0;-5,10.3923,0;-2.5,6.0622,0;-4.5,9.5263,0;-3,6.9282,0;-4,8.6603,0;-3.5,7.7942,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-2,2.5981,0;-1,-.866,0;-.5,3.4641,0;-6.433,11.8744,0;-5.567,12.3744,0;-6.25,12.5574,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,4.0801,0;-1.067,4.5801,0;.567,-3.7141,0;1.433,-3.2141,0;-5.067,11.5083,0;-5.933,11.0083,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,4.9462,0;-1.567,5.4462,0;-4.567,10.6423,0;-5.433,10.1423,0;-2.933,5.8122,0;-2.067,6.3122,0;-4.067,9.7763,0;-4.933,9.2763,0;-3.433,6.6782,0;-2.567,7.1782,0;-3.567,8.9103,0;-4.433,8.4103,0;-3.933,7.5442,0;-3.067,8.0442,0;2.75,-4.7631,0;
Duplicates	ChEBI180354
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180354.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180354.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180354.sdf