CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195344 (108466)

Formula C₂₀H₃₆O₂

MW 308.5

InChIKey BYHLDPSVWJCXEG-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 6.44

logP 6.6647

PSA 37.3

MR 99.0778

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.76693

PM7_Total_Energy_ev -3534.52458

PM7_Electronic_Energy_ev -29720.68315

PM7_Dipole_Debye 2.12121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.558

PM7_LUMO_Energy_ev 0.788

PM7_COSMO_Area_square_ang 374.71

PM7_COSMO_Volue_cubic_ang 469.42

PM7_Electron_Affinity_ev -0.788

PM7_Ionization_Energy_ev 9.558

PM7_Energy_Gap_ev 10.346

PM7_Global_Hardness_ev 5.173

PM7_Global_Softness_ev 0.19331142470520007

PM7_Chemical_Potential_ev -4.385

PM7_Electronigativity_ev 4.385

PM7_Back_Donation_Energy_ev -1.29325

PM7_Electrophilicity_ev 1.858517784651073

OPENEYE_Name (10~{Z},13~{Z})-icosa-10,13-dienoic acid

SMILES C(=CCCCCCC)CC=CCCCCCCCCC(=O)O

Canonical_SMILES CCCCCC/C=CC/C=CCCCCCCCCC(=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/h7-8,10-11H,2-6,9,12-19H2,1H3,(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/h7-8,10-11H,2-6,9,12-19H2,1H3,(H,21,22)/b8-7-,11-10-

AuxInfo 1/1/N:6,11,15,16,12,8,3,1,7,2,4,9,13,17,19,20,18,14,10,5,21,22/E:(21,22)/F:6,11,15,16,12,8,3,1,7,2,4,9,13,17,19,20,18,14,10,5,22,21/rA:58nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8;s9;s10;s11;s12s15;s13;s14;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-5,10.3923,0;-6.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4.5,9.5263,0;-5.5,-.866,0;-2.5,-.866,0;-1.5,4.3301,0;-4,8.6603,0;-4.5,-.866,0;-3.5,-.866,0;-2,5.1962,0;-3.5,7.7942,0;-2.5,6.0622,0;-3,6.9282,0;-4.5,11.2583,0;-6,10.3923,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4.067,9.7763,0;-4.933,9.2763,0;-5.5,-1.366,0;-5.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.567,8.9103,0;-4.433,8.4103,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.933,5.8122,0;-2.067,6.3122,0;-2.567,7.1782,0;-3.433,6.6782,0;-6.25,10.8253,0;

Duplicates ChEBI195344

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195344.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195344.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195344.sdf

Formula	C₂₀H₃₆O₂
MW	308.5
InChIKey	BYHLDPSVWJCXEG-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	6.44
logP	6.6647
PSA	37.3
MR	99.0778
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.76693
PM7_Total_Energy_ev	-3534.52458
PM7_Electronic_Energy_ev	-29720.68315
PM7_Dipole_Debye	2.12121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.558
PM7_LUMO_Energy_ev	0.788
PM7_COSMO_Area_square_ang	374.71
PM7_COSMO_Volue_cubic_ang	469.42
PM7_Electron_Affinity_ev	-0.788
PM7_Ionization_Energy_ev	9.558
PM7_Energy_Gap_ev	10.346
PM7_Global_Hardness_ev	5.173
PM7_Global_Softness_ev	0.19331142470520007
PM7_Chemical_Potential_ev	-4.385
PM7_Electronigativity_ev	4.385
PM7_Back_Donation_Energy_ev	-1.29325
PM7_Electrophilicity_ev	1.858517784651073
OPENEYE_Name	(10~{Z},13~{Z})-icosa-10,13-dienoic acid
SMILES	C(=CCCCCCC)CC=CCCCCCCCCC(=O)O
Canonical_SMILES	CCCCCC/C=CC/C=CCCCCCCCCC(=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/h7-8,10-11H,2-6,9,12-19H2,1H3,(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/h7-8,10-11H,2-6,9,12-19H2,1H3,(H,21,22)/b8-7-,11-10-
AuxInfo	1/1/N:6,11,15,16,12,8,3,1,7,2,4,9,13,17,19,20,18,14,10,5,21,22/E:(21,22)/F:6,11,15,16,12,8,3,1,7,2,4,9,13,17,19,20,18,14,10,5,22,21/rA:58nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8;s9;s10;s11;s12s15;s13;s14;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-5,10.3923,0;-6.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4.5,9.5263,0;-5.5,-.866,0;-2.5,-.866,0;-1.5,4.3301,0;-4,8.6603,0;-4.5,-.866,0;-3.5,-.866,0;-2,5.1962,0;-3.5,7.7942,0;-2.5,6.0622,0;-3,6.9282,0;-4.5,11.2583,0;-6,10.3923,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4.067,9.7763,0;-4.933,9.2763,0;-5.5,-1.366,0;-5.5,-.366,0;-2.5,-.366,0;-2.5,-1.366,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.567,8.9103,0;-4.433,8.4103,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.933,5.8122,0;-2.067,6.3122,0;-2.567,7.1782,0;-3.433,6.6782,0;-6.25,10.8253,0;
Duplicates	ChEBI195344
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195344.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195344.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195344.sdf