CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180357 (96218)

Formula C₂₀H₃₆O₂

MW 308.5

InChIKey YWBNXYNLHNWVRC-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 -142.38393

PM7_Total_Energy_ev -3534.62428

PM7_Electronic_Energy_ev -28876.08427

PM7_Dipole_Debye 1.71486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.594

PM7_LUMO_Energy_ev 0.838

PM7_COSMO_Area_square_ang 393.11

PM7_COSMO_Volue_cubic_ang 467.07

PM7_Electron_Affinity_ev -0.838

PM7_Ionization_Energy_ev 9.594

PM7_Energy_Gap_ev 10.432

PM7_Global_Hardness_ev 5.216

PM7_Global_Softness_ev 0.19171779141104295

PM7_Chemical_Potential_ev -4.378

PM7_Electronigativity_ev 4.378

PM7_Back_Donation_Energy_ev -1.304

PM7_Electrophilicity_ev 1.8373163343558283

OPENEYE_Name (7~{E},13~{E})-icosa-7,13-dienoic acid

SMILES C(=CCCCCCC(=O)O)CCCCC=CCCCCCC

Canonical_SMILES CCCCCC/C=C/CCCC/C=C/CCCCCC(=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/h7-8,13-14H,2-6,9-12,15-19H2,1H3,(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/h7-8,13-14H,2-6,9-12,15-19H2,1H3,(H,21,22)/b8-7+,14-13+

AuxInfo 1/1/N:6,12,18,20,16,10,4,2,8,14,13,7,1,3,9,15,19,17,11,5,21,22/E:(21,22)/F:6,12,18,20,16,10,4,2,8,14,13,7,1,3,9,15,19,17,11,5,22,21/rA:58nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1;s2;s3;s4;s5;s6;s7;s8s13;s9;s10;s11;s12;s15s17;s16s18;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:;-2.5,4.3301,0;-.5,-.866,0;-2,5.1962,0;2.5,-6.0622,0;-5,10.3923,0;-.5,.866,0;-2,3.4641,0;0,-1.7321,0;-2.5,6.0622,0;2,-5.1962,0;-4.5,9.5263,0;-1,1.7321,0;-1.5,2.5981,0;.5,-2.5981,0;-3,6.9282,0;1.5,-4.3301,0;-4,8.6603,0;1,-3.4641,0;-3.5,7.7942,0;2,-6.9282,0;3.5,-6.0622,0;.5,0,0;-3,4.3301,0;-1,-.866,0;-1.5,5.1962,0;-5.433,10.1423,0;-4.567,10.6423,0;-5.25,10.8253,0;-.933,.616,0;-.067,1.116,0;-1.567,3.7141,0;-2.433,3.2141,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,5.8122,0;-2.067,6.3122,0;1.567,-5.4462,0;2.433,-4.9462,0;-4.067,9.7763,0;-4.933,9.2763,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;.933,-2.3481,0;.067,-2.8481,0;-3.433,6.6782,0;-2.567,7.1782,0;1.067,-4.5801,0;1.933,-4.0801,0;-3.567,8.9103,0;-4.433,8.4103,0;1.433,-3.2141,0;.567,-3.7141,0;-3.933,7.5442,0;-3.067,8.0442,0;3.75,-6.4952,0;

Duplicates ChEBI180357

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180357.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180357.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180357.sdf

Formula	C₂₀H₃₆O₂
MW	308.5
InChIKey	YWBNXYNLHNWVRC-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	-142.38393
PM7_Total_Energy_ev	-3534.62428
PM7_Electronic_Energy_ev	-28876.08427
PM7_Dipole_Debye	1.71486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.594
PM7_LUMO_Energy_ev	0.838
PM7_COSMO_Area_square_ang	393.11
PM7_COSMO_Volue_cubic_ang	467.07
PM7_Electron_Affinity_ev	-0.838
PM7_Ionization_Energy_ev	9.594
PM7_Energy_Gap_ev	10.432
PM7_Global_Hardness_ev	5.216
PM7_Global_Softness_ev	0.19171779141104295
PM7_Chemical_Potential_ev	-4.378
PM7_Electronigativity_ev	4.378
PM7_Back_Donation_Energy_ev	-1.304
PM7_Electrophilicity_ev	1.8373163343558283
OPENEYE_Name	(7~{E},13~{E})-icosa-7,13-dienoic acid
SMILES	C(=CCCCCCC(=O)O)CCCCC=CCCCCCC
Canonical_SMILES	CCCCCC/C=C/CCCC/C=C/CCCCCC(=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/h7-8,13-14H,2-6,9-12,15-19H2,1H3,(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/h7-8,13-14H,2-6,9-12,15-19H2,1H3,(H,21,22)/b8-7+,14-13+
AuxInfo	1/1/N:6,12,18,20,16,10,4,2,8,14,13,7,1,3,9,15,19,17,11,5,21,22/E:(21,22)/F:6,12,18,20,16,10,4,2,8,14,13,7,1,3,9,15,19,17,11,5,22,21/rA:58nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1;s2;s3;s4;s5;s6;s7;s8s13;s9;s10;s11;s12;s15s17;s16s18;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:;-2.5,4.3301,0;-.5,-.866,0;-2,5.1962,0;2.5,-6.0622,0;-5,10.3923,0;-.5,.866,0;-2,3.4641,0;0,-1.7321,0;-2.5,6.0622,0;2,-5.1962,0;-4.5,9.5263,0;-1,1.7321,0;-1.5,2.5981,0;.5,-2.5981,0;-3,6.9282,0;1.5,-4.3301,0;-4,8.6603,0;1,-3.4641,0;-3.5,7.7942,0;2,-6.9282,0;3.5,-6.0622,0;.5,0,0;-3,4.3301,0;-1,-.866,0;-1.5,5.1962,0;-5.433,10.1423,0;-4.567,10.6423,0;-5.25,10.8253,0;-.933,.616,0;-.067,1.116,0;-1.567,3.7141,0;-2.433,3.2141,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,5.8122,0;-2.067,6.3122,0;1.567,-5.4462,0;2.433,-4.9462,0;-4.067,9.7763,0;-4.933,9.2763,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;.933,-2.3481,0;.067,-2.8481,0;-3.433,6.6782,0;-2.567,7.1782,0;1.067,-4.5801,0;1.933,-4.0801,0;-3.567,8.9103,0;-4.433,8.4103,0;1.433,-3.2141,0;.567,-3.7141,0;-3.933,7.5442,0;-3.067,8.0442,0;3.75,-6.4952,0;
Duplicates	ChEBI180357
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180357.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180357.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180357.sdf