CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180350 (96213)

Formula C₂₀H₃₆O₂

MW 308.5

InChIKey VCKGBSZMAQFHBF-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 -138.45803

PM7_Total_Energy_ev -3534.59255

PM7_Electronic_Energy_ev -25850.35318

PM7_Dipole_Debye 1.89222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.682

PM7_LUMO_Energy_ev 0.836

PM7_COSMO_Area_square_ang 430.05

PM7_COSMO_Volue_cubic_ang 459.88

PM7_Electron_Affinity_ev -0.836

PM7_Ionization_Energy_ev 9.682

PM7_Energy_Gap_ev 10.518

PM7_Global_Hardness_ev 5.259

PM7_Global_Softness_ev 0.19015021867275148

PM7_Chemical_Potential_ev -4.423

PM7_Electronigativity_ev 4.423

PM7_Back_Donation_Energy_ev -1.31475

PM7_Electrophilicity_ev 1.8599476136147557

OPENEYE_Name (5~{Z},13~{Z})-icosa-5,13-dienoic acid

SMILES C(=CCCCCCCC=CCCCCCC)CCCC(=O)O

Canonical_SMILES CCCCCC/C=CCCCCCC/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/h7-8,15-16H,2-6,9-14,17-19H2,1H3,(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/h7-8,15-16H,2-6,9-14,17-19H2,1H3,(H,21,22)/b8-7-,16-15-

AuxInfo 1/1/N:6,12,17,18,15,9,3,4,10,16,20,19,14,8,2,1,7,13,11,5,21,22/E:(21,22)/F:6,12,17,18,15,9,3,4,10,16,20,19,14,8,2,1,7,13,11,5,22,21/rA:58nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s2;s3;s4;s5;s6;s7s11;s8;s9;s10;s12;s15s17;s14;s16s19;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:;-.5,-.866,0;2.5,-7.7942,0;3,-6.9282,0;-2,3.4641,0;5.5,-12.9904,0;-.5,.866,0;0,-1.7321,0;3,-8.6603,0;2.5,-6.0622,0;-1.5,2.5981,0;5,-12.1244,0;-1,1.7321,0;.5,-2.5981,0;3.5,-9.5263,0;2,-5.1962,0;4.5,-11.2583,0;4,-10.3923,0;1,-3.4641,0;1.5,-4.3301,0;-1.5,4.3301,0;-3,3.4641,0;.5,0,0;-1,-.866,0;2,-7.7942,0;3.5,-6.9282,0;5.933,-12.7404,0;5.067,-13.2404,0;5.75,-13.4234,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;3.433,-8.4103,0;2.567,-8.9103,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.067,2.8481,0;-1.933,2.3481,0;4.567,-12.3744,0;5.433,-11.8744,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;3.933,-9.2763,0;3.067,-9.7763,0;1.567,-5.4462,0;2.433,-4.9462,0;4.067,-11.5083,0;4.933,-11.0083,0;4.433,-10.1423,0;3.567,-10.6423,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;-3.25,3.8971,0;

Duplicates ChEBI180350

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180350.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180350.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180350.sdf

Formula	C₂₀H₃₆O₂
MW	308.5
InChIKey	VCKGBSZMAQFHBF-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	-138.45803
PM7_Total_Energy_ev	-3534.59255
PM7_Electronic_Energy_ev	-25850.35318
PM7_Dipole_Debye	1.89222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.682
PM7_LUMO_Energy_ev	0.836
PM7_COSMO_Area_square_ang	430.05
PM7_COSMO_Volue_cubic_ang	459.88
PM7_Electron_Affinity_ev	-0.836
PM7_Ionization_Energy_ev	9.682
PM7_Energy_Gap_ev	10.518
PM7_Global_Hardness_ev	5.259
PM7_Global_Softness_ev	0.19015021867275148
PM7_Chemical_Potential_ev	-4.423
PM7_Electronigativity_ev	4.423
PM7_Back_Donation_Energy_ev	-1.31475
PM7_Electrophilicity_ev	1.8599476136147557
OPENEYE_Name	(5~{Z},13~{Z})-icosa-5,13-dienoic acid
SMILES	C(=CCCCCCCC=CCCCCCC)CCCC(=O)O
Canonical_SMILES	CCCCCC/C=CCCCCCC/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/h7-8,15-16H,2-6,9-14,17-19H2,1H3,(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/h7-8,15-16H,2-6,9-14,17-19H2,1H3,(H,21,22)/b8-7-,16-15-
AuxInfo	1/1/N:6,12,17,18,15,9,3,4,10,16,20,19,14,8,2,1,7,13,11,5,21,22/E:(21,22)/F:6,12,17,18,15,9,3,4,10,16,20,19,14,8,2,1,7,13,11,5,22,21/rA:58nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s2;s3;s4;s5;s6;s7s11;s8;s9;s10;s12;s15s17;s14;s16s19;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:;-.5,-.866,0;2.5,-7.7942,0;3,-6.9282,0;-2,3.4641,0;5.5,-12.9904,0;-.5,.866,0;0,-1.7321,0;3,-8.6603,0;2.5,-6.0622,0;-1.5,2.5981,0;5,-12.1244,0;-1,1.7321,0;.5,-2.5981,0;3.5,-9.5263,0;2,-5.1962,0;4.5,-11.2583,0;4,-10.3923,0;1,-3.4641,0;1.5,-4.3301,0;-1.5,4.3301,0;-3,3.4641,0;.5,0,0;-1,-.866,0;2,-7.7942,0;3.5,-6.9282,0;5.933,-12.7404,0;5.067,-13.2404,0;5.75,-13.4234,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;3.433,-8.4103,0;2.567,-8.9103,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.067,2.8481,0;-1.933,2.3481,0;4.567,-12.3744,0;5.433,-11.8744,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;3.933,-9.2763,0;3.067,-9.7763,0;1.567,-5.4462,0;2.433,-4.9462,0;4.067,-11.5083,0;4.933,-11.0083,0;4.433,-10.1423,0;3.567,-10.6423,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;-3.25,3.8971,0;
Duplicates	ChEBI180350
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180350.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180350.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180350.sdf