CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177985 (94190)

Formula C₁₈H₂₈O₂

MW 276.42

InChIKey UCHYLNQKIYPHBX-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 17

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 4.15

logP 5.4365

PSA 37.3

MR 88.5158

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.03787

PM7_Total_Energy_ev -3179.30439

PM7_Electronic_Energy_ev -23811.88447

PM7_Dipole_Debye 1.74499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.584

PM7_LUMO_Energy_ev 0.859

PM7_COSMO_Area_square_ang 347.47

PM7_COSMO_Volue_cubic_ang 415.83

PM7_Electron_Affinity_ev -0.859

PM7_Ionization_Energy_ev 9.584

PM7_Energy_Gap_ev 10.443

PM7_Global_Hardness_ev 5.2215

PM7_Global_Softness_ev 0.19151584793641674

PM7_Chemical_Potential_ev -4.3625

PM7_Electronigativity_ev 4.3625

PM7_Back_Donation_Energy_ev -1.305375

PM7_Electrophilicity_ev 1.8224079526955856

OPENEYE_Name (5~{E},8~{E},11~{E},14~{E})-octadeca-5,8,11,14-tetraenoic acid

SMILES C(=CCC=CCCC)CC=CCC=CCCCC(=O)O

Canonical_SMILES CCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O

InChI 1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-8,10-11,13-14H,2-3,6,9,12,15-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-8,10-11,13-14H,2-3,6,9,12,15-17H2,1H3,(H,19,20)/b5-4+,8-7+,11-10+,14-13+

AuxInfo 1/1/N:10,17,14,7,5,12,3,1,11,2,4,13,6,8,15,18,16,9,19,20/E:(19,20)/F:10,17,14,7,5,12,3,1,11,2,4,13,6,8,15,18,16,9,20,19/rA:48nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10s14;s15s16;d9;s9;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-3,8.6603,0;-6,-1.7321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-2.5,7.7942,0;-5,-1.7321,0;-2,6.9282,0;-2.5,9.5263,0;-4,8.6603,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-.5,5.1962,0;-6,-1.2321,0;-6,-2.2321,0;-6.5,-1.7321,0;-.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,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-2.067,8.0442,0;-2.933,7.5442,0;-5,-2.2321,0;-5,-1.2321,0;-2.433,6.6782,0;-1.567,7.1782,0;-4.25,9.0933,0;

Duplicates ChEBI177985

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177985.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177985.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177985.sdf

Formula	C₁₈H₂₈O₂
MW	276.42
InChIKey	UCHYLNQKIYPHBX-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	17
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	4.15
logP	5.4365
PSA	37.3
MR	88.5158
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.03787
PM7_Total_Energy_ev	-3179.30439
PM7_Electronic_Energy_ev	-23811.88447
PM7_Dipole_Debye	1.74499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.584
PM7_LUMO_Energy_ev	0.859
PM7_COSMO_Area_square_ang	347.47
PM7_COSMO_Volue_cubic_ang	415.83
PM7_Electron_Affinity_ev	-0.859
PM7_Ionization_Energy_ev	9.584
PM7_Energy_Gap_ev	10.443
PM7_Global_Hardness_ev	5.2215
PM7_Global_Softness_ev	0.19151584793641674
PM7_Chemical_Potential_ev	-4.3625
PM7_Electronigativity_ev	4.3625
PM7_Back_Donation_Energy_ev	-1.305375
PM7_Electrophilicity_ev	1.8224079526955856
OPENEYE_Name	(5~{E},8~{E},11~{E},14~{E})-octadeca-5,8,11,14-tetraenoic acid
SMILES	C(=CCC=CCCC)CC=CCC=CCCCC(=O)O
Canonical_SMILES	CCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O
InChI	1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-8,10-11,13-14H,2-3,6,9,12,15-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-8,10-11,13-14H,2-3,6,9,12,15-17H2,1H3,(H,19,20)/b5-4+,8-7+,11-10+,14-13+
AuxInfo	1/1/N:10,17,14,7,5,12,3,1,11,2,4,13,6,8,15,18,16,9,19,20/E:(19,20)/F:10,17,14,7,5,12,3,1,11,2,4,13,6,8,15,18,16,9,20,19/rA:48nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10s14;s15s16;d9;s9;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-3,8.6603,0;-6,-1.7321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-2.5,7.7942,0;-5,-1.7321,0;-2,6.9282,0;-2.5,9.5263,0;-4,8.6603,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-.5,5.1962,0;-6,-1.2321,0;-6,-2.2321,0;-6.5,-1.7321,0;-.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,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-2.067,8.0442,0;-2.933,7.5442,0;-5,-2.2321,0;-5,-1.2321,0;-2.433,6.6782,0;-1.567,7.1782,0;-4.25,9.0933,0;
Duplicates	ChEBI177985
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177985.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177985.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177985.sdf