CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180182 (96091)

Formula C₁₈H₃₀O₂

MW 278.43

InChIKey OQKSACYFUKAOOJ-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 14

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 4.8

logP 5.6605

PSA 37.3

MR 88.9898

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.25867

PM7_Total_Energy_ev -3207.03893

PM7_Electronic_Energy_ev -24258.1154

PM7_Dipole_Debye 1.59121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.656

PM7_LUMO_Energy_ev 0.803

PM7_COSMO_Area_square_ang 358.27

PM7_COSMO_Volue_cubic_ang 418.77

PM7_Electron_Affinity_ev -0.803

PM7_Ionization_Energy_ev 9.656

PM7_Energy_Gap_ev 10.459

PM7_Global_Hardness_ev 5.2295

PM7_Global_Softness_ev 0.19122287025528253

PM7_Chemical_Potential_ev -4.4265

PM7_Electronigativity_ev 4.4265

PM7_Back_Donation_Energy_ev -1.307375

PM7_Electrophilicity_ev 1.8734011138732192

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

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

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

InChI 1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8,10-11,13-14H,2-6,9,12,15-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8,10-11,13-14H,2-6,9,12,15-17H2,1H3,(H,19,20)/b8-7+,11-10+,14-13+

AuxInfo 1/1/N:8,14,17,18,16,12,6,4,10,2,1,9,3,5,11,15,13,7,19,20/E:(19,20)/F:8,14,17,18,16,12,6,4,10,2,1,9,3,5,11,15,13,7,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11s13;s12;s14;s16s17;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-2.5,6.0622,0;-6,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-2,5.1962,0;-5,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-4,-3.4641,0;-3,-3.4641,0;-2,6.9282,0;-3.5,6.0622,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-6,-2.9641,0;-6,-3.9641,0;-6.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.567,5.4462,0;-2.433,4.9462,0;-5,-3.9641,0;-5,-2.9641,0;-1.933,4.0801,0;-1.067,4.5801,0;-2,-2.9641,0;-2,-3.9641,0;-4,-3.9641,0;-4,-2.9641,0;-3,-2.9641,0;-3,-3.9641,0;-3.75,6.4952,0;

Duplicates ChEBI180182

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180182.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180182.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180182.sdf

Formula	C₁₈H₃₀O₂
MW	278.43
InChIKey	OQKSACYFUKAOOJ-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	14
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	4.8
logP	5.6605
PSA	37.3
MR	88.9898
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.25867
PM7_Total_Energy_ev	-3207.03893
PM7_Electronic_Energy_ev	-24258.1154
PM7_Dipole_Debye	1.59121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.656
PM7_LUMO_Energy_ev	0.803
PM7_COSMO_Area_square_ang	358.27
PM7_COSMO_Volue_cubic_ang	418.77
PM7_Electron_Affinity_ev	-0.803
PM7_Ionization_Energy_ev	9.656
PM7_Energy_Gap_ev	10.459
PM7_Global_Hardness_ev	5.2295
PM7_Global_Softness_ev	0.19122287025528253
PM7_Chemical_Potential_ev	-4.4265
PM7_Electronigativity_ev	4.4265
PM7_Back_Donation_Energy_ev	-1.307375
PM7_Electrophilicity_ev	1.8734011138732192
OPENEYE_Name	(5~{E},8~{E},11~{E})-octadeca-5,8,11-trienoic acid
SMILES	C(=CCC=CCCCCCC)CC=CCCCC(=O)O
Canonical_SMILES	CCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O
InChI	1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8,10-11,13-14H,2-6,9,12,15-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8,10-11,13-14H,2-6,9,12,15-17H2,1H3,(H,19,20)/b8-7+,11-10+,14-13+
AuxInfo	1/1/N:8,14,17,18,16,12,6,4,10,2,1,9,3,5,11,15,13,7,19,20/E:(19,20)/F:8,14,17,18,16,12,6,4,10,2,1,9,3,5,11,15,13,7,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11s13;s12;s14;s16s17;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-2.5,6.0622,0;-6,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-2,5.1962,0;-5,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-4,-3.4641,0;-3,-3.4641,0;-2,6.9282,0;-3.5,6.0622,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-6,-2.9641,0;-6,-3.9641,0;-6.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.567,5.4462,0;-2.433,4.9462,0;-5,-3.9641,0;-5,-2.9641,0;-1.933,4.0801,0;-1.067,4.5801,0;-2,-2.9641,0;-2,-3.9641,0;-4,-3.9641,0;-4,-2.9641,0;-3,-2.9641,0;-3,-3.9641,0;-3.75,6.4952,0;
Duplicates	ChEBI180182
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180182.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180182.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180182.sdf