CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180179 (96090)

Formula C₁₈H₃₀O₂

MW 278.43

InChIKey VCVCZNVYBRBLHO-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 1

XLogP3 0

XLogP 5.21

logP 5.6605

PSA 37.3

MR 88.9898

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.03178

PM7_Total_Energy_ev -3206.88994

PM7_Electronic_Energy_ev -24715.90244

PM7_Dipole_Debye 2.13482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev -0.272

PM7_COSMO_Area_square_ang 341.11

PM7_COSMO_Volue_cubic_ang 421.95

PM7_Electron_Affinity_ev 0.272

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 9.329

PM7_Global_Hardness_ev 4.6645

PM7_Global_Softness_ev 0.21438525029477973

PM7_Chemical_Potential_ev -4.9365

PM7_Electronigativity_ev 4.9365

PM7_Back_Donation_Energy_ev -1.166125

PM7_Electrophilicity_ev 2.6121805391789046

OPENEYE_Name (2~{E},9~{Z},12~{Z})-octadeca-2,9,12-trienoic acid

SMILES C(=CCCCCCC=CCC=CCCCCC)C(=O)O

Canonical_SMILES CCCCC/C=CC/C=CCCCCC/C=C/C(=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/h6-7,9-10,16-17H,2-5,8,11-15H2,1H3,(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/h6-7,9-10,16-17H,2-5,8,11-15H2,1H3,(H,19,20)/b7-6-,10-9-,17-16+

AuxInfo 1/1/N:8,13,17,15,11,5,3,9,4,6,12,16,18,14,10,2,1,7,19,20/E:(19,20)/F:8,13,17,15,11,5,3,9,4,6,12,16,18,14,10,2,1,7,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;s1;;s3s4;s2;s5;s6;s8;s10;s11;s12;s13s15;s14s16;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;-9,-1.7321,0;-7,-1.7321,0;-9.5,-2.5981,0;-6.5,-.866,0;-.5,.866,0;-14.5,-2.5981,0;-8,-1.7321,0;-1.5,-.866,0;-10.5,-2.5981,0;-5.5,-.866,0;-13.5,-2.5981,0;-2.5,-.866,0;-11.5,-2.5981,0;-4.5,-.866,0;-12.5,-2.5981,0;-3.5,-.866,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.25,-1.299,0;-9.25,-1.299,0;-6.75,-2.1651,0;-9.25,-3.0311,0;-6.75,-.433,0;-14.5,-2.0981,0;-14.5,-3.0981,0;-15,-2.5981,0;-8,-2.2321,0;-8,-1.2321,0;-1.5,-.366,0;-1.5,-1.366,0;-10.5,-2.0981,0;-10.5,-3.0981,0;-5.5,-1.366,0;-5.5,-.366,0;-13.5,-3.0981,0;-13.5,-2.0981,0;-2.5,-.366,0;-2.5,-1.366,0;-11.5,-2.0981,0;-11.5,-3.0981,0;-4.5,-1.366,0;-4.5,-.366,0;-12.5,-3.0981,0;-12.5,-2.0981,0;-3.5,-.366,0;-3.5,-1.366,0;-.25,2.1651,0;

Duplicates ChEBI180179

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180179.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180179.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180179.sdf

Formula	C₁₈H₃₀O₂
MW	278.43
InChIKey	VCVCZNVYBRBLHO-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	1
XLogP3	0
XLogP	5.21
logP	5.6605
PSA	37.3
MR	88.9898
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.03178
PM7_Total_Energy_ev	-3206.88994
PM7_Electronic_Energy_ev	-24715.90244
PM7_Dipole_Debye	2.13482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	-0.272
PM7_COSMO_Area_square_ang	341.11
PM7_COSMO_Volue_cubic_ang	421.95
PM7_Electron_Affinity_ev	0.272
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	9.329
PM7_Global_Hardness_ev	4.6645
PM7_Global_Softness_ev	0.21438525029477973
PM7_Chemical_Potential_ev	-4.9365
PM7_Electronigativity_ev	4.9365
PM7_Back_Donation_Energy_ev	-1.166125
PM7_Electrophilicity_ev	2.6121805391789046
OPENEYE_Name	(2~{E},9~{Z},12~{Z})-octadeca-2,9,12-trienoic acid
SMILES	C(=CCCCCCC=CCC=CCCCCC)C(=O)O
Canonical_SMILES	CCCCC/C=CC/C=CCCCCC/C=C/C(=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/h6-7,9-10,16-17H,2-5,8,11-15H2,1H3,(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/h6-7,9-10,16-17H,2-5,8,11-15H2,1H3,(H,19,20)/b7-6-,10-9-,17-16+
AuxInfo	1/1/N:8,13,17,15,11,5,3,9,4,6,12,16,18,14,10,2,1,7,19,20/E:(19,20)/F:8,13,17,15,11,5,3,9,4,6,12,16,18,14,10,2,1,7,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;s1;;s3s4;s2;s5;s6;s8;s10;s11;s12;s13s15;s14s16;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;-9,-1.7321,0;-7,-1.7321,0;-9.5,-2.5981,0;-6.5,-.866,0;-.5,.866,0;-14.5,-2.5981,0;-8,-1.7321,0;-1.5,-.866,0;-10.5,-2.5981,0;-5.5,-.866,0;-13.5,-2.5981,0;-2.5,-.866,0;-11.5,-2.5981,0;-4.5,-.866,0;-12.5,-2.5981,0;-3.5,-.866,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.25,-1.299,0;-9.25,-1.299,0;-6.75,-2.1651,0;-9.25,-3.0311,0;-6.75,-.433,0;-14.5,-2.0981,0;-14.5,-3.0981,0;-15,-2.5981,0;-8,-2.2321,0;-8,-1.2321,0;-1.5,-.366,0;-1.5,-1.366,0;-10.5,-2.0981,0;-10.5,-3.0981,0;-5.5,-1.366,0;-5.5,-.366,0;-13.5,-3.0981,0;-13.5,-2.0981,0;-2.5,-.366,0;-2.5,-1.366,0;-11.5,-2.0981,0;-11.5,-3.0981,0;-4.5,-1.366,0;-4.5,-.366,0;-12.5,-3.0981,0;-12.5,-2.0981,0;-3.5,-.366,0;-3.5,-1.366,0;-.25,2.1651,0;
Duplicates	ChEBI180179
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180179.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180179.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180179.sdf