CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189455 (103657)

Formula C₁₈H₃₀O₂

MW 278.43

InChIKey GUWNXWGQBCLLBN-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 16

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 5.3317

PSA 37.3

MR 88.0998

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.47194

PM7_Total_Energy_ev -3206.55886

PM7_Electronic_Energy_ev -21956.59364

PM7_Dipole_Debye 1.39468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.739

PM7_LUMO_Energy_ev 0.802

PM7_COSMO_Area_square_ang 389.5

PM7_COSMO_Volue_cubic_ang 410.25

PM7_Electron_Affinity_ev -0.802

PM7_Ionization_Energy_ev 9.739

PM7_Energy_Gap_ev 10.541

PM7_Global_Hardness_ev 5.2705

PM7_Global_Softness_ev 0.1897353192296746

PM7_Chemical_Potential_ev -4.4685

PM7_Electronigativity_ev 4.4685

PM7_Back_Donation_Energy_ev -1.317625

PM7_Electrophilicity_ev 1.8942692581349019

OPENEYE_Name (~{Z})-octadec-9-en-17-ynoic acid

SMILES C#CCCCCCCC=CCCCCCCCC(=O)O

Canonical_SMILES C#CCCCCCC/C=CCCCCCCCC(=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/h1,9-10H,3-8,11-17H2,(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/h1,9-10H,3-8,11-17H2,(H,19,20)/b10-9-

AuxInfo 1/1/N:1,2,6,10,14,15,11,7,3,4,8,12,16,18,17,13,9,5,19,20/E:(19,20)/F:1,2,6,10,14,15,11,7,3,4,8,12,16,18,17,13,9,5,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;w3;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12;s13;s16s17;d5;s5;s1;s3;s4;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;s20;/rC:;1,0,0;8,0,0;8.5,-.866,0;16.5,-.866,0;2,0,0;7,0,0;9.5,-.866,0;15.5,-.866,0;3,0,0;6,0,0;10.5,-.866,0;14.5,-.866,0;4,0,0;5,0,0;11.5,-.866,0;13.5,-.866,0;12.5,-.866,0;17,-1.7321,0;17,0,0;-.5,0,0;8.25,.433,0;8.25,-1.299,0;2,.5,0;2,-.5,0;7,-.5,0;7,.5,0;9.5,-.366,0;9.5,-1.366,0;15.5,-1.366,0;15.5,-.366,0;3,.5,0;3,-.5,0;6,-.5,0;6,.5,0;10.5,-.366,0;10.5,-1.366,0;14.5,-1.366,0;14.5,-.366,0;4,.5,0;4,-.5,0;5,-.5,0;5,.5,0;11.5,-.366,0;11.5,-1.366,0;13.5,-1.366,0;13.5,-.366,0;12.5,-.366,0;12.5,-1.366,0;17.5,0,0;

Duplicates ChEBI189455

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189455.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189455.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189455.sdf

Formula	C₁₈H₃₀O₂
MW	278.43
InChIKey	GUWNXWGQBCLLBN-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	16
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	5.3317
PSA	37.3
MR	88.0998
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.47194
PM7_Total_Energy_ev	-3206.55886
PM7_Electronic_Energy_ev	-21956.59364
PM7_Dipole_Debye	1.39468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.739
PM7_LUMO_Energy_ev	0.802
PM7_COSMO_Area_square_ang	389.5
PM7_COSMO_Volue_cubic_ang	410.25
PM7_Electron_Affinity_ev	-0.802
PM7_Ionization_Energy_ev	9.739
PM7_Energy_Gap_ev	10.541
PM7_Global_Hardness_ev	5.2705
PM7_Global_Softness_ev	0.1897353192296746
PM7_Chemical_Potential_ev	-4.4685
PM7_Electronigativity_ev	4.4685
PM7_Back_Donation_Energy_ev	-1.317625
PM7_Electrophilicity_ev	1.8942692581349019
OPENEYE_Name	(~{Z})-octadec-9-en-17-ynoic acid
SMILES	C#CCCCCCCC=CCCCCCCCC(=O)O
Canonical_SMILES	C#CCCCCCC/C=CCCCCCCCC(=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/h1,9-10H,3-8,11-17H2,(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/h1,9-10H,3-8,11-17H2,(H,19,20)/b10-9-
AuxInfo	1/1/N:1,2,6,10,14,15,11,7,3,4,8,12,16,18,17,13,9,5,19,20/E:(19,20)/F:1,2,6,10,14,15,11,7,3,4,8,12,16,18,17,13,9,5,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;w3;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12;s13;s16s17;d5;s5;s1;s3;s4;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;s20;/rC:;1,0,0;8,0,0;8.5,-.866,0;16.5,-.866,0;2,0,0;7,0,0;9.5,-.866,0;15.5,-.866,0;3,0,0;6,0,0;10.5,-.866,0;14.5,-.866,0;4,0,0;5,0,0;11.5,-.866,0;13.5,-.866,0;12.5,-.866,0;17,-1.7321,0;17,0,0;-.5,0,0;8.25,.433,0;8.25,-1.299,0;2,.5,0;2,-.5,0;7,-.5,0;7,.5,0;9.5,-.366,0;9.5,-1.366,0;15.5,-1.366,0;15.5,-.366,0;3,.5,0;3,-.5,0;6,-.5,0;6,.5,0;10.5,-.366,0;10.5,-1.366,0;14.5,-1.366,0;14.5,-.366,0;4,.5,0;4,-.5,0;5,-.5,0;5,.5,0;11.5,-.366,0;11.5,-1.366,0;13.5,-1.366,0;13.5,-.366,0;12.5,-.366,0;12.5,-1.366,0;17.5,0,0;
Duplicates	ChEBI189455
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189455.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189455.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189455.sdf