CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187858 (102255)

Formula C₁₆H₂₂O₂

MW 246.35

InChIKey ZYKRBUYXWXJLBD-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 10

Unbranched_Chain 15

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 4.87

logP 3.7747

PSA 37.3

MR 76.6478

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.22129

PM7_Total_Energy_ev -2851.35235

PM7_Electronic_Energy_ev -17282.47105

PM7_Dipole_Debye 2.22905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.262

PM7_LUMO_Energy_ev -0.106

PM7_COSMO_Area_square_ang 344.42

PM7_COSMO_Volue_cubic_ang 346.39

PM7_Electron_Affinity_ev 0.106

PM7_Ionization_Energy_ev 9.262

PM7_Energy_Gap_ev 9.156

PM7_Global_Hardness_ev 4.578

PM7_Global_Softness_ev 0.218435998252512

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -1.1445

PM7_Electrophilicity_ev 2.3962271734381826

OPENEYE_Name (~{Z})-hexadec-11-en-7,9-diynoic acid

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

Canonical_SMILES CCCC/C=CC#CC#CCCCCCC(=O)O

InChI 1/C16H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,11-15H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,11-15H2,1H3,(H,17,18)/b6-5-

AuxInfo 1/1/N:8,12,14,10,6,5,3,1,2,4,9,13,16,15,11,7,17,18/E:(17,18)/F:8,12,14,10,6,5,3,1,2,4,9,13,16,15,11,7,18,17/rA:40nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;w5;;;s4;s6;s7;s8;s9;s10s12;s11;s13s15;d7;s7;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;-2.5,-.866,0;8,0,0;-6.5,-.866,0;3,0,0;-3.5,-.866,0;7,0,0;-5.5,-.866,0;4,0,0;-4.5,-.866,0;6,0,0;5,0,0;8.5,-.866,0;8.5,.866,0;-2.25,.433,0;-2.25,-1.299,0;-6.5,-1.366,0;-7,-.866,0;-6.5,-.366,0;3,.5,0;3,-.5,0;-3.5,-1.366,0;-3.5,-.366,0;7,-.5,0;7,.5,0;-5.5,-.366,0;-5.5,-1.366,0;4,.5,0;4,-.5,0;-4.5,-1.366,0;-4.5,-.366,0;6,-.5,0;6,.5,0;5,.5,0;5,-.5,0;9,.866,0;

Duplicates ChEBI187858

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187858.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187858.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187858.sdf

Formula	C₁₆H₂₂O₂
MW	246.35
InChIKey	ZYKRBUYXWXJLBD-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	10
Unbranched_Chain	15
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	4.87
logP	3.7747
PSA	37.3
MR	76.6478
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.22129
PM7_Total_Energy_ev	-2851.35235
PM7_Electronic_Energy_ev	-17282.47105
PM7_Dipole_Debye	2.22905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.262
PM7_LUMO_Energy_ev	-0.106
PM7_COSMO_Area_square_ang	344.42
PM7_COSMO_Volue_cubic_ang	346.39
PM7_Electron_Affinity_ev	0.106
PM7_Ionization_Energy_ev	9.262
PM7_Energy_Gap_ev	9.156
PM7_Global_Hardness_ev	4.578
PM7_Global_Softness_ev	0.218435998252512
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-1.1445
PM7_Electrophilicity_ev	2.3962271734381826
OPENEYE_Name	(~{Z})-hexadec-11-en-7,9-diynoic acid
SMILES	C(#CC=CCCCC)C#CCCCCCC(=O)O
Canonical_SMILES	CCCC/C=CC#CC#CCCCCCC(=O)O
InChI	1/C16H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,11-15H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,11-15H2,1H3,(H,17,18)/b6-5-
AuxInfo	1/1/N:8,12,14,10,6,5,3,1,2,4,9,13,16,15,11,7,17,18/E:(17,18)/F:8,12,14,10,6,5,3,1,2,4,9,13,16,15,11,7,18,17/rA:40nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;w5;;;s4;s6;s7;s8;s9;s10s12;s11;s13s15;d7;s7;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;-2.5,-.866,0;8,0,0;-6.5,-.866,0;3,0,0;-3.5,-.866,0;7,0,0;-5.5,-.866,0;4,0,0;-4.5,-.866,0;6,0,0;5,0,0;8.5,-.866,0;8.5,.866,0;-2.25,.433,0;-2.25,-1.299,0;-6.5,-1.366,0;-7,-.866,0;-6.5,-.366,0;3,.5,0;3,-.5,0;-3.5,-1.366,0;-3.5,-.366,0;7,-.5,0;7,.5,0;-5.5,-.366,0;-5.5,-1.366,0;4,.5,0;4,-.5,0;-4.5,-1.366,0;-4.5,-.366,0;6,-.5,0;6,.5,0;5,.5,0;5,-.5,0;9,.866,0;
Duplicates	ChEBI187858
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187858.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187858.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187858.sdf