CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188405 (102734)

Formula C₁₃H₂₂O₂

MW 210.32

InChIKey YXJPQDYFCGFEEY-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 10

Unbranched_Chain 12

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 3.76

logP 3.6052

PSA 37.3

MR 64.5388

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.9343

PM7_Total_Energy_ev -2484.71343

PM7_Electronic_Energy_ev -15556.84212

PM7_Dipole_Debye 1.83694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.333

PM7_LUMO_Energy_ev 0.834

PM7_COSMO_Area_square_ang 288.92

PM7_COSMO_Volue_cubic_ang 307.49

PM7_Electron_Affinity_ev -0.834

PM7_Ionization_Energy_ev 10.333

PM7_Energy_Gap_ev 11.167

PM7_Global_Hardness_ev 5.5835

PM7_Global_Softness_ev 0.17909913136921285

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -1.395875

PM7_Electrophilicity_ev 2.0200367377093222

OPENEYE_Name tridec-5-ynoic acid

SMILES C(#CCCCCCCC)CCCC(=O)O

Canonical_SMILES CCCCCCCC#CCCCC(=O)O

InChI 1/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-7,10-12H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-7,10-12H2,1H3,(H,14,15)

AuxInfo 1/1/N:4,8,11,13,12,10,6,2,1,5,9,7,3,14,15/E:(14,15)/F:4,8,11,13,12,10,6,2,1,5,9,7,3,15,14/rA:37nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3;s4;s5s7;s6;s8;s10;s11s12;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:;1,0,0;-4,0,0;8,0,0;-1,0,0;2,0,0;-3,0,0;7,0,0;-2,0,0;3,0,0;6,0,0;4,0,0;5,0,0;-4.5,.866,0;-4.5,-.866,0;8,-.5,0;8,.5,0;8.5,0,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-3,.5,0;-3,-.5,0;7,.5,0;7,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;6,.5,0;6,-.5,0;4,.5,0;4,-.5,0;5,.5,0;5,-.5,0;-5,-.866,0;

Duplicates ChEBI188405

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188405.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188405.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188405.sdf

Formula	C₁₃H₂₂O₂
MW	210.32
InChIKey	YXJPQDYFCGFEEY-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	10
Unbranched_Chain	12
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	3.76
logP	3.6052
PSA	37.3
MR	64.5388
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.9343
PM7_Total_Energy_ev	-2484.71343
PM7_Electronic_Energy_ev	-15556.84212
PM7_Dipole_Debye	1.83694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.333
PM7_LUMO_Energy_ev	0.834
PM7_COSMO_Area_square_ang	288.92
PM7_COSMO_Volue_cubic_ang	307.49
PM7_Electron_Affinity_ev	-0.834
PM7_Ionization_Energy_ev	10.333
PM7_Energy_Gap_ev	11.167
PM7_Global_Hardness_ev	5.5835
PM7_Global_Softness_ev	0.17909913136921285
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-1.395875
PM7_Electrophilicity_ev	2.0200367377093222
OPENEYE_Name	tridec-5-ynoic acid
SMILES	C(#CCCCCCCC)CCCC(=O)O
Canonical_SMILES	CCCCCCCC#CCCCC(=O)O
InChI	1/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-7,10-12H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-7,10-12H2,1H3,(H,14,15)
AuxInfo	1/1/N:4,8,11,13,12,10,6,2,1,5,9,7,3,14,15/E:(14,15)/F:4,8,11,13,12,10,6,2,1,5,9,7,3,15,14/rA:37nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3;s4;s5s7;s6;s8;s10;s11s12;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:;1,0,0;-4,0,0;8,0,0;-1,0,0;2,0,0;-3,0,0;7,0,0;-2,0,0;3,0,0;6,0,0;4,0,0;5,0,0;-4.5,.866,0;-4.5,-.866,0;8,-.5,0;8,.5,0;8.5,0,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-3,.5,0;-3,-.5,0;7,.5,0;7,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;6,.5,0;6,-.5,0;4,.5,0;4,-.5,0;5,.5,0;5,-.5,0;-5,-.866,0;
Duplicates	ChEBI188405
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188405.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188405.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188405.sdf