CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195352 (108470)

Formula C₁₃H₂₄O₂

MW 212.33

InChIKey JFSULGQQCJJKOU-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 11

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 3.64

logP 4.158

PSA 37.3

MR 65.9028

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.66605

PM7_Total_Energy_ev -2512.64256

PM7_Electronic_Energy_ev -15301.21851

PM7_Dipole_Debye 1.66242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.791

PM7_LUMO_Energy_ev 0.796

PM7_COSMO_Area_square_ang 302.43

PM7_COSMO_Volue_cubic_ang 309.45

PM7_Electron_Affinity_ev -0.796

PM7_Ionization_Energy_ev 9.791

PM7_Energy_Gap_ev 10.587

PM7_Global_Hardness_ev 5.2935

PM7_Global_Softness_ev 0.18891092849721355

PM7_Chemical_Potential_ev -4.4975

PM7_Electronigativity_ev 4.4975

PM7_Back_Donation_Energy_ev -1.323375

PM7_Electrophilicity_ev 1.9105984934353453

OPENEYE_Name (~{Z})-tridec-6-enoic acid

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

Canonical_SMILES CCCCCC/C=CCCCCC(=O)O

InChI 1/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h7-8H,2-6,9-12H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h7-8H,2-6,9-12H2,1H3,(H,14,15)/b8-7-

AuxInfo 1/1/N:4,8,12,13,10,6,2,1,5,9,11,7,3,14,15/E:(14,15)/F:4,8,12,13,10,6,2,1,5,9,11,7,3,15,14/rA:39nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7s9;s8;s10s12;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:;-.5,-.866,0;-2.5,4.3301,0;-6.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2,3.4641,0;-5.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-1.5,2.5981,0;-4.5,-.866,0;-3.5,-.866,0;-2,5.1962,0;-3.5,4.3301,0;.5,0,0;-.25,-1.299,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-5.5,-1.366,0;-5.5,-.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;-3.75,4.7631,0;

Duplicates ChEBI195352

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195352.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195352.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195352.sdf

Formula	C₁₃H₂₄O₂
MW	212.33
InChIKey	JFSULGQQCJJKOU-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	11
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	3.64
logP	4.158
PSA	37.3
MR	65.9028
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.66605
PM7_Total_Energy_ev	-2512.64256
PM7_Electronic_Energy_ev	-15301.21851
PM7_Dipole_Debye	1.66242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.791
PM7_LUMO_Energy_ev	0.796
PM7_COSMO_Area_square_ang	302.43
PM7_COSMO_Volue_cubic_ang	309.45
PM7_Electron_Affinity_ev	-0.796
PM7_Ionization_Energy_ev	9.791
PM7_Energy_Gap_ev	10.587
PM7_Global_Hardness_ev	5.2935
PM7_Global_Softness_ev	0.18891092849721355
PM7_Chemical_Potential_ev	-4.4975
PM7_Electronigativity_ev	4.4975
PM7_Back_Donation_Energy_ev	-1.323375
PM7_Electrophilicity_ev	1.9105984934353453
OPENEYE_Name	(~{Z})-tridec-6-enoic acid
SMILES	C(=CCCCCCC)CCCCC(=O)O
Canonical_SMILES	CCCCCC/C=CCCCCC(=O)O
InChI	1/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h7-8H,2-6,9-12H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h7-8H,2-6,9-12H2,1H3,(H,14,15)/b8-7-
AuxInfo	1/1/N:4,8,12,13,10,6,2,1,5,9,11,7,3,14,15/E:(14,15)/F:4,8,12,13,10,6,2,1,5,9,11,7,3,15,14/rA:39nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7s9;s8;s10s12;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:;-.5,-.866,0;-2.5,4.3301,0;-6.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2,3.4641,0;-5.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-1.5,2.5981,0;-4.5,-.866,0;-3.5,-.866,0;-2,5.1962,0;-3.5,4.3301,0;.5,0,0;-.25,-1.299,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-5.5,-1.366,0;-5.5,-.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;-3.75,4.7631,0;
Duplicates	ChEBI195352
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195352.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195352.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195352.sdf