CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186789 (101275)

Formula C₁₃H₂₄O

MW 196.33

InChIKey LITVNQITKLTRSK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 4.2723

PSA 17.07

MR 64.331

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.22867

PM7_Total_Energy_ev -2216.9059

PM7_Electronic_Energy_ev -14870.92838

PM7_Dipole_Debye 2.99738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.505

PM7_LUMO_Energy_ev 0.848

PM7_COSMO_Area_square_ang 266.05

PM7_COSMO_Volue_cubic_ang 303.19

PM7_Electron_Affinity_ev -0.848

PM7_Ionization_Energy_ev 9.505

PM7_Energy_Gap_ev 10.353

PM7_Global_Hardness_ev 5.1765

PM7_Global_Softness_ev 0.1931807205640877

PM7_Chemical_Potential_ev -4.3285

PM7_Electronigativity_ev 4.3285

PM7_Back_Donation_Energy_ev -1.294125

PM7_Electrophilicity_ev 1.809708514440259

OPENEYE_Name (~{E})-tridec-7-en-2-one

SMILES C(=CCCCCC)CCCCC(=O)C

Canonical_SMILES CCCCC/C=C/CCCCC(=O)C

InChI 1/C13H24O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h7-8H,3-6,9-12H2,1-2H3

InChI_3D 1S/C13H24O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h7-8H,3-6,9-12H2,1-2H3/b8-7+

AuxInfo 1/0/N:5,4,9,13,11,7,2,1,6,10,12,8,3,14/rA:38nCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s3;s5;s6;s7;s8s10;s9s11;d3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.5,-.866,0;-2.5,4.3301,0;-3.5,4.3301,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;1.5,-4.3301,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;1,-3.4641,0;-2,5.1962,0;.5,0,0;-1,-.866,0;-3.5,4.8301,0;-3.5,3.8301,0;-4,4.3301,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;

Duplicates ChEBI186789

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186789.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186789.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186789.sdf

Formula	C₁₃H₂₄O
MW	196.33
InChIKey	LITVNQITKLTRSK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	4.2723
PSA	17.07
MR	64.331
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.22867
PM7_Total_Energy_ev	-2216.9059
PM7_Electronic_Energy_ev	-14870.92838
PM7_Dipole_Debye	2.99738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.505
PM7_LUMO_Energy_ev	0.848
PM7_COSMO_Area_square_ang	266.05
PM7_COSMO_Volue_cubic_ang	303.19
PM7_Electron_Affinity_ev	-0.848
PM7_Ionization_Energy_ev	9.505
PM7_Energy_Gap_ev	10.353
PM7_Global_Hardness_ev	5.1765
PM7_Global_Softness_ev	0.1931807205640877
PM7_Chemical_Potential_ev	-4.3285
PM7_Electronigativity_ev	4.3285
PM7_Back_Donation_Energy_ev	-1.294125
PM7_Electrophilicity_ev	1.809708514440259
OPENEYE_Name	(~{E})-tridec-7-en-2-one
SMILES	C(=CCCCCC)CCCCC(=O)C
Canonical_SMILES	CCCCC/C=C/CCCCC(=O)C
InChI	1/C13H24O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h7-8H,3-6,9-12H2,1-2H3
InChI_3D	1S/C13H24O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h7-8H,3-6,9-12H2,1-2H3/b8-7+
AuxInfo	1/0/N:5,4,9,13,11,7,2,1,6,10,12,8,3,14/rA:38nCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s2;s3;s5;s6;s7;s8s10;s9s11;d3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.5,-.866,0;-2.5,4.3301,0;-3.5,4.3301,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;1.5,-4.3301,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;1,-3.4641,0;-2,5.1962,0;.5,0,0;-1,-.866,0;-3.5,4.8301,0;-3.5,3.8301,0;-4,4.3301,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;
Duplicates	ChEBI186789
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186789.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186789.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186789.sdf