CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186917 (101394)

Formula C₁₃H₂₄O

MW 196.33

InChIKey UYCZPLKICNDOCL-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 10

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 4.48

logP 4.2723

PSA 17.07

MR 64.331

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.93511

PM7_Total_Energy_ev -2216.82205

PM7_Electronic_Energy_ev -13414.57515

PM7_Dipole_Debye 3.29432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.101

PM7_LUMO_Energy_ev 0.804

PM7_COSMO_Area_square_ang 295.82

PM7_COSMO_Volue_cubic_ang 298.52

PM7_Electron_Affinity_ev -0.804

PM7_Ionization_Energy_ev 10.101

PM7_Energy_Gap_ev 10.905

PM7_Global_Hardness_ev 5.4525

PM7_Global_Softness_ev 0.18340210912425492

PM7_Chemical_Potential_ev -4.6485

PM7_Electronigativity_ev 4.6485

PM7_Back_Donation_Energy_ev -1.363125

PM7_Electrophilicity_ev 1.9815270288858322

OPENEYE_Name tridec-12-en-2-one

SMILES C=CCCCCCCCCCC(=O)C

Canonical_SMILES C=CCCCCCCCCCC(=O)C

InChI 1/C13H24O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3H,1,4-12H2,2H3

InChI_3D 1S/C13H24O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3H,1,4-12H2,2H3

AuxInfo 1/0/N:1,4,2,5,7,9,11,13,12,10,8,6,3,14/rA:38nCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s2;s3;s5;s6;s7;s8;s9;s10;s11s12;d3;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;1,0,0;6,8.6603,0;7,8.6603,0;1.5,.866,0;5.5,7.7942,0;2,1.7321,0;5,6.9282,0;2.5,2.5981,0;4.5,6.0622,0;3,3.4641,0;4,5.1962,0;3.5,4.3301,0;5.5,9.5263,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;7,9.1603,0;7,8.1603,0;7.5,8.6603,0;1.067,1.116,0;1.933,.616,0;5.933,7.5442,0;5.067,8.0442,0;1.567,1.9821,0;2.433,1.4821,0;5.433,6.6782,0;4.567,7.1782,0;2.067,2.8481,0;2.933,2.3481,0;4.933,5.8122,0;4.067,6.3122,0;2.567,3.7141,0;3.433,3.2141,0;4.433,4.9462,0;3.567,5.4462,0;3.067,4.5801,0;3.933,4.0801,0;

Duplicates ChEBI186917

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186917.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186917.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186917.sdf

Formula	C₁₃H₂₄O
MW	196.33
InChIKey	UYCZPLKICNDOCL-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	10
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	4.48
logP	4.2723
PSA	17.07
MR	64.331
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.93511
PM7_Total_Energy_ev	-2216.82205
PM7_Electronic_Energy_ev	-13414.57515
PM7_Dipole_Debye	3.29432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.101
PM7_LUMO_Energy_ev	0.804
PM7_COSMO_Area_square_ang	295.82
PM7_COSMO_Volue_cubic_ang	298.52
PM7_Electron_Affinity_ev	-0.804
PM7_Ionization_Energy_ev	10.101
PM7_Energy_Gap_ev	10.905
PM7_Global_Hardness_ev	5.4525
PM7_Global_Softness_ev	0.18340210912425492
PM7_Chemical_Potential_ev	-4.6485
PM7_Electronigativity_ev	4.6485
PM7_Back_Donation_Energy_ev	-1.363125
PM7_Electrophilicity_ev	1.9815270288858322
OPENEYE_Name	tridec-12-en-2-one
SMILES	C=CCCCCCCCCCC(=O)C
Canonical_SMILES	C=CCCCCCCCCCC(=O)C
InChI	1/C13H24O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3H,1,4-12H2,2H3
InChI_3D	1S/C13H24O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3H,1,4-12H2,2H3
AuxInfo	1/0/N:1,4,2,5,7,9,11,13,12,10,8,6,3,14/rA:38nCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s2;s3;s5;s6;s7;s8;s9;s10;s11s12;d3;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;1,0,0;6,8.6603,0;7,8.6603,0;1.5,.866,0;5.5,7.7942,0;2,1.7321,0;5,6.9282,0;2.5,2.5981,0;4.5,6.0622,0;3,3.4641,0;4,5.1962,0;3.5,4.3301,0;5.5,9.5263,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;7,9.1603,0;7,8.1603,0;7.5,8.6603,0;1.067,1.116,0;1.933,.616,0;5.933,7.5442,0;5.067,8.0442,0;1.567,1.9821,0;2.433,1.4821,0;5.433,6.6782,0;4.567,7.1782,0;2.067,2.8481,0;2.933,2.3481,0;4.933,5.8122,0;4.067,6.3122,0;2.567,3.7141,0;3.433,3.2141,0;4.433,4.9462,0;3.567,5.4462,0;3.067,4.5801,0;3.933,4.0801,0;
Duplicates	ChEBI186917
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186917.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186917.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186917.sdf