CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16310 (5545)

Formula C₈H₁₄O

MW 126.2

InChIKey UHEPJGULSIKKTP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 3

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 1.23

logP 2.3218

PSA 17.07

MR 40.296

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.17776

PM7_Total_Energy_ev -1467.36457

PM7_Electronic_Energy_ev -7273.13957

PM7_Dipole_Debye 3.41822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.416

PM7_LUMO_Energy_ev 0.847

PM7_COSMO_Area_square_ang 191.33

PM7_COSMO_Volue_cubic_ang 188.26

PM7_Electron_Affinity_ev -0.847

PM7_Ionization_Energy_ev 9.416

PM7_Energy_Gap_ev 10.263

PM7_Global_Hardness_ev 5.1315

PM7_Global_Softness_ev 0.1948747929455325

PM7_Chemical_Potential_ev -4.2845

PM7_Electronigativity_ev 4.2845

PM7_Back_Donation_Energy_ev -1.282875

PM7_Electrophilicity_ev 1.7886524651661309

OPENEYE_Name 6-methylhept-5-en-2-one

SMILES C(=C(C)C)CCC(=O)C

Canonical_SMILES CC(=O)CCC=C(C)C

InChI 1/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3

InChI_3D 1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3

AuxInfo 1/0/N:4,5,6,7,1,8,2,3,9/E:(1,2)/rA:23nCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;;s2;s2;s3;s1;s3s7;d3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;-.5,-.866,0;-1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-.5,.866,0;-1,1.7321,0;-1,3.4641,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;

Duplicates ChEBI16310

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16310.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16310.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16310.sdf

Formula	C₈H₁₄O
MW	126.2
InChIKey	UHEPJGULSIKKTP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	3
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	1.23
logP	2.3218
PSA	17.07
MR	40.296
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.17776
PM7_Total_Energy_ev	-1467.36457
PM7_Electronic_Energy_ev	-7273.13957
PM7_Dipole_Debye	3.41822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.416
PM7_LUMO_Energy_ev	0.847
PM7_COSMO_Area_square_ang	191.33
PM7_COSMO_Volue_cubic_ang	188.26
PM7_Electron_Affinity_ev	-0.847
PM7_Ionization_Energy_ev	9.416
PM7_Energy_Gap_ev	10.263
PM7_Global_Hardness_ev	5.1315
PM7_Global_Softness_ev	0.1948747929455325
PM7_Chemical_Potential_ev	-4.2845
PM7_Electronigativity_ev	4.2845
PM7_Back_Donation_Energy_ev	-1.282875
PM7_Electrophilicity_ev	1.7886524651661309
OPENEYE_Name	6-methylhept-5-en-2-one
SMILES	C(=C(C)C)CCC(=O)C
Canonical_SMILES	CC(=O)CCC=C(C)C
InChI	1/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
InChI_3D	1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
AuxInfo	1/0/N:4,5,6,7,1,8,2,3,9/E:(1,2)/rA:23nCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;;s2;s2;s3;s1;s3s7;d3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;-.5,-.866,0;-1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-.5,.866,0;-1,1.7321,0;-1,3.4641,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;
Duplicates	ChEBI16310
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16310.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16310.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16310.sdf