CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16472 (5669)

Formula C₅H₁₀O

MW 86.13

InChIKey XNLICIUVMPYHGG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 2

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 1.11

logP 1.3755

PSA 17.07

MR 26.349

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.23411

PM7_Total_Energy_ev -1045.01789

PM7_Electronic_Energy_ev -4237.77803

PM7_Dipole_Debye 3.23999

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.097

PM7_LUMO_Energy_ev 0.821

PM7_COSMO_Area_square_ang 139.79

PM7_COSMO_Volue_cubic_ang 127.2

PM7_Electron_Affinity_ev -0.821

PM7_Ionization_Energy_ev 10.097

PM7_Energy_Gap_ev 10.918

PM7_Global_Hardness_ev 5.459

PM7_Global_Softness_ev 0.18318373328448434

PM7_Chemical_Potential_ev -4.638

PM7_Electronigativity_ev 4.638

PM7_Back_Donation_Energy_ev -1.36475

PM7_Electrophilicity_ev 1.9702366733834036

OPENEYE_Name pentan-2-one

SMILES C(=O)(C)CCC

Canonical_SMILES CCCC(=O)C

InChI 1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3

InChI_3D 1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3

AuxInfo 1/0/N:3,2,5,4,1,6/rA:16nCCCCCOHHHHHHHHHH/rB:s1;;s1;s3s4;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;

Duplicates ChEBI16472

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16472.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16472.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16472.sdf

Formula	C₅H₁₀O
MW	86.13
InChIKey	XNLICIUVMPYHGG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	2
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	1.11
logP	1.3755
PSA	17.07
MR	26.349
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.23411
PM7_Total_Energy_ev	-1045.01789
PM7_Electronic_Energy_ev	-4237.77803
PM7_Dipole_Debye	3.23999
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.097
PM7_LUMO_Energy_ev	0.821
PM7_COSMO_Area_square_ang	139.79
PM7_COSMO_Volue_cubic_ang	127.2
PM7_Electron_Affinity_ev	-0.821
PM7_Ionization_Energy_ev	10.097
PM7_Energy_Gap_ev	10.918
PM7_Global_Hardness_ev	5.459
PM7_Global_Softness_ev	0.18318373328448434
PM7_Chemical_Potential_ev	-4.638
PM7_Electronigativity_ev	4.638
PM7_Back_Donation_Energy_ev	-1.36475
PM7_Electrophilicity_ev	1.9702366733834036
OPENEYE_Name	pentan-2-one
SMILES	C(=O)(C)CCC
Canonical_SMILES	CCCC(=O)C
InChI	1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
InChI_3D	1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
AuxInfo	1/0/N:3,2,5,4,1,6/rA:16nCCCCCOHHHHHHHHHH/rB:s1;;s1;s3s4;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;
Duplicates	ChEBI16472
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16472.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16472.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16472.sdf