CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195472 (108543)

Formula C₅H₁₀O₂

MW 102.13

InChIKey JSHPTIGHEWEXRW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 0.3479

PSA 37.3

MR 27.5108

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.49567

PM7_Total_Energy_ev -1340.09573

PM7_Electronic_Energy_ev -5425.44717

PM7_Dipole_Debye 5.0091

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.228

PM7_LUMO_Energy_ev 0.705

PM7_COSMO_Area_square_ang 151.09

PM7_COSMO_Volue_cubic_ang 138.99

PM7_Electron_Affinity_ev -0.705

PM7_Ionization_Energy_ev 10.228

PM7_Energy_Gap_ev 10.933

PM7_Global_Hardness_ev 5.4665

PM7_Global_Softness_ev 0.1829324064758072

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -1.366625

PM7_Electrophilicity_ev 2.073710989664319

OPENEYE_Name 5-hydroxypentan-2-one

SMILES C(=O)(C)CCCO

Canonical_SMILES OCCCC(=O)C

InChI 1/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3

InChI_3D 1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3

AuxInfo 1/0/N:2,4,3,5,1,7,6/rA:17nCCCCCOOHHHHHHHHHH/rB:s1;s1;s3;s4;d1;s5;s2;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-2,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.5,3.4641,0;

Duplicates ChEBI195472

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195472.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195472.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195472.sdf

Formula	C₅H₁₀O₂
MW	102.13
InChIKey	JSHPTIGHEWEXRW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	0.3479
PSA	37.3
MR	27.5108
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.49567
PM7_Total_Energy_ev	-1340.09573
PM7_Electronic_Energy_ev	-5425.44717
PM7_Dipole_Debye	5.0091
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.228
PM7_LUMO_Energy_ev	0.705
PM7_COSMO_Area_square_ang	151.09
PM7_COSMO_Volue_cubic_ang	138.99
PM7_Electron_Affinity_ev	-0.705
PM7_Ionization_Energy_ev	10.228
PM7_Energy_Gap_ev	10.933
PM7_Global_Hardness_ev	5.4665
PM7_Global_Softness_ev	0.1829324064758072
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-1.366625
PM7_Electrophilicity_ev	2.073710989664319
OPENEYE_Name	5-hydroxypentan-2-one
SMILES	C(=O)(C)CCCO
Canonical_SMILES	OCCCC(=O)C
InChI	1/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3
InChI_3D	1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3
AuxInfo	1/0/N:2,4,3,5,1,7,6/rA:17nCCCCCOOHHHHHHHHHH/rB:s1;s1;s3;s4;d1;s5;s2;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-2,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.5,3.4641,0;
Duplicates	ChEBI195472
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195472.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195472.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195472.sdf