CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179408_s0 (95407)

Formula C₅H₁₀O₂

MW 102.13

InChIKey QMXCHEVUAIPIRM-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 3

Unbranched_Chain 2

Chiral_Centers 1

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 0.02

logP 0.3463

PSA 37.3

MR 27.5108

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.65201

PM7_Total_Energy_ev -1340.16182

PM7_Electronic_Energy_ev -5635.47335

PM7_Dipole_Debye 3.58103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.345

PM7_LUMO_Energy_ev 0.322

PM7_COSMO_Area_square_ang 145.8

PM7_COSMO_Volue_cubic_ang 137.7

PM7_Electron_Affinity_ev -0.322

PM7_Ionization_Energy_ev 10.345

PM7_Energy_Gap_ev 10.667

PM7_Global_Hardness_ev 5.3335

PM7_Global_Softness_ev 0.18749414080809976

PM7_Chemical_Potential_ev -5.0115

PM7_Electronigativity_ev 5.0115

PM7_Back_Donation_Energy_ev -1.333375

PM7_Electrophilicity_ev 2.3544700712477735

OPENEYE_Name (2~{R})-2-hydroxypentan-3-one

SMILES C(=O)(CC)C(C)O

Canonical_SMILES CCC(=O)[C@H](O)C

InChI 1/C5H10O2/c1-3-5(7)4(2)6/h4,6H,3H2,1-2H3

InChI_3D 1S/C5H10O2/c1-3-5(7)4(2)6/h4,6H,3H2,1-2H3/t4-/m1/s1

AuxInfo 1/0/N:2,3,4,5,1,7,6/rA:17cCCCCCOOHHHHHHHHHH/rB:;;s1s2;s1s3;d1;s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s7;/rC:;-1,-1.7321,0;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;.366,1.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;.799,1.116,0;

Duplicates ChEBI179408_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179408_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179408_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179408_s0.sdf

Formula	C₅H₁₀O₂
MW	102.13
InChIKey	QMXCHEVUAIPIRM-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	3
Unbranched_Chain	2
Chiral_Centers	1
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	0.02
logP	0.3463
PSA	37.3
MR	27.5108
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.65201
PM7_Total_Energy_ev	-1340.16182
PM7_Electronic_Energy_ev	-5635.47335
PM7_Dipole_Debye	3.58103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.345
PM7_LUMO_Energy_ev	0.322
PM7_COSMO_Area_square_ang	145.8
PM7_COSMO_Volue_cubic_ang	137.7
PM7_Electron_Affinity_ev	-0.322
PM7_Ionization_Energy_ev	10.345
PM7_Energy_Gap_ev	10.667
PM7_Global_Hardness_ev	5.3335
PM7_Global_Softness_ev	0.18749414080809976
PM7_Chemical_Potential_ev	-5.0115
PM7_Electronigativity_ev	5.0115
PM7_Back_Donation_Energy_ev	-1.333375
PM7_Electrophilicity_ev	2.3544700712477735
OPENEYE_Name	(2~{R})-2-hydroxypentan-3-one
SMILES	C(=O)(CC)C(C)O
Canonical_SMILES	CCC(=O)[C@H](O)C
InChI	1/C5H10O2/c1-3-5(7)4(2)6/h4,6H,3H2,1-2H3
InChI_3D	1S/C5H10O2/c1-3-5(7)4(2)6/h4,6H,3H2,1-2H3/t4-/m1/s1
AuxInfo	1/0/N:2,3,4,5,1,7,6/rA:17cCCCCCOOHHHHHHHHHH/rB:;;s1s2;s1s3;d1;s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s7;/rC:;-1,-1.7321,0;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;.366,1.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;.799,1.116,0;
Duplicates	ChEBI179408_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179408_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179408_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179408_s0.sdf