CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5827_t1 (2514)

Formula C₄H₅NO₂

MW 99.09

InChIKey KGVPNLBXJKTABS-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 0.2763

PSA 46

MR 24.2947

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.45865

PM7_Total_Energy_ev -1333.73102

PM7_Electronic_Energy_ev -5033.87341

PM7_Dipole_Debye 4.92247

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.744

PM7_LUMO_Energy_ev -0.168

PM7_COSMO_Area_square_ang 126.21

PM7_COSMO_Volue_cubic_ang 111.75

PM7_Electron_Affinity_ev 0.168

PM7_Ionization_Energy_ev 9.744

PM7_Energy_Gap_ev 9.576

PM7_Global_Hardness_ev 4.788

PM7_Global_Softness_ev 0.20885547201336674

PM7_Chemical_Potential_ev -4.956

PM7_Electronigativity_ev 4.956

PM7_Back_Donation_Energy_ev -1.197

PM7_Electrophilicity_ev 2.5649473684210524

OPENEYE_Name 5-methylisoxazol-3-one

SMILES c1c(o[nH]c1=O)C

Canonical_SMILES Cc1cc(=O)[nH]o1

InChI 1/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)/f/h5H

InChI_3D 1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)

AuxInfo 1/1/N:4,1,2,3,5,7,6/F:m/rA:12nCCCCNOOHHHHH/rB:d1;s1;s2;s3;s2s5;d3;s1;s4;s4;s4;s5;/rC:;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.789,1.1056,0;

Duplicates ChEBI5827_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5827_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5827_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5827_t1.sdf

Formula	C₄H₅NO₂
MW	99.09
InChIKey	KGVPNLBXJKTABS-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	0.2763
PSA	46
MR	24.2947
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.45865
PM7_Total_Energy_ev	-1333.73102
PM7_Electronic_Energy_ev	-5033.87341
PM7_Dipole_Debye	4.92247
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.744
PM7_LUMO_Energy_ev	-0.168
PM7_COSMO_Area_square_ang	126.21
PM7_COSMO_Volue_cubic_ang	111.75
PM7_Electron_Affinity_ev	0.168
PM7_Ionization_Energy_ev	9.744
PM7_Energy_Gap_ev	9.576
PM7_Global_Hardness_ev	4.788
PM7_Global_Softness_ev	0.20885547201336674
PM7_Chemical_Potential_ev	-4.956
PM7_Electronigativity_ev	4.956
PM7_Back_Donation_Energy_ev	-1.197
PM7_Electrophilicity_ev	2.5649473684210524
OPENEYE_Name	5-methylisoxazol-3-one
SMILES	c1c(o[nH]c1=O)C
Canonical_SMILES	Cc1cc(=O)[nH]o1
InChI	1/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)/f/h5H
InChI_3D	1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)
AuxInfo	1/1/N:4,1,2,3,5,7,6/F:m/rA:12nCCCCNOOHHHHH/rB:d1;s1;s2;s3;s2s5;d3;s1;s4;s4;s4;s5;/rC:;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.789,1.1056,0;
Duplicates	ChEBI5827_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5827_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5827_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5827_t1.sdf