CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5827_t0 (2513)

Formula C₄H₅NO₂

MW 99.09

InChIKey KGVPNLBXJKTABS-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 0.6886

PSA 46.26

MR 23.492

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.02765

PM7_Total_Energy_ev -1333.62494

PM7_Electronic_Energy_ev -5021.22499

PM7_Dipole_Debye 4.89862

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.134

PM7_LUMO_Energy_ev -0.121

PM7_COSMO_Area_square_ang 127.07

PM7_COSMO_Volue_cubic_ang 113.04

PM7_Electron_Affinity_ev 0.121

PM7_Ionization_Energy_ev 10.134

PM7_Energy_Gap_ev 10.013

PM7_Global_Hardness_ev 5.0065

PM7_Global_Softness_ev 0.1997403375611705

PM7_Chemical_Potential_ev -5.1275

PM7_Electronigativity_ev 5.1275

PM7_Back_Donation_Energy_ev -1.251625

PM7_Electrophilicity_ev 2.6257121991411165

OPENEYE_Name 5-methylisoxazol-3-ol

SMILES c1c(onc1O)C

Canonical_SMILES Oc1noc(c1)C

InChI 1/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)/f/h6H

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;d3;s2s5;s3;s1;s4;s4;s4;s7;/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;2.0856,-.7581,0;

Duplicates ChEBI5827_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5827_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5827_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5827_t0.sdf

Formula	C₄H₅NO₂
MW	99.09
InChIKey	KGVPNLBXJKTABS-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	0.6886
PSA	46.26
MR	23.492
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.02765
PM7_Total_Energy_ev	-1333.62494
PM7_Electronic_Energy_ev	-5021.22499
PM7_Dipole_Debye	4.89862
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.134
PM7_LUMO_Energy_ev	-0.121
PM7_COSMO_Area_square_ang	127.07
PM7_COSMO_Volue_cubic_ang	113.04
PM7_Electron_Affinity_ev	0.121
PM7_Ionization_Energy_ev	10.134
PM7_Energy_Gap_ev	10.013
PM7_Global_Hardness_ev	5.0065
PM7_Global_Softness_ev	0.1997403375611705
PM7_Chemical_Potential_ev	-5.1275
PM7_Electronigativity_ev	5.1275
PM7_Back_Donation_Energy_ev	-1.251625
PM7_Electrophilicity_ev	2.6257121991411165
OPENEYE_Name	5-methylisoxazol-3-ol
SMILES	c1c(onc1O)C
Canonical_SMILES	Oc1noc(c1)C
InChI	1/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)/f/h6H
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;d3;s2s5;s3;s1;s4;s4;s4;s7;/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;2.0856,-.7581,0;
Duplicates	ChEBI5827_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5827_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5827_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5827_t0.sdf