CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00551 (589)

Formula C₂H₅NO₂

MW 75.07

InChIKey RRUDCFGSUDOHDG-TULZNQERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.68

logP -0.0974

PSA 49.33

MR 15.4592

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.34728

PM7_Total_Energy_ev -1088.94656

PM7_Electronic_Energy_ev -3474.88785

PM7_Dipole_Debye 3.59321

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.608

PM7_LUMO_Energy_ev 0.554

PM7_COSMO_Area_square_ang 106.1

PM7_COSMO_Volue_cubic_ang 89.06

PM7_Electron_Affinity_ev -0.554

PM7_Ionization_Energy_ev 9.608

PM7_Energy_Gap_ev 10.162

PM7_Global_Hardness_ev 5.081

PM7_Global_Softness_ev 0.19681165124975397

PM7_Chemical_Potential_ev -4.527

PM7_Electronigativity_ev 4.527

PM7_Back_Donation_Energy_ev -1.27025

PM7_Electrophilicity_ev 2.0167023223774847

OPENEYE_Name ethanehydroxamic acid

SMILES C(=O)(C)NO

Canonical_SMILES CC(=O)NO

InChI 1/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)/f/h3H

InChI_3D 1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)

AuxInfo 1/1/N:2,1,3,4,5/F:m/rA:10nCCNOOHHHHH/rB:s1;s1;d1;s3;s2;s2;s2;s3;s5;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;0,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1,.866,0;-.25,2.1651,0;

Duplicates DB00551

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00551.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00551.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00551.sdf

Formula	C₂H₅NO₂
MW	75.07
InChIKey	RRUDCFGSUDOHDG-TULZNQERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.68
logP	-0.0974
PSA	49.33
MR	15.4592
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.34728
PM7_Total_Energy_ev	-1088.94656
PM7_Electronic_Energy_ev	-3474.88785
PM7_Dipole_Debye	3.59321
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.608
PM7_LUMO_Energy_ev	0.554
PM7_COSMO_Area_square_ang	106.1
PM7_COSMO_Volue_cubic_ang	89.06
PM7_Electron_Affinity_ev	-0.554
PM7_Ionization_Energy_ev	9.608
PM7_Energy_Gap_ev	10.162
PM7_Global_Hardness_ev	5.081
PM7_Global_Softness_ev	0.19681165124975397
PM7_Chemical_Potential_ev	-4.527
PM7_Electronigativity_ev	4.527
PM7_Back_Donation_Energy_ev	-1.27025
PM7_Electrophilicity_ev	2.0167023223774847
OPENEYE_Name	ethanehydroxamic acid
SMILES	C(=O)(C)NO
Canonical_SMILES	CC(=O)NO
InChI	1/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)/f/h3H
InChI_3D	1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)
AuxInfo	1/1/N:2,1,3,4,5/F:m/rA:10nCCNOOHHHHH/rB:s1;s1;d1;s3;s2;s2;s2;s3;s5;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;0,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1,.866,0;-.25,2.1651,0;
Duplicates	DB00551
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00551.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00551.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00551.sdf