CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03578 (3859)

Formula C₃H₅NO₂

MW 87.08

InChIKey FPOLWERNILTNDK-LGEMBHMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.29

logP -0.239

PSA 60.16

MR 19.6424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.32103

PM7_Total_Energy_ev -1213.14279

PM7_Electronic_Energy_ev -4163.05606

PM7_Dipole_Debye 1.04264

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.275

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 118.3

PM7_COSMO_Volue_cubic_ang 104.18

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 10.275

PM7_Energy_Gap_ev 9.724

PM7_Global_Hardness_ev 4.862

PM7_Global_Softness_ev 0.20567667626491157

PM7_Chemical_Potential_ev -5.413

PM7_Electronigativity_ev 5.413

PM7_Back_Donation_Energy_ev -1.2155

PM7_Electrophilicity_ev 3.0132218222953515

OPENEYE_Name 2-oxopropanamide

SMILES C(=O)(C(=O)N)C

Canonical_SMILES NC(=O)C(=O)C

InChI 1/C3H5NO2/c1-2(5)3(4)6/h1H3,(H2,4,6)/f/h4H2

InChI_3D 1S/C3H5NO2/c1-2(5)3(4)6/h1H3,(H2,4,6)

AuxInfo 1/1/N:3,1,2,4,5,6/F:m/rA:11nCCCNOOHHHHH/rB:s1;s1;s2;d1;d2;s3;s3;s3;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.5,-1.7321,0;-.25,-2.1651,0;

Duplicates DB03578

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03578.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03578.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03578.sdf

Formula	C₃H₅NO₂
MW	87.08
InChIKey	FPOLWERNILTNDK-LGEMBHMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.29
logP	-0.239
PSA	60.16
MR	19.6424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.32103
PM7_Total_Energy_ev	-1213.14279
PM7_Electronic_Energy_ev	-4163.05606
PM7_Dipole_Debye	1.04264
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.275
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	118.3
PM7_COSMO_Volue_cubic_ang	104.18
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	10.275
PM7_Energy_Gap_ev	9.724
PM7_Global_Hardness_ev	4.862
PM7_Global_Softness_ev	0.20567667626491157
PM7_Chemical_Potential_ev	-5.413
PM7_Electronigativity_ev	5.413
PM7_Back_Donation_Energy_ev	-1.2155
PM7_Electrophilicity_ev	3.0132218222953515
OPENEYE_Name	2-oxopropanamide
SMILES	C(=O)(C(=O)N)C
Canonical_SMILES	NC(=O)C(=O)C
InChI	1/C3H5NO2/c1-2(5)3(4)6/h1H3,(H2,4,6)/f/h4H2
InChI_3D	1S/C3H5NO2/c1-2(5)3(4)6/h1H3,(H2,4,6)
AuxInfo	1/1/N:3,1,2,4,5,6/F:m/rA:11nCCCNOOHHHHH/rB:s1;s1;s2;d1;d2;s3;s3;s3;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.5,-1.7321,0;-.25,-2.1651,0;
Duplicates	DB03578
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03578.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03578.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03578.sdf