CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03720_p0_t1 (4008)

Formula C₄H₆NO₂

MW 100.1

InChIKey WRBRCYPPGUCRHW-RVJZIOPVNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 0.6005

PSA 61.15

MR 26.7045

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.47785

PM7_Total_Energy_ev -1350.66386

PM7_Electronic_Energy_ev -5083.85843

PM7_Dipole_Debye 6.06119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.798

PM7_LUMO_Energy_ev 4.669

PM7_COSMO_Area_square_ang 133.29

PM7_COSMO_Volue_cubic_ang 124.05

PM7_Electron_Affinity_ev -4.669

PM7_Ionization_Energy_ev 4.798

PM7_Energy_Gap_ev 9.467

PM7_Global_Hardness_ev 4.7335

PM7_Global_Softness_ev 0.21126016689553184

PM7_Chemical_Potential_ev -0.0645

PM7_Electronigativity_ev 0.0645

PM7_Back_Donation_Energy_ev -1.183375

PM7_Electrophilicity_ev 0.0004394475546635682

OPENEYE_Name 2-iminobutanoate

SMILES C(=N)(C(=O)[O-])CC

Canonical_SMILES CCC(=N)C(=O)O

InChI 1/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7)/p-1/fC4H6NO2/q-1

InChI_3D 1S/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7)/b5-3-

AuxInfo 1/1/N:3,4,1,2,5,6,7/E:(6,7)/F:m/E:m/rA:13nCCCCNO-OHHHHHH/rB:s1;;s1s3;w1;s2;d2;s3;s3;s3;s4;s4;s5;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;0,-1.7321,0;-1.5,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;1.25,.433,0;

Duplicates DB03720_p0_t1;DB03720_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03720_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03720_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03720_p0_t1.sdf

Formula	C₄H₆NO₂
MW	100.1
InChIKey	WRBRCYPPGUCRHW-RVJZIOPVNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	0.6005
PSA	61.15
MR	26.7045
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.47785
PM7_Total_Energy_ev	-1350.66386
PM7_Electronic_Energy_ev	-5083.85843
PM7_Dipole_Debye	6.06119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.798
PM7_LUMO_Energy_ev	4.669
PM7_COSMO_Area_square_ang	133.29
PM7_COSMO_Volue_cubic_ang	124.05
PM7_Electron_Affinity_ev	-4.669
PM7_Ionization_Energy_ev	4.798
PM7_Energy_Gap_ev	9.467
PM7_Global_Hardness_ev	4.7335
PM7_Global_Softness_ev	0.21126016689553184
PM7_Chemical_Potential_ev	-0.0645
PM7_Electronigativity_ev	0.0645
PM7_Back_Donation_Energy_ev	-1.183375
PM7_Electrophilicity_ev	0.0004394475546635682
OPENEYE_Name	2-iminobutanoate
SMILES	C(=N)(C(=O)[O-])CC
Canonical_SMILES	CCC(=N)C(=O)O
InChI	1/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7)/p-1/fC4H6NO2/q-1
InChI_3D	1S/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7)/b5-3-
AuxInfo	1/1/N:3,4,1,2,5,6,7/E:(6,7)/F:m/E:m/rA:13nCCCCNO-OHHHHHH/rB:s1;;s1s3;w1;s2;d2;s3;s3;s3;s4;s4;s5;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;0,-1.7321,0;-1.5,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;1.25,.433,0;
Duplicates	DB03720_p0_t1;DB03720_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03720_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03720_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03720_p0_t1.sdf