CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03915_p7_t0 (4212)

Formula C₄H₇NO₃

MW 117.1

InChIKey SAUCHDKDCUROAO-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.5

logP -1.7295

PSA 82.01

MR 27.2789

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.75985

PM7_Total_Energy_ev -1657.42694

PM7_Electronic_Energy_ev -6800.6375

PM7_Dipole_Debye 8.46741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.879

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 141.21

PM7_COSMO_Volue_cubic_ang 134.02

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 9.879

PM7_Energy_Gap_ev 9.49

PM7_Global_Hardness_ev 4.745

PM7_Global_Softness_ev 0.2107481559536354

PM7_Chemical_Potential_ev -5.134

PM7_Electronigativity_ev 5.134

PM7_Back_Donation_Energy_ev -1.18625

PM7_Electrophilicity_ev 2.77744531085353

OPENEYE_Name (2~{S})-2-azaniumyl-3-oxo-butanoate

SMILES C(=O)(C)C(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)C(=O)C

InChI 1/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/f/h5H

InChI_3D 1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/p+1/t3-/m0/s1

AuxInfo 1/1/N:3,1,4,2,5,6,7,8/E:(7,8)/F:m/E:m/rA:15cCCCCN+OOO-HHHHHHH/rB:;s1;s1s2;s4;d1;d2;s2;s3;s3;s3;s4;s5;s5;s5;/rC:;.366,1.366,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;.366,2.366,0;1.2321,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;

Duplicates DB03915_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03915_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03915_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03915_p7_t0.sdf

Formula	C₄H₇NO₃
MW	117.1
InChIKey	SAUCHDKDCUROAO-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.5
logP	-1.7295
PSA	82.01
MR	27.2789
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.75985
PM7_Total_Energy_ev	-1657.42694
PM7_Electronic_Energy_ev	-6800.6375
PM7_Dipole_Debye	8.46741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.879
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	141.21
PM7_COSMO_Volue_cubic_ang	134.02
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	9.879
PM7_Energy_Gap_ev	9.49
PM7_Global_Hardness_ev	4.745
PM7_Global_Softness_ev	0.2107481559536354
PM7_Chemical_Potential_ev	-5.134
PM7_Electronigativity_ev	5.134
PM7_Back_Donation_Energy_ev	-1.18625
PM7_Electrophilicity_ev	2.77744531085353
OPENEYE_Name	(2~{S})-2-azaniumyl-3-oxo-butanoate
SMILES	C(=O)(C)C(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)C(=O)C
InChI	1/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/f/h5H
InChI_3D	1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/p+1/t3-/m0/s1
AuxInfo	1/1/N:3,1,4,2,5,6,7,8/E:(7,8)/F:m/E:m/rA:15cCCCCN+OOO-HHHHHHH/rB:;s1;s1s2;s4;d1;d2;s2;s3;s3;s3;s4;s5;s5;s5;/rC:;.366,1.366,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;.366,2.366,0;1.2321,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;
Duplicates	DB03915_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03915_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03915_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03915_p7_t0.sdf