CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03487_p7 (3768)

Formula C₄H₇N₂O₂

MW 115.11

InChIKey YDNMHDRXNOHCJH-MWVBMSLENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.84

logP -2.0278

PSA 73.81

MR 30.3098

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.87387

PM7_Total_Energy_ev -1541.90611

PM7_Electronic_Energy_ev -6560.1167

PM7_Dipole_Debye 10.07076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.953

PM7_LUMO_Energy_ev -5.11

PM7_COSMO_Area_square_ang 138.94

PM7_COSMO_Volue_cubic_ang 129.5

PM7_Electron_Affinity_ev 5.11

PM7_Ionization_Energy_ev 14.953

PM7_Energy_Gap_ev 9.843

PM7_Global_Hardness_ev 4.9215

PM7_Global_Softness_ev 0.203190084323885

PM7_Chemical_Potential_ev -10.0315

PM7_Electronigativity_ev 10.0315

PM7_Back_Donation_Energy_ev -1.230375

PM7_Electrophilicity_ev 10.223609900436859

OPENEYE_Name [(3~{S})-2,5-dioxopyrrolidin-3-yl]ammonium

SMILES C1(=O)CC(C(=O)N1)[NH3+]

Canonical_SMILES O=C1C[C@@H](C(=O)N1)[NH3+]

InChI 1/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)/p+1/fC4H7N2O2/h5-6H/q+1

InChI_3D 1S/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)/p+1/t2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,6,5,7,8/F:m/rA:15cCCCCNN+OOHHHHHHH/rB:;s1;s2s3;s1s2;s4;d1;d2;s3;s3;s4;s5;s6;s6;s6;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;1.9793,-.2095,0;-1.2577,1.2604,0;2.2648,1.2595,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;.5,2.0426,0;2.0841,.2794,0;1.8746,-.6984,0;2.4682,-.3142,0;

Duplicates DB03487_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03487_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03487_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03487_p7.sdf

Formula	C₄H₇N₂O₂
MW	115.11
InChIKey	YDNMHDRXNOHCJH-MWVBMSLENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.84
logP	-2.0278
PSA	73.81
MR	30.3098
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.87387
PM7_Total_Energy_ev	-1541.90611
PM7_Electronic_Energy_ev	-6560.1167
PM7_Dipole_Debye	10.07076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.953
PM7_LUMO_Energy_ev	-5.11
PM7_COSMO_Area_square_ang	138.94
PM7_COSMO_Volue_cubic_ang	129.5
PM7_Electron_Affinity_ev	5.11
PM7_Ionization_Energy_ev	14.953
PM7_Energy_Gap_ev	9.843
PM7_Global_Hardness_ev	4.9215
PM7_Global_Softness_ev	0.203190084323885
PM7_Chemical_Potential_ev	-10.0315
PM7_Electronigativity_ev	10.0315
PM7_Back_Donation_Energy_ev	-1.230375
PM7_Electrophilicity_ev	10.223609900436859
OPENEYE_Name	[(3~{S})-2,5-dioxopyrrolidin-3-yl]ammonium
SMILES	C1(=O)CC(C(=O)N1)[NH3+]
Canonical_SMILES	O=C1C[C@@H](C(=O)N1)[NH3+]
InChI	1/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)/p+1/fC4H7N2O2/h5-6H/q+1
InChI_3D	1S/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)/p+1/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,6,5,7,8/F:m/rA:15cCCCCNN+OOHHHHHHH/rB:;s1;s2s3;s1s2;s4;d1;d2;s3;s3;s4;s5;s6;s6;s6;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;1.9793,-.2095,0;-1.2577,1.2604,0;2.2648,1.2595,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;.5,2.0426,0;2.0841,.2794,0;1.8746,-.6984,0;2.4682,-.3142,0;
Duplicates	DB03487_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03487_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03487_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03487_p7.sdf