CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00260_p7 (212)

Formula C₃H₇N₂O₂

MW 103.1

InChIKey DYDCUQKUCUHJBH-WIUGTEDNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.5

logP -2.0129

PSA 65.97

MR 26.3878

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.29054

PM7_Total_Energy_ev -1417.19339

PM7_Electronic_Energy_ev -5763.69519

PM7_Dipole_Debye 8.35629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.906

PM7_LUMO_Energy_ev -4.824

PM7_COSMO_Area_square_ang 126.72

PM7_COSMO_Volue_cubic_ang 115.4

PM7_Electron_Affinity_ev 4.824

PM7_Ionization_Energy_ev 13.906

PM7_Energy_Gap_ev 9.082

PM7_Global_Hardness_ev 4.541

PM7_Global_Softness_ev 0.22021581149526537

PM7_Chemical_Potential_ev -9.365

PM7_Electronigativity_ev 9.365

PM7_Back_Donation_Energy_ev -1.13525

PM7_Electrophilicity_ev 9.656818432063423

OPENEYE_Name [(4~{R})-3-oxoisoxazolidin-4-yl]ammonium

SMILES C1(=O)C(CON1)[NH3+]

Canonical_SMILES C1ONC(=O)[C@@H]1[NH3+]

InChI 1/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/p+1/fC3H7N2O2/h4-5H/q+1

InChI_3D 1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/p+1/t2-/m1/s1

AuxInfo 1/1/N:2,3,1,5,4,6,7/F:m/rA:14cCCCNN+OOHHHHHHH/rB:;s1s2;s1;s3;d1;s2s4;s2;s2;s3;s4;s5;s5;s5;/rC:1.0015,0,0;-.3065,.9518,0;;1.3133,.9518,0;.1814,-1.7406,0;1.5883,-.8097,0;.5008,1.5426,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;1.789,1.1056,0;.6787,-1.6887,0;.2332,-2.2379,0;-.3159,-1.7924,0;

Duplicates DB00260_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00260_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00260_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00260_p7.sdf

Formula	C₃H₇N₂O₂
MW	103.1
InChIKey	DYDCUQKUCUHJBH-WIUGTEDNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.5
logP	-2.0129
PSA	65.97
MR	26.3878
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.29054
PM7_Total_Energy_ev	-1417.19339
PM7_Electronic_Energy_ev	-5763.69519
PM7_Dipole_Debye	8.35629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.906
PM7_LUMO_Energy_ev	-4.824
PM7_COSMO_Area_square_ang	126.72
PM7_COSMO_Volue_cubic_ang	115.4
PM7_Electron_Affinity_ev	4.824
PM7_Ionization_Energy_ev	13.906
PM7_Energy_Gap_ev	9.082
PM7_Global_Hardness_ev	4.541
PM7_Global_Softness_ev	0.22021581149526537
PM7_Chemical_Potential_ev	-9.365
PM7_Electronigativity_ev	9.365
PM7_Back_Donation_Energy_ev	-1.13525
PM7_Electrophilicity_ev	9.656818432063423
OPENEYE_Name	[(4~{R})-3-oxoisoxazolidin-4-yl]ammonium
SMILES	C1(=O)C(CON1)[NH3+]
Canonical_SMILES	C1ONC(=O)[C@@H]1[NH3+]
InChI	1/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/p+1/fC3H7N2O2/h4-5H/q+1
InChI_3D	1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/p+1/t2-/m1/s1
AuxInfo	1/1/N:2,3,1,5,4,6,7/F:m/rA:14cCCCNN+OOHHHHHHH/rB:;s1s2;s1;s3;d1;s2s4;s2;s2;s3;s4;s5;s5;s5;/rC:1.0015,0,0;-.3065,.9518,0;;1.3133,.9518,0;.1814,-1.7406,0;1.5883,-.8097,0;.5008,1.5426,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;1.789,1.1056,0;.6787,-1.6887,0;.2332,-2.2379,0;-.3159,-1.7924,0;
Duplicates	DB00260_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00260_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00260_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00260_p7.sdf