CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188984_m3_t0 (103262)

Formula C₅H₇N₃O₄

MW 173.13

InChIKey FKMOQUQNBOAPOT-LLOBJKAUNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.66

logP 0.1546

PSA 105.72

MR 39.9898

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.83861

PM7_Total_Energy_ev -2444.13072

PM7_Electronic_Energy_ev -11939.70972

PM7_Dipole_Debye 11.35924

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.045

PM7_LUMO_Energy_ev 7.799

PM7_COSMO_Area_square_ang 184.64

PM7_COSMO_Volue_cubic_ang 187.91

PM7_Electron_Affinity_ev -7.799

PM7_Ionization_Energy_ev -0.045

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev 3.922

PM7_Electronigativity_ev -3.922

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 1.9837611555326282

OPENEYE_Name (2~{S})-1-[(~{Z})-oxido(oxidoimino)ammonio]pyrrolidine-2-carboxylate

SMILES C(=O)(C1CCCN1[N+](=N[O-])[O-])[O-]

Canonical_SMILES O/N=[N](/N1CCC[C@H]1C(=O)O)O

InChI 1/C5H9N3O4/c9-5(10)4-2-1-3-7(4)8(12)6-11/h4,11H,1-3H2,(H,9,10)/p-2/fC5H7N3O4/h11h/q-2

InChI_3D 1S/C5H10N3O4/c9-5(10)4-2-1-3-7(4)8(12)6-11/h4,11H,1-3H2,(H,6,12)(H,9,10)/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9,12,10,11/E:(9,10)/F:m/E:m/CRV:8.5/rA:19cCCCCCNNN+O-O-O-OHHHHHHH/rB:;s2;s2;s1s3;;s4s5;w6s7;s1;s6;s8;d1;s2;s2;s3;s3;s4;s4;s5;/rC:2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3645,3.0439,0;.5008,1.5426,0;.4993,2.5426,0;3.7208,.8236,0;1.363,4.0439,0;-.3675,3.0413,0;3.0136,-.7575,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;

Duplicates ChEBI188984_m3_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188984_m3_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188984_m3_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188984_m3_t0.sdf

Formula	C₅H₇N₃O₄
MW	173.13
InChIKey	FKMOQUQNBOAPOT-LLOBJKAUNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.66
logP	0.1546
PSA	105.72
MR	39.9898
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.83861
PM7_Total_Energy_ev	-2444.13072
PM7_Electronic_Energy_ev	-11939.70972
PM7_Dipole_Debye	11.35924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.045
PM7_LUMO_Energy_ev	7.799
PM7_COSMO_Area_square_ang	184.64
PM7_COSMO_Volue_cubic_ang	187.91
PM7_Electron_Affinity_ev	-7.799
PM7_Ionization_Energy_ev	-0.045
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	3.922
PM7_Electronigativity_ev	-3.922
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	1.9837611555326282
OPENEYE_Name	(2~{S})-1-[(~{Z})-oxido(oxidoimino)ammonio]pyrrolidine-2-carboxylate
SMILES	C(=O)(C1CCCN1[N+](=N[O-])[O-])[O-]
Canonical_SMILES	O/N=[N](/N1CCC[C@H]1C(=O)O)O
InChI	1/C5H9N3O4/c9-5(10)4-2-1-3-7(4)8(12)6-11/h4,11H,1-3H2,(H,9,10)/p-2/fC5H7N3O4/h11h/q-2
InChI_3D	1S/C5H10N3O4/c9-5(10)4-2-1-3-7(4)8(12)6-11/h4,11H,1-3H2,(H,6,12)(H,9,10)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9,12,10,11/E:(9,10)/F:m/E:m/CRV:8.5/rA:19cCCCCCNNN+O-O-O-OHHHHHHH/rB:;s2;s2;s1s3;;s4s5;w6s7;s1;s6;s8;d1;s2;s2;s3;s3;s4;s4;s5;/rC:2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3645,3.0439,0;.5008,1.5426,0;.4993,2.5426,0;3.7208,.8236,0;1.363,4.0439,0;-.3675,3.0413,0;3.0136,-.7575,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;
Duplicates	ChEBI188984_m3_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188984_m3_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188984_m3_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188984_m3_t0.sdf