CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188984_m3_t1 (103263)

Formula C₅H₈N₃O₄

MW 174.14

InChIKey FKMOQUQNBOAPOT-RSEJWOEENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.39

logP 0.2632

PSA 101.88

MR 41.5703

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.07326

PM7_Total_Energy_ev -2459.37419

PM7_Electronic_Energy_ev -12439.87138

PM7_Dipole_Debye 9.15579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.739

PM7_LUMO_Energy_ev 2.809

PM7_COSMO_Area_square_ang 182.57

PM7_COSMO_Volue_cubic_ang 188.72

PM7_Electron_Affinity_ev -2.809

PM7_Ionization_Energy_ev 4.739

PM7_Energy_Gap_ev 7.548

PM7_Global_Hardness_ev 3.774

PM7_Global_Softness_ev 0.2649708532061473

PM7_Chemical_Potential_ev -0.965

PM7_Electronigativity_ev 0.965

PM7_Back_Donation_Energy_ev -0.9435

PM7_Electrophilicity_ev 0.12337374138844727

OPENEYE_Name (2~{S})-1-[hydroxyimino(oxo)-$l^{5}-azanyl]pyrrolidine-2-carboxylate

SMILES C(=O)(C1CCCN1N(=NO)=O)[O-]

Canonical_SMILES O/N=N(O)/N1CCC[C@H]1C(=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-1/b8-6-/fC5H8N3O4/q-1

InChI_3D 1S/C5H9N3O4/c9-5(10)4-2-1-3-7(4)8(12)6-11/h4,11H,1-3H2,(H,9,10)/b8-6-/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:20cCCCCCNNNO-OOOHHHHHHHH/rB:;s2;s2;s1s3;;s4s5;d6s7;s1;s6;d8;d1;s2;s2;s3;s3;s4;s4;s5;s10;/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;1.7956,4.2946,0;

Duplicates ChEBI188984_m3_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188984_m3_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188984_m3_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188984_m3_t1.sdf

Formula	C₅H₈N₃O₄
MW	174.14
InChIKey	FKMOQUQNBOAPOT-RSEJWOEENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.39
logP	0.2632
PSA	101.88
MR	41.5703
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.07326
PM7_Total_Energy_ev	-2459.37419
PM7_Electronic_Energy_ev	-12439.87138
PM7_Dipole_Debye	9.15579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.739
PM7_LUMO_Energy_ev	2.809
PM7_COSMO_Area_square_ang	182.57
PM7_COSMO_Volue_cubic_ang	188.72
PM7_Electron_Affinity_ev	-2.809
PM7_Ionization_Energy_ev	4.739
PM7_Energy_Gap_ev	7.548
PM7_Global_Hardness_ev	3.774
PM7_Global_Softness_ev	0.2649708532061473
PM7_Chemical_Potential_ev	-0.965
PM7_Electronigativity_ev	0.965
PM7_Back_Donation_Energy_ev	-0.9435
PM7_Electrophilicity_ev	0.12337374138844727
OPENEYE_Name	(2~{S})-1-[hydroxyimino(oxo)-$l^{5}-azanyl]pyrrolidine-2-carboxylate
SMILES	C(=O)(C1CCCN1N(=NO)=O)[O-]
Canonical_SMILES	O/N=N(O)/N1CCC[C@H]1C(=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-1/b8-6-/fC5H8N3O4/q-1
InChI_3D	1S/C5H9N3O4/c9-5(10)4-2-1-3-7(4)8(12)6-11/h4,11H,1-3H2,(H,9,10)/b8-6-/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:20cCCCCCNNNO-OOOHHHHHHHH/rB:;s2;s2;s1s3;;s4s5;d6s7;s1;s6;d8;d1;s2;s2;s3;s3;s4;s4;s5;s10;/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;1.7956,4.2946,0;
Duplicates	ChEBI188984_m3_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188984_m3_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188984_m3_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188984_m3_t1.sdf