CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177591_p7_t0 (93853)

Formula C₅H₈N₃O₄

MW 174.14

InChIKey AGNGYMCLFWQVGX-UWRQIPGLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.06

logP -1.36554

PSA 141.98

MR 36.4617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.96405

PM7_Total_Energy_ev -2451.60541

PM7_Electronic_Energy_ev -12273.18677

PM7_Dipole_Debye 8.33196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.385

PM7_LUMO_Energy_ev -5.705

PM7_COSMO_Area_square_ang 185.21

PM7_COSMO_Volue_cubic_ang 191.32

PM7_Electron_Affinity_ev 5.705

PM7_Ionization_Energy_ev 13.385

PM7_Energy_Gap_ev 7.68

PM7_Global_Hardness_ev 3.84

PM7_Global_Softness_ev 0.2604166666666667

PM7_Chemical_Potential_ev -9.545

PM7_Electronigativity_ev 9.545

PM7_Back_Donation_Energy_ev -0.96

PM7_Electrophilicity_ev 11.862893880208333

OPENEYE_Name (2~{S})-2-azaniumyl-3-[(~{E})-2-diazonio-1-hydroxy-vinyloxy]propanoate

SMILES C(=C(O)OCC(C(=O)[O-])[NH3+])[N+]#N

Canonical_SMILES O/C(=C[N]#N)/OC[C@H]([NH3+])C(=O)O

InChI 1/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3H,2,6H2,(H-,9,10,11)/p+1/fC5H8N3O4/h6,9H/q+1

InChI_3D 1S/C5H8N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3,9H,2,6H2,(H,10,11)/p+1/b4-1+/t3-/m0/s1

AuxInfo 1/2/N:1,4,5,2,3,8,6,7,10,9,11,12/E:(10,11)/F:m/E:m/CRV:8+1,11-1/rA:20cCCCCCNN+N+OOO-OHHHHHHHH/rB:w1;;;s3s4;;s1t6;s5;d3;s2;s3;s2s4;s1;s4;s4;s5;s8;s8;s10;s8;/rC:;-.5,-.866,0;-3.366,-2.0981,0;-2,-1.7321,0;-2.5,-2.5981,0;-1,1.7321,0;-.5,.866,0;-3,-3.4641,0;-3.366,-1.0981,0;0,-1.7321,0;-4.2321,-2.5981,0;-1.5,-.866,0;.5,0,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.067,-2.8481,0;-2.567,-3.7141,0;-3.433,-3.2141,0;.5,-1.7321,0;-3.25,-3.8971,0;

Duplicates ChEBI177591_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177591_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177591_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177591_p7_t0.sdf

Formula	C₅H₈N₃O₄
MW	174.14
InChIKey	AGNGYMCLFWQVGX-UWRQIPGLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.06
logP	-1.36554
PSA	141.98
MR	36.4617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.96405
PM7_Total_Energy_ev	-2451.60541
PM7_Electronic_Energy_ev	-12273.18677
PM7_Dipole_Debye	8.33196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.385
PM7_LUMO_Energy_ev	-5.705
PM7_COSMO_Area_square_ang	185.21
PM7_COSMO_Volue_cubic_ang	191.32
PM7_Electron_Affinity_ev	5.705
PM7_Ionization_Energy_ev	13.385
PM7_Energy_Gap_ev	7.68
PM7_Global_Hardness_ev	3.84
PM7_Global_Softness_ev	0.2604166666666667
PM7_Chemical_Potential_ev	-9.545
PM7_Electronigativity_ev	9.545
PM7_Back_Donation_Energy_ev	-0.96
PM7_Electrophilicity_ev	11.862893880208333
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[(~{E})-2-diazonio-1-hydroxy-vinyloxy]propanoate
SMILES	C(=C(O)OCC(C(=O)[O-])[NH3+])[N+]#N
Canonical_SMILES	O/C(=C[N]#N)/OC[C@H]([NH3+])C(=O)O
InChI	1/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3H,2,6H2,(H-,9,10,11)/p+1/fC5H8N3O4/h6,9H/q+1
InChI_3D	1S/C5H8N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3,9H,2,6H2,(H,10,11)/p+1/b4-1+/t3-/m0/s1
AuxInfo	1/2/N:1,4,5,2,3,8,6,7,10,9,11,12/E:(10,11)/F:m/E:m/CRV:8+1,11-1/rA:20cCCCCCNN+N+OOO-OHHHHHHHH/rB:w1;;;s3s4;;s1t6;s5;d3;s2;s3;s2s4;s1;s4;s4;s5;s8;s8;s10;s8;/rC:;-.5,-.866,0;-3.366,-2.0981,0;-2,-1.7321,0;-2.5,-2.5981,0;-1,1.7321,0;-.5,.866,0;-3,-3.4641,0;-3.366,-1.0981,0;0,-1.7321,0;-4.2321,-2.5981,0;-1.5,-.866,0;.5,0,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.067,-2.8481,0;-2.567,-3.7141,0;-3.433,-3.2141,0;.5,-1.7321,0;-3.25,-3.8971,0;
Duplicates	ChEBI177591_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177591_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177591_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177591_p7_t0.sdf