CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177591_p0_t0 (93851)

Formula C₅H₈N₃O₄

MW 174.14

InChIKey AGNGYMCLFWQVGX-GKMDKWBONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

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 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.78

logP 0.05156

PSA 140.36

MR 35.204

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.63954

PM7_Total_Energy_ev -2452.2757

PM7_Electronic_Energy_ev -11693.70856

PM7_Dipole_Debye 9.27125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.563

PM7_LUMO_Energy_ev -6.159

PM7_COSMO_Area_square_ang 198.66

PM7_COSMO_Volue_cubic_ang 197.41

PM7_Electron_Affinity_ev 6.159

PM7_Ionization_Energy_ev 13.563

PM7_Energy_Gap_ev 7.404

PM7_Global_Hardness_ev 3.702

PM7_Global_Softness_ev 0.2701242571582928

PM7_Chemical_Potential_ev -9.861

PM7_Electronigativity_ev 9.861

PM7_Back_Donation_Energy_ev -0.9255

PM7_Electrophilicity_ev 13.13334967585089

OPENEYE_Name (~{E})-2-[(2~{S})-2-amino-2-carboxy-ethoxy]-2-hydroxy-ethenediazonium

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

Canonical_SMILES N[C@H](C(=O)O)CO/C(=C/[N]#N)/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/h9-10H/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)/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:1,4,5,2,3,8,6,7,10,11,9,12/CRV:8+1,9-1/rA:20cCCCCCNN+NOOOOHHHHHHHH/rB:w1;;;s3s4;;s1t6;s5;d3;s2;s3;s2s4;s1;s4;s4;s5;s8;s8;s10;s11;/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;-2.75,-3.8971,0;-3.5,-3.4641,0;.5,-1.7321,0;-4.6651,-2.3481,0;

Duplicates ChEBI177591_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177591_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177591_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177591_p0_t0.sdf

Formula	C₅H₈N₃O₄
MW	174.14
InChIKey	AGNGYMCLFWQVGX-GKMDKWBONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
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	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.78
logP	0.05156
PSA	140.36
MR	35.204
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.63954
PM7_Total_Energy_ev	-2452.2757
PM7_Electronic_Energy_ev	-11693.70856
PM7_Dipole_Debye	9.27125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.563
PM7_LUMO_Energy_ev	-6.159
PM7_COSMO_Area_square_ang	198.66
PM7_COSMO_Volue_cubic_ang	197.41
PM7_Electron_Affinity_ev	6.159
PM7_Ionization_Energy_ev	13.563
PM7_Energy_Gap_ev	7.404
PM7_Global_Hardness_ev	3.702
PM7_Global_Softness_ev	0.2701242571582928
PM7_Chemical_Potential_ev	-9.861
PM7_Electronigativity_ev	9.861
PM7_Back_Donation_Energy_ev	-0.9255
PM7_Electrophilicity_ev	13.13334967585089
OPENEYE_Name	(~{E})-2-[(2~{S})-2-amino-2-carboxy-ethoxy]-2-hydroxy-ethenediazonium
SMILES	C(=C(O)OCC(C(=O)O)N)[N+]#N
Canonical_SMILES	N[C@H](C(=O)O)CO/C(=C/[N]#N)/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/h9-10H/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)/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:1,4,5,2,3,8,6,7,10,11,9,12/CRV:8+1,9-1/rA:20cCCCCCNN+NOOOOHHHHHHHH/rB:w1;;;s3s4;;s1t6;s5;d3;s2;s3;s2s4;s1;s4;s4;s5;s8;s8;s10;s11;/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;-2.75,-3.8971,0;-3.5,-3.4641,0;.5,-1.7321,0;-4.6651,-2.3481,0;
Duplicates	ChEBI177591_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177591_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177591_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177591_p0_t0.sdf