CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177591_p0_t1 (93852)

Formula C₅H₈N₃O₄

MW 174.14

InChIKey YXEASJLRXGZRHS-NFOCJDOXNA-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 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.03

logP -2.19584

PSA 138.82

MR 35.5639

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.27068

PM7_Total_Energy_ev -2452.20237

PM7_Electronic_Energy_ev -12463.82147

PM7_Dipole_Debye 5.90676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.597

PM7_LUMO_Energy_ev -5.576

PM7_COSMO_Area_square_ang 182.51

PM7_COSMO_Volue_cubic_ang 187.36

PM7_Electron_Affinity_ev 5.576

PM7_Ionization_Energy_ev 13.597

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -9.5865

PM7_Electronigativity_ev 9.5865

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 11.457546721107095

OPENEYE_Name (2~{S})-2-azaniumyl-3-(2-diazonioacetyl)oxy-propanoate

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

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

InChI 1/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h3H,1-2,6H2/p+1/fC5H8N3O4/h6H/q+1

InChI_3D 1S/C5H8N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h3H,1-2,6H2,(H,10,11)/p+1/t3-/m0/s1

AuxInfo 1/1/N:3,4,5,2,1,8,6,7,11,9,10,12/E:(10,11)/F:m/E:m/CRV:8+1,10-1/rA:20cCCCCCNN+N+O-OOOHHHHHHHH/rB:;s2;;s1s4;;s3t6;s5;s1;d1;d2;s2s4;s3;s3;s4;s4;s5;s8;s8;s8;/rC:;2.0981,-1.366,0;2.9641,-1.866,0;.366,-1.366,0;-.5,-.866,0;4.6962,-2.866,0;3.8301,-2.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;2.0981,-.366,0;1.2321,-1.866,0;3.2141,-1.433,0;2.7141,-2.299,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI177591_p0_t1;ChEBI177591_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177591_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177591_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177591_p0_t1.sdf

Formula	C₅H₈N₃O₄
MW	174.14
InChIKey	YXEASJLRXGZRHS-NFOCJDOXNA-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	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.03
logP	-2.19584
PSA	138.82
MR	35.5639
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.27068
PM7_Total_Energy_ev	-2452.20237
PM7_Electronic_Energy_ev	-12463.82147
PM7_Dipole_Debye	5.90676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.597
PM7_LUMO_Energy_ev	-5.576
PM7_COSMO_Area_square_ang	182.51
PM7_COSMO_Volue_cubic_ang	187.36
PM7_Electron_Affinity_ev	5.576
PM7_Ionization_Energy_ev	13.597
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-9.5865
PM7_Electronigativity_ev	9.5865
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	11.457546721107095
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(2-diazonioacetyl)oxy-propanoate
SMILES	C(=O)(C(COC(=O)C[N+]#N)[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])COC(=O)C[N]#N
InChI	1/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h3H,1-2,6H2/p+1/fC5H8N3O4/h6H/q+1
InChI_3D	1S/C5H8N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h3H,1-2,6H2,(H,10,11)/p+1/t3-/m0/s1
AuxInfo	1/1/N:3,4,5,2,1,8,6,7,11,9,10,12/E:(10,11)/F:m/E:m/CRV:8+1,10-1/rA:20cCCCCCNN+N+O-OOOHHHHHHHH/rB:;s2;;s1s4;;s3t6;s5;s1;d1;d2;s2s4;s3;s3;s4;s4;s5;s8;s8;s8;/rC:;2.0981,-1.366,0;2.9641,-1.866,0;.366,-1.366,0;-.5,-.866,0;4.6962,-2.866,0;3.8301,-2.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;2.0981,-.366,0;1.2321,-1.866,0;3.2141,-1.433,0;2.7141,-2.299,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI177591_p0_t1;ChEBI177591_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177591_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177591_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177591_p0_t1.sdf