CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189148 (103400)

Formula C₂H₃N₆O

MW 127.09

InChIKey UJHHFLBXMUKRDH-ZZOWFUDINA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 12

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.43

logP 0.5146

PSA 101.15

MR 26.3151

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 387.29335

PM7_Total_Energy_ev -1682.32397

PM7_Electronic_Energy_ev -6908.80382

PM7_Dipole_Debye 5.984

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.823

PM7_LUMO_Energy_ev -9.108

PM7_COSMO_Area_square_ang 143.75

PM7_COSMO_Volue_cubic_ang 131.71

PM7_Electron_Affinity_ev 9.108

PM7_Ionization_Energy_ev 13.823

PM7_Energy_Gap_ev 4.715

PM7_Global_Hardness_ev 2.3575

PM7_Global_Softness_ev 0.4241781548250265

PM7_Chemical_Potential_ev -11.4655

PM7_Electronigativity_ev 11.4655

PM7_Back_Donation_Energy_ev -0.589375

PM7_Electrophilicity_ev 27.88074024390244

OPENEYE_Name (4-amino-1,2,5-oxadiazol-3-yl)imino-imino-ammonium

SMILES c1(c(non1)N)N=[N+]=N

Canonical_SMILES Nc1nonc1N=[N]=N

InChI 1/C2H3N6O/c3-1-2(5-8-4)7-9-6-1/h4H,(H2,3,6)/q+1/f/h3H2

InChI_3D 1S/C2H3N6O/c3-1-2(5-8-4)7-9-6-1/h4H,(H2,3,6)

AuxInfo 1/1/N:2,1,8,5,6,4,3,7,9/F:m/CRV:8+1/rA:12nCCNNNNN+NOHHH/rB:s1;d1;d2;;s1;d5d6;s2;s3s4;s5;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.2222,-2.6364,0;-.5888,-.8082,0;-.1833,-1.7223,0;1.5883,-.8097,0;.5008,1.5426,0;.7194,-2.6893,0;2.0856,-.7581,0;1.3844,-1.2663,0;

Duplicates ChEBI189148

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189148.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189148.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189148.sdf

Formula	C₂H₃N₆O
MW	127.09
InChIKey	UJHHFLBXMUKRDH-ZZOWFUDINA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	12
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.43
logP	0.5146
PSA	101.15
MR	26.3151
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	387.29335
PM7_Total_Energy_ev	-1682.32397
PM7_Electronic_Energy_ev	-6908.80382
PM7_Dipole_Debye	5.984
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.823
PM7_LUMO_Energy_ev	-9.108
PM7_COSMO_Area_square_ang	143.75
PM7_COSMO_Volue_cubic_ang	131.71
PM7_Electron_Affinity_ev	9.108
PM7_Ionization_Energy_ev	13.823
PM7_Energy_Gap_ev	4.715
PM7_Global_Hardness_ev	2.3575
PM7_Global_Softness_ev	0.4241781548250265
PM7_Chemical_Potential_ev	-11.4655
PM7_Electronigativity_ev	11.4655
PM7_Back_Donation_Energy_ev	-0.589375
PM7_Electrophilicity_ev	27.88074024390244
OPENEYE_Name	(4-amino-1,2,5-oxadiazol-3-yl)imino-imino-ammonium
SMILES	c1(c(non1)N)N=[N+]=N
Canonical_SMILES	Nc1nonc1N=[N]=N
InChI	1/C2H3N6O/c3-1-2(5-8-4)7-9-6-1/h4H,(H2,3,6)/q+1/f/h3H2
InChI_3D	1S/C2H3N6O/c3-1-2(5-8-4)7-9-6-1/h4H,(H2,3,6)
AuxInfo	1/1/N:2,1,8,5,6,4,3,7,9/F:m/CRV:8+1/rA:12nCCNNNNN+NOHHH/rB:s1;d1;d2;;s1;d5d6;s2;s3s4;s5;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.2222,-2.6364,0;-.5888,-.8082,0;-.1833,-1.7223,0;1.5883,-.8097,0;.5008,1.5426,0;.7194,-2.6893,0;2.0856,-.7581,0;1.3844,-1.2663,0;
Duplicates	ChEBI189148
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189148.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189148.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189148.sdf