CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19074_t1 (7081)

Formula C₃H₅N₄O₂

MW 129.1

InChIKey BBKITNQUCNTOHU-INSLCACMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP -0.9457

PSA 85.27

MR 44.3217

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 228.38858

PM7_Total_Energy_ev -1759.3322

PM7_Electronic_Energy_ev -7654.63884

PM7_Dipole_Debye 7.99603

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -15.546

PM7_LUMO_Energy_ev -6.762

PM7_COSMO_Area_square_ang 141.59

PM7_COSMO_Volue_cubic_ang 132.77

PM7_Electron_Affinity_ev 6.762

PM7_Ionization_Energy_ev 15.546

PM7_Energy_Gap_ev 8.784

PM7_Global_Hardness_ev 4.392

PM7_Global_Softness_ev 0.22768670309653916

PM7_Chemical_Potential_ev -11.154

PM7_Electronigativity_ev 11.154

PM7_Back_Donation_Energy_ev -1.098

PM7_Electrophilicity_ev 14.163446721311475

OPENEYE_Name 1-nitro-2~{H}-1,3,5-triazin-3-ium

SMILES C1=[NH+]CN(C=N1)N(=O)=O

Canonical_SMILES O=N(=O)N1C[NH]=CN=C1

InChI 1/C3H4N4O2/c8-7(9)6-2-4-1-5-3-6/h1-2H,3H2/p+1/fC3H5N4O2/h5H/q+1

InChI_3D 1S/C3H5N4O2/c8-7(9)6-2-4-1-5-3-6/h1-2,5H,3H2

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,9/E:(8,9)/F:m/E:m/CRV:7.5/rA:14nCCCN+NNNOOHHHHH/rB:;;d1s3;s1d2;s2s3;s6;d7;d7;s1;s2;s3;s3;s4;/rC:;.8675,-1.5027,0;1.735,0,0;.8675,.5077,0;0,-1.0052,0;1.735,-1.0052,0;2.6003,-1.5065,0;3.467,-1.0077,0;2.5988,-2.5065,0;-.4337,.2487,0;.8675,-2.0027,0;1.9079,.4692,0;2.2272,-.0878,0;.8675,1.0077,0;

Duplicates ChEBI19074_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19074_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19074_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19074_t1.sdf

Formula	C₃H₅N₄O₂
MW	129.1
InChIKey	BBKITNQUCNTOHU-INSLCACMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	-0.9457
PSA	85.27
MR	44.3217
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	228.38858
PM7_Total_Energy_ev	-1759.3322
PM7_Electronic_Energy_ev	-7654.63884
PM7_Dipole_Debye	7.99603
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-15.546
PM7_LUMO_Energy_ev	-6.762
PM7_COSMO_Area_square_ang	141.59
PM7_COSMO_Volue_cubic_ang	132.77
PM7_Electron_Affinity_ev	6.762
PM7_Ionization_Energy_ev	15.546
PM7_Energy_Gap_ev	8.784
PM7_Global_Hardness_ev	4.392
PM7_Global_Softness_ev	0.22768670309653916
PM7_Chemical_Potential_ev	-11.154
PM7_Electronigativity_ev	11.154
PM7_Back_Donation_Energy_ev	-1.098
PM7_Electrophilicity_ev	14.163446721311475
OPENEYE_Name	1-nitro-2~{H}-1,3,5-triazin-3-ium
SMILES	C1=[NH+]CN(C=N1)N(=O)=O
Canonical_SMILES	O=N(=O)N1C[NH]=CN=C1
InChI	1/C3H4N4O2/c8-7(9)6-2-4-1-5-3-6/h1-2H,3H2/p+1/fC3H5N4O2/h5H/q+1
InChI_3D	1S/C3H5N4O2/c8-7(9)6-2-4-1-5-3-6/h1-2,5H,3H2
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,9/E:(8,9)/F:m/E:m/CRV:7.5/rA:14nCCCN+NNNOOHHHHH/rB:;;d1s3;s1d2;s2s3;s6;d7;d7;s1;s2;s3;s3;s4;/rC:;.8675,-1.5027,0;1.735,0,0;.8675,.5077,0;0,-1.0052,0;1.735,-1.0052,0;2.6003,-1.5065,0;3.467,-1.0077,0;2.5988,-2.5065,0;-.4337,.2487,0;.8675,-2.0027,0;1.9079,.4692,0;2.2272,-.0878,0;.8675,1.0077,0;
Duplicates	ChEBI19074_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19074_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19074_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19074_t1.sdf