CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28363_t1 (8178)

Formula C₅H₉N₅O

MW 155.16

InChIKey XRVCXZWINJOORX-FFXWLPKNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.02

logP -0.1669

PSA 96.69

MR 41.1698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.90421

PM7_Total_Energy_ev -1961.85721

PM7_Electronic_Energy_ev -9866.88966

PM7_Dipole_Debye 6.38029

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.397

PM7_LUMO_Energy_ev -0.071

PM7_COSMO_Area_square_ang 183.01

PM7_COSMO_Volue_cubic_ang 174.53

PM7_Electron_Affinity_ev 0.071

PM7_Ionization_Energy_ev 9.397

PM7_Energy_Gap_ev 9.326

PM7_Global_Hardness_ev 4.663

PM7_Global_Softness_ev 0.2144542140253056

PM7_Chemical_Potential_ev -4.734

PM7_Electronigativity_ev 4.734

PM7_Back_Donation_Energy_ev -1.16575

PM7_Electrophilicity_ev 2.4030405318464507

OPENEYE_Name 6-amino-4-(ethylamino)-1~{H}-1,3,5-triazin-2-one

SMILES c1(nc(nc(=O)[nH]1)NCC)N

Canonical_SMILES CCNc1nc(N)[nH]c(=O)n1

InChI 1/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11)/f/h7,9H,6H2

InChI_3D 1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11)

AuxInfo 1/1/N:4,5,1,2,3,9,10,6,7,8,11/F:m/rA:20nCCCCCNNNNNOHHHHHHHHH/rB:;;;s4;d1s2;s1s3;d2s3;s1;s2s5;d3;s4;s4;s4;s5;s5;s7;s9;s9;s10;/rC:;.8675,-1.5027,0;1.735,0,0;2.5996,-3.5027,0;1.7335,-3.0027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;2.8496,-3.0697,0;2.3496,-3.9357,0;3.0326,-3.7527,0;1.4835,-3.4357,0;1.9835,-2.5697,0;.8675,1.0077,0;-1.2998,.2462,0;-.869,.9974,0;.4345,-2.7527,0;

Duplicates ChEBI28363_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28363_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28363_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28363_t1.sdf

Formula	C₅H₉N₅O
MW	155.16
InChIKey	XRVCXZWINJOORX-FFXWLPKNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.02
logP	-0.1669
PSA	96.69
MR	41.1698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.90421
PM7_Total_Energy_ev	-1961.85721
PM7_Electronic_Energy_ev	-9866.88966
PM7_Dipole_Debye	6.38029
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.397
PM7_LUMO_Energy_ev	-0.071
PM7_COSMO_Area_square_ang	183.01
PM7_COSMO_Volue_cubic_ang	174.53
PM7_Electron_Affinity_ev	0.071
PM7_Ionization_Energy_ev	9.397
PM7_Energy_Gap_ev	9.326
PM7_Global_Hardness_ev	4.663
PM7_Global_Softness_ev	0.2144542140253056
PM7_Chemical_Potential_ev	-4.734
PM7_Electronigativity_ev	4.734
PM7_Back_Donation_Energy_ev	-1.16575
PM7_Electrophilicity_ev	2.4030405318464507
OPENEYE_Name	6-amino-4-(ethylamino)-1~{H}-1,3,5-triazin-2-one
SMILES	c1(nc(nc(=O)[nH]1)NCC)N
Canonical_SMILES	CCNc1nc(N)[nH]c(=O)n1
InChI	1/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11)/f/h7,9H,6H2
InChI_3D	1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11)
AuxInfo	1/1/N:4,5,1,2,3,9,10,6,7,8,11/F:m/rA:20nCCCCCNNNNNOHHHHHHHHH/rB:;;;s4;d1s2;s1s3;d2s3;s1;s2s5;d3;s4;s4;s4;s5;s5;s7;s9;s9;s10;/rC:;.8675,-1.5027,0;1.735,0,0;2.5996,-3.5027,0;1.7335,-3.0027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;2.8496,-3.0697,0;2.3496,-3.9357,0;3.0326,-3.7527,0;1.4835,-3.4357,0;1.9835,-2.5697,0;.8675,1.0077,0;-1.2998,.2462,0;-.869,.9974,0;.4345,-2.7527,0;
Duplicates	ChEBI28363_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28363_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28363_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28363_t1.sdf