CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34869_t1 (11310)

Formula C₆H₉N₅O

MW 167.17

InChIKey YWSPFJMRXWALBW-CVDRAIGGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

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 -0.86

logP -0.0244

PSA 96.69

MR 43.8628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.30584

PM7_Total_Energy_ev -2083.58791

PM7_Electronic_Energy_ev -10908.93555

PM7_Dipole_Debye 6.89285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev -0.184

PM7_COSMO_Area_square_ang 194.46

PM7_COSMO_Volue_cubic_ang 189.7

PM7_Electron_Affinity_ev 0.184

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 9.324

PM7_Global_Hardness_ev 4.662

PM7_Global_Softness_ev 0.2145002145002145

PM7_Chemical_Potential_ev -4.846

PM7_Electronigativity_ev 4.846

PM7_Back_Donation_Energy_ev -1.1655

PM7_Electrophilicity_ev 2.5186310596310597

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

SMILES c1(nc(nc(=O)[nH]1)NC2CC2)N

Canonical_SMILES Nc1nc(NC2CC2)nc(=O)[nH]1

InChI 1/C6H9N5O/c7-4-9-5(8-3-1-2-3)11-6(12)10-4/h3H,1-2H2,(H4,7,8,9,10,11,12)/f/h8,10H,7H2

InChI_3D 1S/C6H9N5O/c7-4-9-5(8-3-1-2-3)11-6(12)10-4/h3H,1-2H2,(H4,7,8,9,10,11,12)

AuxInfo 1/1/N:4,5,6,1,2,3,10,11,7,8,9,12/E:(1,2)/F:m/E:m/rA:21nCCCCCCNNNNNOHHHHHHHHH/rB:;;;s4;s4s5;d1s2;s1s3;d2s3;s1;s2s6;d3;s4;s4;s5;s5;s6;s8;s10;s10;s11;/rC:;.8675,-1.5027,0;1.735,0,0;1.3915,-3.9444,0;2.3764,-3.7711,0;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;1.3915,-4.4444,0;.8991,-3.8578,0;2.8097,-3.5216,0;2.5471,-4.2411,0;2.0552,-2.6199,0;.8675,1.0077,0;-1.2998,.2462,0;-.869,.9974,0;.4345,-2.7527,0;

Duplicates ChEBI34869_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34869_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34869_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34869_t1.sdf

Formula	C₆H₉N₅O
MW	167.17
InChIKey	YWSPFJMRXWALBW-CVDRAIGGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
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	-0.86
logP	-0.0244
PSA	96.69
MR	43.8628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.30584
PM7_Total_Energy_ev	-2083.58791
PM7_Electronic_Energy_ev	-10908.93555
PM7_Dipole_Debye	6.89285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	-0.184
PM7_COSMO_Area_square_ang	194.46
PM7_COSMO_Volue_cubic_ang	189.7
PM7_Electron_Affinity_ev	0.184
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	9.324
PM7_Global_Hardness_ev	4.662
PM7_Global_Softness_ev	0.2145002145002145
PM7_Chemical_Potential_ev	-4.846
PM7_Electronigativity_ev	4.846
PM7_Back_Donation_Energy_ev	-1.1655
PM7_Electrophilicity_ev	2.5186310596310597
OPENEYE_Name	6-amino-4-(cyclopropylamino)-1~{H}-1,3,5-triazin-2-one
SMILES	c1(nc(nc(=O)[nH]1)NC2CC2)N
Canonical_SMILES	Nc1nc(NC2CC2)nc(=O)[nH]1
InChI	1/C6H9N5O/c7-4-9-5(8-3-1-2-3)11-6(12)10-4/h3H,1-2H2,(H4,7,8,9,10,11,12)/f/h8,10H,7H2
InChI_3D	1S/C6H9N5O/c7-4-9-5(8-3-1-2-3)11-6(12)10-4/h3H,1-2H2,(H4,7,8,9,10,11,12)
AuxInfo	1/1/N:4,5,6,1,2,3,10,11,7,8,9,12/E:(1,2)/F:m/E:m/rA:21nCCCCCCNNNNNOHHHHHHHHH/rB:;;;s4;s4s5;d1s2;s1s3;d2s3;s1;s2s6;d3;s4;s4;s5;s5;s6;s8;s10;s10;s11;/rC:;.8675,-1.5027,0;1.735,0,0;1.3915,-3.9444,0;2.3764,-3.7711,0;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;1.3915,-4.4444,0;.8991,-3.8578,0;2.8097,-3.5216,0;2.5471,-4.2411,0;2.0552,-2.6199,0;.8675,1.0077,0;-1.2998,.2462,0;-.869,.9974,0;.4345,-2.7527,0;
Duplicates	ChEBI34869_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34869_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34869_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34869_t1.sdf