CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28646_t0 (8323)

Formula C₃H₅N₅O

MW 127.11

InChIKey MASBWURJQFFLOO-FLBNDARTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.93

logP -0.096

PSA 110.94

MR 30.6588

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.42453

PM7_Total_Energy_ev -1661.88661

PM7_Electronic_Energy_ev -7231.81889

PM7_Dipole_Debye 3.03859

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.098

PM7_LUMO_Energy_ev -0.166

PM7_COSMO_Area_square_ang 143.09

PM7_COSMO_Volue_cubic_ang 130.92

PM7_Electron_Affinity_ev 0.166

PM7_Ionization_Energy_ev 10.098

PM7_Energy_Gap_ev 9.932

PM7_Global_Hardness_ev 4.966

PM7_Global_Softness_ev 0.2013693113169553

PM7_Chemical_Potential_ev -5.132

PM7_Electronigativity_ev 5.132

PM7_Back_Donation_Energy_ev -1.2415

PM7_Electrophilicity_ev 2.651774466371325

OPENEYE_Name 4,6-diamino-1,3,5-triazin-2-ol

SMILES c1(nc(nc(n1)O)N)N

Canonical_SMILES Nc1nc(N)nc(n1)O

InChI 1/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)/f/h9H,4-5H2

InChI_3D 1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)

AuxInfo 1/1/N:1,2,3,7,8,4,5,6,9/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:14nCCCNNNNNOHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;s7;s7;s8;s8;s9;/rC:;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;2.604,.9974,0;

Duplicates ChEBI28646_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28646_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28646_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28646_t0.sdf

Formula	C₃H₅N₅O
MW	127.11
InChIKey	MASBWURJQFFLOO-FLBNDARTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.93
logP	-0.096
PSA	110.94
MR	30.6588
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.42453
PM7_Total_Energy_ev	-1661.88661
PM7_Electronic_Energy_ev	-7231.81889
PM7_Dipole_Debye	3.03859
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.098
PM7_LUMO_Energy_ev	-0.166
PM7_COSMO_Area_square_ang	143.09
PM7_COSMO_Volue_cubic_ang	130.92
PM7_Electron_Affinity_ev	0.166
PM7_Ionization_Energy_ev	10.098
PM7_Energy_Gap_ev	9.932
PM7_Global_Hardness_ev	4.966
PM7_Global_Softness_ev	0.2013693113169553
PM7_Chemical_Potential_ev	-5.132
PM7_Electronigativity_ev	5.132
PM7_Back_Donation_Energy_ev	-1.2415
PM7_Electrophilicity_ev	2.651774466371325
OPENEYE_Name	4,6-diamino-1,3,5-triazin-2-ol
SMILES	c1(nc(nc(n1)O)N)N
Canonical_SMILES	Nc1nc(N)nc(n1)O
InChI	1/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)/f/h9H,4-5H2
InChI_3D	1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)
AuxInfo	1/1/N:1,2,3,7,8,4,5,6,9/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:14nCCCNNNNNOHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;s7;s7;s8;s8;s9;/rC:;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;2.604,.9974,0;
Duplicates	ChEBI28646_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28646_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28646_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28646_t0.sdf