CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27900_t0 (7899)

Formula C₅H₈N₄O₂

MW 156.14

InChIKey ILHRXTGGTUPFJR-QMXMOWLQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.15

logP -0.2124

PSA 91.16

MR 37.9857

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.2133

PM7_Total_Energy_ev -2056.82431

PM7_Electronic_Energy_ev -9978.95057

PM7_Dipole_Debye 6.11488

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.873

PM7_LUMO_Energy_ev -0.516

PM7_COSMO_Area_square_ang 178.38

PM7_COSMO_Volue_cubic_ang 170.25

PM7_Electron_Affinity_ev 0.516

PM7_Ionization_Energy_ev 9.873

PM7_Energy_Gap_ev 9.357

PM7_Global_Hardness_ev 4.6785

PM7_Global_Softness_ev 0.21374372127818744

PM7_Chemical_Potential_ev -5.1945

PM7_Electronigativity_ev 5.1945

PM7_Back_Donation_Energy_ev -1.169625

PM7_Electrophilicity_ev 2.8837052741263225

OPENEYE_Name 6-(ethylamino)-1,3,5-triazine-2,4-diol

SMILES c1(nc(nc(n1)O)O)NCC

Canonical_SMILES CCNc1nc(O)nc(n1)O

InChI 1/C5H8N4O2/c1-2-6-3-7-4(10)9-5(11)8-3/h2H2,1H3,(H3,6,7,8,9,10,11)/f/h6,10-11H

InChI_3D 1S/C5H8N4O2/c1-2-6-3-7-4(10)9-5(11)8-3/h2H2,1H3,(H3,6,7,8,9,10,11)

AuxInfo 1/1/N:4,5,1,2,3,9,6,7,8,10,11/E:(4,5)(7,8)(10,11)/F:m/E:m/rA:19nCCCCCNNNNOOHHHHHHHH/rB:;;;s4;d1s2;s1d3;d2s3;s1s5;s2;s3;s4;s4;s4;s5;s5;s9;s10;s11;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;-.8704,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.8719,1.9945,0;-1.869,.9945,0;-2.3704,1.493,0;-.3704,1.4989,0;-.8719,1.9974,0;-1.2998,.2462,0;1.3005,-2.7527,0;2.604,.9974,0;

Duplicates ChEBI27900_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27900_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27900_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27900_t0.sdf

Formula	C₅H₈N₄O₂
MW	156.14
InChIKey	ILHRXTGGTUPFJR-QMXMOWLQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.15
logP	-0.2124
PSA	91.16
MR	37.9857
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.2133
PM7_Total_Energy_ev	-2056.82431
PM7_Electronic_Energy_ev	-9978.95057
PM7_Dipole_Debye	6.11488
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.873
PM7_LUMO_Energy_ev	-0.516
PM7_COSMO_Area_square_ang	178.38
PM7_COSMO_Volue_cubic_ang	170.25
PM7_Electron_Affinity_ev	0.516
PM7_Ionization_Energy_ev	9.873
PM7_Energy_Gap_ev	9.357
PM7_Global_Hardness_ev	4.6785
PM7_Global_Softness_ev	0.21374372127818744
PM7_Chemical_Potential_ev	-5.1945
PM7_Electronigativity_ev	5.1945
PM7_Back_Donation_Energy_ev	-1.169625
PM7_Electrophilicity_ev	2.8837052741263225
OPENEYE_Name	6-(ethylamino)-1,3,5-triazine-2,4-diol
SMILES	c1(nc(nc(n1)O)O)NCC
Canonical_SMILES	CCNc1nc(O)nc(n1)O
InChI	1/C5H8N4O2/c1-2-6-3-7-4(10)9-5(11)8-3/h2H2,1H3,(H3,6,7,8,9,10,11)/f/h6,10-11H
InChI_3D	1S/C5H8N4O2/c1-2-6-3-7-4(10)9-5(11)8-3/h2H2,1H3,(H3,6,7,8,9,10,11)
AuxInfo	1/1/N:4,5,1,2,3,9,6,7,8,10,11/E:(4,5)(7,8)(10,11)/F:m/E:m/rA:19nCCCCCNNNNOOHHHHHHHH/rB:;;;s4;d1s2;s1d3;d2s3;s1s5;s2;s3;s4;s4;s4;s5;s5;s9;s10;s11;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;-.8704,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.8719,1.9945,0;-1.869,.9945,0;-2.3704,1.493,0;-.3704,1.4989,0;-.8719,1.9974,0;-1.2998,.2462,0;1.3005,-2.7527,0;2.604,.9974,0;
Duplicates	ChEBI27900_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27900_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27900_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27900_t0.sdf