CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17247_t0 (6251)

Formula C₆H₁₀N₄O₂

MW 170.17

InChIKey DBFMBHXVWIURSV-SIKAORMRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 1

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 -0.61

logP 0.1761

PSA 91.16

MR 42.7927

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.93872

PM7_Total_Energy_ev -2206.88683

PM7_Electronic_Energy_ev -11545.25221

PM7_Dipole_Debye 6.04878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.91

PM7_LUMO_Energy_ev -0.512

PM7_COSMO_Area_square_ang 196.06

PM7_COSMO_Volue_cubic_ang 193.65

PM7_Electron_Affinity_ev 0.512

PM7_Ionization_Energy_ev 9.91

PM7_Energy_Gap_ev 9.398

PM7_Global_Hardness_ev 4.699

PM7_Global_Softness_ev 0.21281123643328367

PM7_Chemical_Potential_ev -5.211

PM7_Electronigativity_ev 5.211

PM7_Back_Donation_Energy_ev -1.17475

PM7_Electrophilicity_ev 2.8893935943817834

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

SMILES c1(nc(nc(n1)O)O)NC(C)C

Canonical_SMILES CC(Nc1nc(O)nc(n1)O)C

InChI 1/C6H10N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H3,7,8,9,10,11,12)/f/h7,11-12H

InChI_3D 1S/C6H10N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H3,7,8,9,10,11,12)

AuxInfo 1/1/N:4,5,6,1,2,3,10,7,8,9,11,12/E:(1,2)(5,6)(8,9)(11,12)/F:m/E:m/rA:22nCCCCCCNNNNOOHHHHHHHHHH/rB:;;;;s4s5;d1s2;s1d3;d2s3;s1s6;s2;s3;s4;s4;s4;s5;s5;s5;s6;s10;s11;s12;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;.1295,1.5004,0;-.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;.1281,2.0004,0;.131,1.0004,0;.6295,1.5019,0;-.8719,1.9974,0;-1.2998,.2462,0;1.3005,-2.7527,0;2.604,.9974,0;

Duplicates ChEBI17247_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17247_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17247_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17247_t0.sdf

Formula	C₆H₁₀N₄O₂
MW	170.17
InChIKey	DBFMBHXVWIURSV-SIKAORMRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	1
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	-0.61
logP	0.1761
PSA	91.16
MR	42.7927
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.93872
PM7_Total_Energy_ev	-2206.88683
PM7_Electronic_Energy_ev	-11545.25221
PM7_Dipole_Debye	6.04878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.91
PM7_LUMO_Energy_ev	-0.512
PM7_COSMO_Area_square_ang	196.06
PM7_COSMO_Volue_cubic_ang	193.65
PM7_Electron_Affinity_ev	0.512
PM7_Ionization_Energy_ev	9.91
PM7_Energy_Gap_ev	9.398
PM7_Global_Hardness_ev	4.699
PM7_Global_Softness_ev	0.21281123643328367
PM7_Chemical_Potential_ev	-5.211
PM7_Electronigativity_ev	5.211
PM7_Back_Donation_Energy_ev	-1.17475
PM7_Electrophilicity_ev	2.8893935943817834
OPENEYE_Name	6-(isopropylamino)-1,3,5-triazine-2,4-diol
SMILES	c1(nc(nc(n1)O)O)NC(C)C
Canonical_SMILES	CC(Nc1nc(O)nc(n1)O)C
InChI	1/C6H10N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H3,7,8,9,10,11,12)/f/h7,11-12H
InChI_3D	1S/C6H10N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H3,7,8,9,10,11,12)
AuxInfo	1/1/N:4,5,6,1,2,3,10,7,8,9,11,12/E:(1,2)(5,6)(8,9)(11,12)/F:m/E:m/rA:22nCCCCCCNNNNOOHHHHHHHHHH/rB:;;;;s4s5;d1s2;s1d3;d2s3;s1s6;s2;s3;s4;s4;s4;s5;s5;s5;s6;s10;s11;s12;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;.1295,1.5004,0;-.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;.1281,2.0004,0;.131,1.0004,0;.6295,1.5019,0;-.8719,1.9974,0;-1.2998,.2462,0;1.3005,-2.7527,0;2.604,.9974,0;
Duplicates	ChEBI17247_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17247_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17247_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17247_t0.sdf