CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34869_t0 (11309)

Formula C₆H₉N₅O

MW 167.17

InChIKey YWSPFJMRXWALBW-FOTOBGSNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP 0.3879

PSA 96.95

MR 43.0601

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.2638

PM7_Total_Energy_ev -2083.32856

PM7_Electronic_Energy_ev -10868.31953

PM7_Dipole_Debye 3.28837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.569

PM7_LUMO_Energy_ev -0.107

PM7_COSMO_Area_square_ang 194.86

PM7_COSMO_Volue_cubic_ang 189.62

PM7_Electron_Affinity_ev 0.107

PM7_Ionization_Energy_ev 9.569

PM7_Energy_Gap_ev 9.462

PM7_Global_Hardness_ev 4.731

PM7_Global_Softness_ev 0.2113718030014796

PM7_Chemical_Potential_ev -4.838

PM7_Electronigativity_ev 4.838

PM7_Back_Donation_Energy_ev -1.18275

PM7_Electrophilicity_ev 2.473709997886282

OPENEYE_Name 4-amino-6-(cyclopropylamino)-1,3,5-triazin-2-ol

SMILES c1(nc(nc(n1)O)NC2CC2)N

Canonical_SMILES Nc1nc(NC2CC2)nc(n1)O

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/h8,12H,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;s1d3;d2s3;s1;s2s6;s3;s4;s4;s5;s5;s6;s10;s10;s11;s12;/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;-1.2998,.2462,0;-.869,.9974,0;.4345,-2.7527,0;2.604,.9974,0;

Duplicates ChEBI34869_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34869_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34869_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34869_t0.sdf

Formula	C₆H₉N₅O
MW	167.17
InChIKey	YWSPFJMRXWALBW-FOTOBGSNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	0.3879
PSA	96.95
MR	43.0601
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.2638
PM7_Total_Energy_ev	-2083.32856
PM7_Electronic_Energy_ev	-10868.31953
PM7_Dipole_Debye	3.28837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.569
PM7_LUMO_Energy_ev	-0.107
PM7_COSMO_Area_square_ang	194.86
PM7_COSMO_Volue_cubic_ang	189.62
PM7_Electron_Affinity_ev	0.107
PM7_Ionization_Energy_ev	9.569
PM7_Energy_Gap_ev	9.462
PM7_Global_Hardness_ev	4.731
PM7_Global_Softness_ev	0.2113718030014796
PM7_Chemical_Potential_ev	-4.838
PM7_Electronigativity_ev	4.838
PM7_Back_Donation_Energy_ev	-1.18275
PM7_Electrophilicity_ev	2.473709997886282
OPENEYE_Name	4-amino-6-(cyclopropylamino)-1,3,5-triazin-2-ol
SMILES	c1(nc(nc(n1)O)NC2CC2)N
Canonical_SMILES	Nc1nc(NC2CC2)nc(n1)O
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/h8,12H,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;s1d3;d2s3;s1;s2s6;s3;s4;s4;s5;s5;s6;s10;s10;s11;s12;/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;-1.2998,.2462,0;-.869,.9974,0;.4345,-2.7527,0;2.604,.9974,0;
Duplicates	ChEBI34869_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34869_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34869_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34869_t0.sdf