CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101470 (1552)

Formula C₆H₇N₅O

MW 165.15

InChIKey WYVLVWJEMMREBI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP -0.082

PSA 65.2

MR 39.876

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.30934

PM7_Total_Energy_ev -2055.20078

PM7_Electronic_Energy_ev -10652.50767

PM7_Dipole_Debye 4.93618

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.462

PM7_LUMO_Energy_ev -1.224

PM7_COSMO_Area_square_ang 185.69

PM7_COSMO_Volue_cubic_ang 180.35

PM7_Electron_Affinity_ev 1.224

PM7_Ionization_Energy_ev 10.462

PM7_Energy_Gap_ev 9.238

PM7_Global_Hardness_ev 4.619

PM7_Global_Softness_ev 0.21649707728945658

PM7_Chemical_Potential_ev -5.843

PM7_Electronigativity_ev 5.843

PM7_Back_Donation_Energy_ev -1.15475

PM7_Electrophilicity_ev 3.6956753626326044

OPENEYE_Name 7-ethoxy-[1,2,4]triazolo[1,5-a][1,3,5]triazine

SMILES c1nc2ncnc(n2n1)OCC

Canonical_SMILES CCOc1ncnc2n1ncn2

InChI 1/C6H7N5O/c1-2-12-6-9-3-7-5-8-4-10-11(5)6/h3-4H,2H2,1H3

InChI_3D 1S/C6H7N5O/c1-2-12-6-9-3-7-5-8-4-10-11(5)6/h3-4H,2H2,1H3

AuxInfo 1/0/N:5,6,3,1,2,4,9,7,10,8,11,12/rA:19nCCCCCCNNNNNOHHHHHHH/rB:;;;;s5;s1d2;d1;s2d3;s3d4;s2s4s8;s4s6;s1;s3;s5;s5;s5;s6;s6;/rC:3.2858,.5022,0;1.736,-.0013,0;;.868,1.5137,0;2.6001,3.5137,0;1.734,3.0137,0;2.6938,-.3126,0;2.6938,1.3168,0;.868,-.4979,0;0,1.0058,0;1.736,1.0058,0;.868,2.5137,0;3.7858,.5022,0;-.4327,-.2506,0;2.8501,3.0807,0;2.3501,3.9467,0;3.0331,3.7637,0;1.484,3.4467,0;1.984,2.5807,0;

Duplicates CHEMBL101470

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101470.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101470.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101470.sdf

Formula	C₆H₇N₅O
MW	165.15
InChIKey	WYVLVWJEMMREBI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	-0.082
PSA	65.2
MR	39.876
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.30934
PM7_Total_Energy_ev	-2055.20078
PM7_Electronic_Energy_ev	-10652.50767
PM7_Dipole_Debye	4.93618
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.462
PM7_LUMO_Energy_ev	-1.224
PM7_COSMO_Area_square_ang	185.69
PM7_COSMO_Volue_cubic_ang	180.35
PM7_Electron_Affinity_ev	1.224
PM7_Ionization_Energy_ev	10.462
PM7_Energy_Gap_ev	9.238
PM7_Global_Hardness_ev	4.619
PM7_Global_Softness_ev	0.21649707728945658
PM7_Chemical_Potential_ev	-5.843
PM7_Electronigativity_ev	5.843
PM7_Back_Donation_Energy_ev	-1.15475
PM7_Electrophilicity_ev	3.6956753626326044
OPENEYE_Name	7-ethoxy-[1,2,4]triazolo[1,5-a][1,3,5]triazine
SMILES	c1nc2ncnc(n2n1)OCC
Canonical_SMILES	CCOc1ncnc2n1ncn2
InChI	1/C6H7N5O/c1-2-12-6-9-3-7-5-8-4-10-11(5)6/h3-4H,2H2,1H3
InChI_3D	1S/C6H7N5O/c1-2-12-6-9-3-7-5-8-4-10-11(5)6/h3-4H,2H2,1H3
AuxInfo	1/0/N:5,6,3,1,2,4,9,7,10,8,11,12/rA:19nCCCCCCNNNNNOHHHHHHH/rB:;;;;s5;s1d2;d1;s2d3;s3d4;s2s4s8;s4s6;s1;s3;s5;s5;s5;s6;s6;/rC:3.2858,.5022,0;1.736,-.0013,0;;.868,1.5137,0;2.6001,3.5137,0;1.734,3.0137,0;2.6938,-.3126,0;2.6938,1.3168,0;.868,-.4979,0;0,1.0058,0;1.736,1.0058,0;.868,2.5137,0;3.7858,.5022,0;-.4327,-.2506,0;2.8501,3.0807,0;2.3501,3.9467,0;3.0331,3.7637,0;1.484,3.4467,0;1.984,2.5807,0;
Duplicates	CHEMBL101470
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101470.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101470.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101470.sdf