CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39311_t1 (12705)

Formula C₁₀H₁₁N₅O

MW 217.23

InChIKey ORRJWXSGVLEICH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 0.1584

PSA 72.7

MR 58.5837

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.74478

PM7_Total_Energy_ev -2600.72922

PM7_Electronic_Energy_ev -15505.7422

PM7_Dipole_Debye 3.73327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.787

PM7_LUMO_Energy_ev -1.46

PM7_COSMO_Area_square_ang 244.14

PM7_COSMO_Volue_cubic_ang 256.75

PM7_Electron_Affinity_ev 1.46

PM7_Ionization_Energy_ev 9.787

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -5.6235

PM7_Electronigativity_ev 5.6235

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 3.7977365497778313

OPENEYE_Name 6-methyl-4-(3-pyridylmethylamino)-1,2,4-triazin-3-one

SMILES c1cc(cnc1)CNn2c(=O)nnc(c2)C

Canonical_SMILES Cc1nnc(=O)n(c1)NCc1cccnc1

InChI 1/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-5,7,12H,6H2,1H3

InChI_3D 1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-5,7,12H,6H2,1H3

AuxInfo 1/0/N:10,1,2,3,4,8,9,6,5,7,11,13,12,14,15,16/rA:27nCCCCCCCCCCNNNNNOHHHHHHHHHHH/rB:d1;s1;;s2d4;;;s5;d6;s6;d3s4;s6;s8;s7d12;s7s9s13;d7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s10;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.3347,1.4951,0;4.3287,-.51,0;1.7328,-.0038,0;3.4634,.9938,0;4.3332,2.4951,0;0,2.0104,0;5.2074,.9964,0;2.5981,-.505,0;5.2,-.0087,0;3.4648,-.0063,0;4.3258,-1.51,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.0304,1.2438,0;3.8332,2.4943,0;4.8332,2.4958,0;4.3324,2.9951,0;2.5974,-1.005,0;

Duplicates ChEBI39311_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39311_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39311_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39311_t1.sdf

Formula	C₁₀H₁₁N₅O
MW	217.23
InChIKey	ORRJWXSGVLEICH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	0.1584
PSA	72.7
MR	58.5837
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.74478
PM7_Total_Energy_ev	-2600.72922
PM7_Electronic_Energy_ev	-15505.7422
PM7_Dipole_Debye	3.73327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.787
PM7_LUMO_Energy_ev	-1.46
PM7_COSMO_Area_square_ang	244.14
PM7_COSMO_Volue_cubic_ang	256.75
PM7_Electron_Affinity_ev	1.46
PM7_Ionization_Energy_ev	9.787
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-5.6235
PM7_Electronigativity_ev	5.6235
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	3.7977365497778313
OPENEYE_Name	6-methyl-4-(3-pyridylmethylamino)-1,2,4-triazin-3-one
SMILES	c1cc(cnc1)CNn2c(=O)nnc(c2)C
Canonical_SMILES	Cc1nnc(=O)n(c1)NCc1cccnc1
InChI	1/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-5,7,12H,6H2,1H3
InChI_3D	1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-5,7,12H,6H2,1H3
AuxInfo	1/0/N:10,1,2,3,4,8,9,6,5,7,11,13,12,14,15,16/rA:27nCCCCCCCCCCNNNNNOHHHHHHHHHHH/rB:d1;s1;;s2d4;;;s5;d6;s6;d3s4;s6;s8;s7d12;s7s9s13;d7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s10;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.3347,1.4951,0;4.3287,-.51,0;1.7328,-.0038,0;3.4634,.9938,0;4.3332,2.4951,0;0,2.0104,0;5.2074,.9964,0;2.5981,-.505,0;5.2,-.0087,0;3.4648,-.0063,0;4.3258,-1.51,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.0304,1.2438,0;3.8332,2.4943,0;4.8332,2.4958,0;4.3324,2.9951,0;2.5974,-1.005,0;
Duplicates	ChEBI39311_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39311_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39311_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39311_t1.sdf