CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07164 (6553)

Formula C₁₃H₁₂N₆

MW 252.28

InChIKey CAGHIASAHLPQMS-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.8336

PSA 68

MR 70.8187

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.36948

PM7_Total_Energy_ev -2872.01305

PM7_Electronic_Energy_ev -19448.18927

PM7_Dipole_Debye 4.20836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev -1.039

PM7_COSMO_Area_square_ang 271.02

PM7_COSMO_Volue_cubic_ang 293.79

PM7_Electron_Affinity_ev 1.039

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 7.985

PM7_Global_Hardness_ev 3.9925

PM7_Global_Softness_ev 0.25046963055729493

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -0.998125

PM7_Electrophilicity_ev 3.1704436130244207

OPENEYE_Name ~{N}-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine

SMILES c1cnc(nc1c2cnn3c2cccn3)NC4CC4

Canonical_SMILES c1nc(NC2CC2)nc(c1)c1cnn2c1cccn2

InChI 1/C13H12N6/c1-2-12-10(8-16-19(12)15-6-1)11-5-7-14-13(18-11)17-9-3-4-9/h1-2,5-9H,3-4H2,(H,14,17,18)/f/h17H

InChI_3D 1S/C13H12N6/c1-2-12-10(8-16-19(12)15-6-1)11-5-7-14-13(18-11)17-9-3-4-9/h1-2,5-9H,3-4H2,(H,14,17,18)

AuxInfo 1/1/N:9,8,11,12,1,10,2,3,13,4,5,6,7,14,17,15,19,16,18/E:(3,4)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHH/rB:d1;;s3;s1s4;d4;;s6;d8;s9;;s11;s11s12;s2d7;d3;d5s7;d10;s6s15s17;s7s13;s1;s2;s3;s8;s9;s10;s11;s11;s12;s12;s13;s19;/rC:2.3317,2.0034,0;2.6423,2.9593,0;3.2858,-.5036,0;2.6938,.311,0;3.0028,1.262,0;1.736,0,0;4.2922,2.4231,0;.868,.5079,0;;0,-1.0058,0;6.5746,3.4367,0;6.203,4.3651,0;5.5827,3.5783,0;3.6241,3.1738,0;2.6938,-1.3184,0;3.9816,1.4672,0;.868,-1.5037,0;1.736,-1.0071,0;5.2709,2.6282,0;1.8428,1.8987,0;2.3067,3.3299,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;7.0639,3.5392,0;6.5907,2.937,0;5.8699,4.738,0;6.628,4.6285,0;5.1421,3.8147,0;5.6044,2.2556,0;

Duplicates DB07164

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07164.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07164.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07164.sdf

Formula	C₁₃H₁₂N₆
MW	252.28
InChIKey	CAGHIASAHLPQMS-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.8336
PSA	68
MR	70.8187
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.36948
PM7_Total_Energy_ev	-2872.01305
PM7_Electronic_Energy_ev	-19448.18927
PM7_Dipole_Debye	4.20836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	-1.039
PM7_COSMO_Area_square_ang	271.02
PM7_COSMO_Volue_cubic_ang	293.79
PM7_Electron_Affinity_ev	1.039
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	7.985
PM7_Global_Hardness_ev	3.9925
PM7_Global_Softness_ev	0.25046963055729493
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-0.998125
PM7_Electrophilicity_ev	3.1704436130244207
OPENEYE_Name	~{N}-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
SMILES	c1cnc(nc1c2cnn3c2cccn3)NC4CC4
Canonical_SMILES	c1nc(NC2CC2)nc(c1)c1cnn2c1cccn2
InChI	1/C13H12N6/c1-2-12-10(8-16-19(12)15-6-1)11-5-7-14-13(18-11)17-9-3-4-9/h1-2,5-9H,3-4H2,(H,14,17,18)/f/h17H
InChI_3D	1S/C13H12N6/c1-2-12-10(8-16-19(12)15-6-1)11-5-7-14-13(18-11)17-9-3-4-9/h1-2,5-9H,3-4H2,(H,14,17,18)
AuxInfo	1/1/N:9,8,11,12,1,10,2,3,13,4,5,6,7,14,17,15,19,16,18/E:(3,4)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHH/rB:d1;;s3;s1s4;d4;;s6;d8;s9;;s11;s11s12;s2d7;d3;d5s7;d10;s6s15s17;s7s13;s1;s2;s3;s8;s9;s10;s11;s11;s12;s12;s13;s19;/rC:2.3317,2.0034,0;2.6423,2.9593,0;3.2858,-.5036,0;2.6938,.311,0;3.0028,1.262,0;1.736,0,0;4.2922,2.4231,0;.868,.5079,0;;0,-1.0058,0;6.5746,3.4367,0;6.203,4.3651,0;5.5827,3.5783,0;3.6241,3.1738,0;2.6938,-1.3184,0;3.9816,1.4672,0;.868,-1.5037,0;1.736,-1.0071,0;5.2709,2.6282,0;1.8428,1.8987,0;2.3067,3.3299,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;7.0639,3.5392,0;6.5907,2.937,0;5.8699,4.738,0;6.628,4.6285,0;5.1421,3.8147,0;5.6044,2.2556,0;
Duplicates	DB07164
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07164.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07164.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07164.sdf