CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185411 (2527191)

Formula C₁₆H₁₉N₅

MW 281.36

InChIKey RTXJIGVSRMLIKP-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.1718

PSA 55.63

MR 84.9577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.24871

PM7_Total_Energy_ev -3150.53632

PM7_Electronic_Energy_ev -23294.76474

PM7_Dipole_Debye 5.87565

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.44

PM7_LUMO_Energy_ev -0.369

PM7_COSMO_Area_square_ang 322.09

PM7_COSMO_Volue_cubic_ang 353.88

PM7_Electron_Affinity_ev 0.369

PM7_Ionization_Energy_ev 8.44

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -4.4045

PM7_Electronigativity_ev 4.4045

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 2.4036204001982404

OPENEYE_Name ~{N}-benzyl-3-isopropyl-1-methyl-pyrazolo[3,4-d]pyridazin-7-amine

SMILES c1ccc(cc1)CNc2c3c(cnn2)c(nn3C)C(C)C

Canonical_SMILES CC(c1nn(c2c1cnnc2NCc1ccccc1)C)C

InChI 1/C16H19N5/c1-11(2)14-13-10-18-19-16(15(13)21(3)20-14)17-9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,17,19)/f/h17H

InChI_3D 1S/C16H19N5/c1-11(2)14-13-10-18-19-16(15(13)21(3)20-14)17-9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,17,19)

AuxInfo 1/1/N:12,13,14,1,2,3,4,5,15,6,16,8,7,10,9,11,21,17,19,18,20/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s7;s7;d9;;;;s8;s10s12s13;s6;d10;s11d17;s9s14s18;s11s15;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s21;/rC:-2.6068,-4.5069,0;-1.7425,-5.01,0;-2.6091,-3.5069,0;-.8717,-4.5078,0;-1.7383,-3.0048,0;.868,.5079,0;1.736,0,0;-.8652,-3.5027,0;1.736,-1.0071,0;2.6938,.311,0;.868,-1.5037,0;2.0518,1.5711,0;3.9539,.953,0;3.0028,-2.2695,0;.0011,-3.0032,0;3.0029,1.262,0;;3.2858,-.5036,0;0,-1.0058,0;2.6938,-1.3184,0;.8674,-2.5037,0;-3.04,-4.7567,0;-1.7435,-5.51,0;-3.0424,-3.2573,0;-.4395,-4.7594,0;-1.7395,-2.5048,0;.868,1.0079,0;1.8973,1.0956,0;2.2063,2.0466,0;1.5763,1.7256,0;4.1084,1.4285,0;3.7994,.4775,0;4.4294,.7985,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;.2509,-3.4364,0;-.2486,-2.5701,0;3.1574,1.7376,0;1.3003,-2.7539,0;

Duplicates CHEMBL5185411

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185411.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185411.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185411.sdf

Formula	C₁₆H₁₉N₅
MW	281.36
InChIKey	RTXJIGVSRMLIKP-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.1718
PSA	55.63
MR	84.9577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.24871
PM7_Total_Energy_ev	-3150.53632
PM7_Electronic_Energy_ev	-23294.76474
PM7_Dipole_Debye	5.87565
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.44
PM7_LUMO_Energy_ev	-0.369
PM7_COSMO_Area_square_ang	322.09
PM7_COSMO_Volue_cubic_ang	353.88
PM7_Electron_Affinity_ev	0.369
PM7_Ionization_Energy_ev	8.44
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-4.4045
PM7_Electronigativity_ev	4.4045
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	2.4036204001982404
OPENEYE_Name	~{N}-benzyl-3-isopropyl-1-methyl-pyrazolo[3,4-d]pyridazin-7-amine
SMILES	c1ccc(cc1)CNc2c3c(cnn2)c(nn3C)C(C)C
Canonical_SMILES	CC(c1nn(c2c1cnnc2NCc1ccccc1)C)C
InChI	1/C16H19N5/c1-11(2)14-13-10-18-19-16(15(13)21(3)20-14)17-9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,17,19)/f/h17H
InChI_3D	1S/C16H19N5/c1-11(2)14-13-10-18-19-16(15(13)21(3)20-14)17-9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,17,19)
AuxInfo	1/1/N:12,13,14,1,2,3,4,5,15,6,16,8,7,10,9,11,21,17,19,18,20/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s7;s7;d9;;;;s8;s10s12s13;s6;d10;s11d17;s9s14s18;s11s15;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s21;/rC:-2.6068,-4.5069,0;-1.7425,-5.01,0;-2.6091,-3.5069,0;-.8717,-4.5078,0;-1.7383,-3.0048,0;.868,.5079,0;1.736,0,0;-.8652,-3.5027,0;1.736,-1.0071,0;2.6938,.311,0;.868,-1.5037,0;2.0518,1.5711,0;3.9539,.953,0;3.0028,-2.2695,0;.0011,-3.0032,0;3.0029,1.262,0;;3.2858,-.5036,0;0,-1.0058,0;2.6938,-1.3184,0;.8674,-2.5037,0;-3.04,-4.7567,0;-1.7435,-5.51,0;-3.0424,-3.2573,0;-.4395,-4.7594,0;-1.7395,-2.5048,0;.868,1.0079,0;1.8973,1.0956,0;2.2063,2.0466,0;1.5763,1.7256,0;4.1084,1.4285,0;3.7994,.4775,0;4.4294,.7985,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;.2509,-3.4364,0;-.2486,-2.5701,0;3.1574,1.7376,0;1.3003,-2.7539,0;
Duplicates	CHEMBL5185411
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185411.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185411.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185411.sdf