CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194136 (2536712)

Formula C₁₉H₁₈N₆

MW 330.39

InChIKey GBXLUHJCUDAZKM-WAVZXACUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 4.4261

PSA 95.64

MR 100.837

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.81698

PM7_Total_Energy_ev -3691.05669

PM7_Electronic_Energy_ev -29861.8038

PM7_Dipole_Debye 9.63234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.753

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 341.04

PM7_COSMO_Volue_cubic_ang 395.89

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 7.753

PM7_Energy_Gap_ev 6.909

PM7_Global_Hardness_ev 3.4545

PM7_Global_Softness_ev 0.28947749312490956

PM7_Chemical_Potential_ev -4.2985

PM7_Electronigativity_ev 4.2985

PM7_Back_Donation_Energy_ev -0.863625

PM7_Electrophilicity_ev 2.6743526197713128

OPENEYE_Name 2-(3,4-dimethylphenyl)-3-phenyl-pyrazolo[3,4-d]pyridazine-4,7-diamine

SMILES c1ccc(cc1)c2c3c(c(nnc3N)N)nn2c4ccc(c(c4)C)C

Canonical_SMILES Cc1ccc(cc1C)n1nc2c(c1c1ccccc1)c(N)nnc2N

InChI 1/C19H18N6/c1-11-8-9-14(10-12(11)2)25-17(13-6-4-3-5-7-13)15-16(24-25)19(21)23-22-18(15)20/h3-10H,1-2H3,(H2,20,22)(H2,21,23)/f/h20-21H2

InChI_3D 1S/C19H18N6/c1-11-8-9-14(10-12(11)2)25-17(13-6-4-3-5-7-13)15-16(24-25)19(21)23-22-18(15)20/h3-10H,1-2H3,(H2,20,22)(H2,21,23)

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,11,12,10,14,9,13,15,16,17,24,25,21,22,20,23/E:(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6;s8d11;s9;s7d8;d9s10;s9;s13;s11;s12;d13;d16;d17s21;s14s15s20;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s24;s24;s25;s25;/rC:3.856,3.8873,0;4.5272,3.1461,0;2.8772,3.6823,0;4.2166,2.1901,0;2.5665,2.7263,0;5.7988,-1.371,0;4.7936,-1.371,0;4.7934,.364,0;1.736,0,0;3.2346,1.9753,0;6.2962,-.5034,0;5.7986,.364,0;1.736,-1.0071,0;4.2858,-.5035,0;2.6938,.311,0;.868,.5079,0;.868,-1.5037,0;7.2962,-.5034,0;6.2999,1.2294,0;2.6938,-1.3184,0;;0,-1.0058,0;3.2858,-.5036,0;.868,1.5079,0;.867,-3.2537,0;4.0105,4.3628,0;5.0162,3.2507,0;2.5432,4.0543,0;4.5522,1.8195,0;2.0771,2.6238,0;6.0494,-1.8036,0;4.5449,-1.8048,0;4.5447,.7977,0;7.2962,-.0034,0;7.2962,-1.0034,0;7.7962,-.5033,0;5.8672,1.48,0;6.7325,.9788,0;6.5505,1.662,0;1.301,1.7579,0;.435,1.7579,0;1.2999,-3.5039,0;.4339,-3.5035,0;

Duplicates CHEMBL5194136

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194136.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194136.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194136.sdf

Formula	C₁₉H₁₈N₆
MW	330.39
InChIKey	GBXLUHJCUDAZKM-WAVZXACUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	4.4261
PSA	95.64
MR	100.837
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.81698
PM7_Total_Energy_ev	-3691.05669
PM7_Electronic_Energy_ev	-29861.8038
PM7_Dipole_Debye	9.63234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.753
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	341.04
PM7_COSMO_Volue_cubic_ang	395.89
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	7.753
PM7_Energy_Gap_ev	6.909
PM7_Global_Hardness_ev	3.4545
PM7_Global_Softness_ev	0.28947749312490956
PM7_Chemical_Potential_ev	-4.2985
PM7_Electronigativity_ev	4.2985
PM7_Back_Donation_Energy_ev	-0.863625
PM7_Electrophilicity_ev	2.6743526197713128
OPENEYE_Name	2-(3,4-dimethylphenyl)-3-phenyl-pyrazolo[3,4-d]pyridazine-4,7-diamine
SMILES	c1ccc(cc1)c2c3c(c(nnc3N)N)nn2c4ccc(c(c4)C)C
Canonical_SMILES	Cc1ccc(cc1C)n1nc2c(c1c1ccccc1)c(N)nnc2N
InChI	1/C19H18N6/c1-11-8-9-14(10-12(11)2)25-17(13-6-4-3-5-7-13)15-16(24-25)19(21)23-22-18(15)20/h3-10H,1-2H3,(H2,20,22)(H2,21,23)/f/h20-21H2
InChI_3D	1S/C19H18N6/c1-11-8-9-14(10-12(11)2)25-17(13-6-4-3-5-7-13)15-16(24-25)19(21)23-22-18(15)20/h3-10H,1-2H3,(H2,20,22)(H2,21,23)
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,11,12,10,14,9,13,15,16,17,24,25,21,22,20,23/E:(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6;s8d11;s9;s7d8;d9s10;s9;s13;s11;s12;d13;d16;d17s21;s14s15s20;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s24;s24;s25;s25;/rC:3.856,3.8873,0;4.5272,3.1461,0;2.8772,3.6823,0;4.2166,2.1901,0;2.5665,2.7263,0;5.7988,-1.371,0;4.7936,-1.371,0;4.7934,.364,0;1.736,0,0;3.2346,1.9753,0;6.2962,-.5034,0;5.7986,.364,0;1.736,-1.0071,0;4.2858,-.5035,0;2.6938,.311,0;.868,.5079,0;.868,-1.5037,0;7.2962,-.5034,0;6.2999,1.2294,0;2.6938,-1.3184,0;;0,-1.0058,0;3.2858,-.5036,0;.868,1.5079,0;.867,-3.2537,0;4.0105,4.3628,0;5.0162,3.2507,0;2.5432,4.0543,0;4.5522,1.8195,0;2.0771,2.6238,0;6.0494,-1.8036,0;4.5449,-1.8048,0;4.5447,.7977,0;7.2962,-.0034,0;7.2962,-1.0034,0;7.7962,-.5033,0;5.8672,1.48,0;6.7325,.9788,0;6.5505,1.662,0;1.301,1.7579,0;.435,1.7579,0;1.2999,-3.5039,0;.4339,-3.5035,0;
Duplicates	CHEMBL5194136
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194136.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194136.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194136.sdf