CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196263 (2539031)

Formula C₁₆H₁₇N₇O

MW 323.36

InChIKey MZWAJULKPFHAGA-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 2.1239

PSA 90.52

MR 88.0832

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.62919

PM7_Total_Energy_ev -3789.96549

PM7_Electronic_Energy_ev -27641.85629

PM7_Dipole_Debye 6.7838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.604

PM7_LUMO_Energy_ev -1.073

PM7_COSMO_Area_square_ang 352.64

PM7_COSMO_Volue_cubic_ang 378.49

PM7_Electron_Affinity_ev 1.073

PM7_Ionization_Energy_ev 8.604

PM7_Energy_Gap_ev 7.531

PM7_Global_Hardness_ev 3.7655

PM7_Global_Softness_ev 0.2655689815429558

PM7_Chemical_Potential_ev -4.8385

PM7_Electronigativity_ev 4.8385

PM7_Back_Donation_Energy_ev -0.941375

PM7_Electrophilicity_ev 3.108628634975435

OPENEYE_Name ~{N}-(1-cyclobutylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide

SMILES c1cnc(nc1C(=O)Nc2cnn(c2)C3CCC3)c4cnn(c4)C

Canonical_SMILES Cn1ncc(c1)c1nccc(n1)C(=O)Nc1cnn(c1)C1CCC1

InChI 1/C16H17N7O/c1-22-9-11(7-18-22)15-17-6-5-14(21-15)16(24)20-12-8-19-23(10-12)13-3-2-4-13/h5-10,13H,2-4H2,1H3,(H,20,24)/f/h20H

InChI_3D 1S/C16H17N7O/c1-22-9-11(7-18-22)15-17-6-5-14(21-15)16(24)20-12-8-19-23(10-12)13-3-2-4-13/h5-10,13H,2-4H2,1H3,(H,20,24)

AuxInfo 1/1/N:16,12,13,14,1,2,3,4,5,6,7,8,15,9,10,11,17,18,19,23,20,22,21,24/E:(3,4)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3d5;s4d6;s1;s7;s9;;s12;s12;s13s14;;s2d10;d3;d4;d9s10;s6s15s19;s5s16s18;s8s11;d11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s23;/rC:;0,1.0051,0;2.711,2.4966,0;.9252,-3.5864,0;3.5165,1.0938,0;2.5429,-3.5873,0;2.6023,1.5026,0;1.7334,-2.9976,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-1.4976,0;2.6012,-6.746,0;2.0133,-5.937,0;3.4101,-6.1581,0;2.8223,-5.3492,0;5.1839,1.7279,0;.8674,1.5126,0;3.6891,2.7064,0;1.2298,-4.5393,0;1.7348,0,0;2.2344,-4.5402,0;4.1897,1.8354,0;1.7334,-1.9976,0;.0014,-1.9976,0;-.4327,-.2506,0;-.4337,1.2538,0;2.3398,2.8316,0;.45,-3.4311,0;3.6191,.6044,0;3.0184,-3.4329,0;2.8951,-7.1505,0;2.1967,-7.0399,0;1.6088,-6.231,0;1.7194,-5.5326,0;3.8146,-5.8642,0;3.7041,-6.5626,0;3.2268,-5.0553,0;5.2376,2.225,0;5.1301,1.2308,0;5.681,1.6742,0;2.1664,-1.7476,0;

Duplicates CHEMBL5196263

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196263.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196263.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196263.sdf

Formula	C₁₆H₁₇N₇O
MW	323.36
InChIKey	MZWAJULKPFHAGA-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	2.1239
PSA	90.52
MR	88.0832
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.62919
PM7_Total_Energy_ev	-3789.96549
PM7_Electronic_Energy_ev	-27641.85629
PM7_Dipole_Debye	6.7838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.604
PM7_LUMO_Energy_ev	-1.073
PM7_COSMO_Area_square_ang	352.64
PM7_COSMO_Volue_cubic_ang	378.49
PM7_Electron_Affinity_ev	1.073
PM7_Ionization_Energy_ev	8.604
PM7_Energy_Gap_ev	7.531
PM7_Global_Hardness_ev	3.7655
PM7_Global_Softness_ev	0.2655689815429558
PM7_Chemical_Potential_ev	-4.8385
PM7_Electronigativity_ev	4.8385
PM7_Back_Donation_Energy_ev	-0.941375
PM7_Electrophilicity_ev	3.108628634975435
OPENEYE_Name	~{N}-(1-cyclobutylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide
SMILES	c1cnc(nc1C(=O)Nc2cnn(c2)C3CCC3)c4cnn(c4)C
Canonical_SMILES	Cn1ncc(c1)c1nccc(n1)C(=O)Nc1cnn(c1)C1CCC1
InChI	1/C16H17N7O/c1-22-9-11(7-18-22)15-17-6-5-14(21-15)16(24)20-12-8-19-23(10-12)13-3-2-4-13/h5-10,13H,2-4H2,1H3,(H,20,24)/f/h20H
InChI_3D	1S/C16H17N7O/c1-22-9-11(7-18-22)15-17-6-5-14(21-15)16(24)20-12-8-19-23(10-12)13-3-2-4-13/h5-10,13H,2-4H2,1H3,(H,20,24)
AuxInfo	1/1/N:16,12,13,14,1,2,3,4,5,6,7,8,15,9,10,11,17,18,19,23,20,22,21,24/E:(3,4)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3d5;s4d6;s1;s7;s9;;s12;s12;s13s14;;s2d10;d3;d4;d9s10;s6s15s19;s5s16s18;s8s11;d11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s23;/rC:;0,1.0051,0;2.711,2.4966,0;.9252,-3.5864,0;3.5165,1.0938,0;2.5429,-3.5873,0;2.6023,1.5026,0;1.7334,-2.9976,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-1.4976,0;2.6012,-6.746,0;2.0133,-5.937,0;3.4101,-6.1581,0;2.8223,-5.3492,0;5.1839,1.7279,0;.8674,1.5126,0;3.6891,2.7064,0;1.2298,-4.5393,0;1.7348,0,0;2.2344,-4.5402,0;4.1897,1.8354,0;1.7334,-1.9976,0;.0014,-1.9976,0;-.4327,-.2506,0;-.4337,1.2538,0;2.3398,2.8316,0;.45,-3.4311,0;3.6191,.6044,0;3.0184,-3.4329,0;2.8951,-7.1505,0;2.1967,-7.0399,0;1.6088,-6.231,0;1.7194,-5.5326,0;3.8146,-5.8642,0;3.7041,-6.5626,0;3.2268,-5.0553,0;5.2376,2.225,0;5.1301,1.2308,0;5.681,1.6742,0;2.1664,-1.7476,0;
Duplicates	CHEMBL5196263
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196263.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196263.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196263.sdf