CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190252 (2532436)

Formula C₂₁H₂₅N₅O₂

MW 379.46

InChIKey URSRYPOQXIBGNV-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 3.4492

PSA 92.67

MR 110.203

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.31114

PM7_Total_Energy_ev -4438.07887

PM7_Electronic_Energy_ev -37450.07267

PM7_Dipole_Debye 5.17955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev -1.143

PM7_COSMO_Area_square_ang 404.43

PM7_COSMO_Volue_cubic_ang 468.06

PM7_Electron_Affinity_ev 1.143

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 8.264

PM7_Global_Hardness_ev 4.132

PM7_Global_Softness_ev 0.2420135527589545

PM7_Chemical_Potential_ev -5.275

PM7_Electronigativity_ev 5.275

PM7_Back_Donation_Energy_ev -1.033

PM7_Electrophilicity_ev 3.3670891819941917

OPENEYE_Name 3-~{tert}-butyl-~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]benzamide

SMILES c1cc(cc(c1)C(C)(C)C)C(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C

Canonical_SMILES CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)c1cccc(c1)C(C)(C)C)C

InChI 1/C21H25N5O2/c1-6-16-12-18(27)24-20(22-16)26-17(10-13(2)25-26)23-19(28)14-8-7-9-15(11-14)21(3,4)5/h7-12H,6H2,1-5H3,(H,23,28)(H,22,24,27)/f/h23-24H

InChI_3D 1S/C21H25N5O2/c1-6-16-12-18(27)24-20(22-16)26-17(10-13(2)25-26)23-19(28)14-8-7-9-15(11-14)21(3,4)5/h7-12H,6H2,1-5H3,(H,23,28)(H,22,24,27)

AuxInfo 1/1/N:16,15,17,18,19,20,1,2,3,5,4,10,8,6,7,11,9,12,14,13,21,23,26,25,22,24,27,28/E:(3,4,5)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;;d10;s10;;s6;s8;;;;;s11s16;s7s17s18s19;d8;s11d13;s9s13s22;s12s13;s9s14;d12;d14;s1;s2;s3;s4;s5;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s25;s26;/rC:4.3327,-2.8236,0;4.1321,-1.844,0;5.2873,-3.1386,0;5.8309,-1.491,0;4.1898,1.8349,0;4.8764,-1.176,0;6.0413,-2.4739,0;3.6913,2.7017,0;3.5165,1.0935,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;4.6715,-.1972,0;4.1023,3.6133,0;.8674,-2.4976,0;7.3898,-3.9718,0;8.0165,-2.0725,0;8.6528,-3.3355,0;.8674,-1.4976,0;7.7032,-3.0222,0;2.7112,2.5013,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;3.7214,.1147,0;-.8675,1.5026,0;5.4167,.4696,0;3.9592,-3.156,0;3.6573,-1.6873,0;5.3876,-3.6284,0;6.2031,-1.157,0;4.6869,1.7811,0;-.4327,-.2506,0;4.5581,3.4078,0;3.6465,3.8188,0;4.3078,4.0691,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;6.915,-3.8152,0;7.8646,-4.1285,0;7.2332,-4.4467,0;8.4913,-2.2292,0;7.5417,-1.9159,0;8.1731,-1.5977,0;8.4961,-3.8103,0;8.8095,-2.8607,0;9.1276,-3.4922,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;3.3488,-.2187,0;

Duplicates CHEMBL5190252

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190252.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190252.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190252.sdf

Formula	C₂₁H₂₅N₅O₂
MW	379.46
InChIKey	URSRYPOQXIBGNV-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	3.4492
PSA	92.67
MR	110.203
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.31114
PM7_Total_Energy_ev	-4438.07887
PM7_Electronic_Energy_ev	-37450.07267
PM7_Dipole_Debye	5.17955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	-1.143
PM7_COSMO_Area_square_ang	404.43
PM7_COSMO_Volue_cubic_ang	468.06
PM7_Electron_Affinity_ev	1.143
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	8.264
PM7_Global_Hardness_ev	4.132
PM7_Global_Softness_ev	0.2420135527589545
PM7_Chemical_Potential_ev	-5.275
PM7_Electronigativity_ev	5.275
PM7_Back_Donation_Energy_ev	-1.033
PM7_Electrophilicity_ev	3.3670891819941917
OPENEYE_Name	3-~{tert}-butyl-~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]benzamide
SMILES	c1cc(cc(c1)C(C)(C)C)C(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C
Canonical_SMILES	CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)c1cccc(c1)C(C)(C)C)C
InChI	1/C21H25N5O2/c1-6-16-12-18(27)24-20(22-16)26-17(10-13(2)25-26)23-19(28)14-8-7-9-15(11-14)21(3,4)5/h7-12H,6H2,1-5H3,(H,23,28)(H,22,24,27)/f/h23-24H
InChI_3D	1S/C21H25N5O2/c1-6-16-12-18(27)24-20(22-16)26-17(10-13(2)25-26)23-19(28)14-8-7-9-15(11-14)21(3,4)5/h7-12H,6H2,1-5H3,(H,23,28)(H,22,24,27)
AuxInfo	1/1/N:16,15,17,18,19,20,1,2,3,5,4,10,8,6,7,11,9,12,14,13,21,23,26,25,22,24,27,28/E:(3,4,5)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;;d10;s10;;s6;s8;;;;;s11s16;s7s17s18s19;d8;s11d13;s9s13s22;s12s13;s9s14;d12;d14;s1;s2;s3;s4;s5;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s25;s26;/rC:4.3327,-2.8236,0;4.1321,-1.844,0;5.2873,-3.1386,0;5.8309,-1.491,0;4.1898,1.8349,0;4.8764,-1.176,0;6.0413,-2.4739,0;3.6913,2.7017,0;3.5165,1.0935,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;4.6715,-.1972,0;4.1023,3.6133,0;.8674,-2.4976,0;7.3898,-3.9718,0;8.0165,-2.0725,0;8.6528,-3.3355,0;.8674,-1.4976,0;7.7032,-3.0222,0;2.7112,2.5013,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;3.7214,.1147,0;-.8675,1.5026,0;5.4167,.4696,0;3.9592,-3.156,0;3.6573,-1.6873,0;5.3876,-3.6284,0;6.2031,-1.157,0;4.6869,1.7811,0;-.4327,-.2506,0;4.5581,3.4078,0;3.6465,3.8188,0;4.3078,4.0691,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;6.915,-3.8152,0;7.8646,-4.1285,0;7.2332,-4.4467,0;8.4913,-2.2292,0;7.5417,-1.9159,0;8.1731,-1.5977,0;8.4961,-3.8103,0;8.8095,-2.8607,0;9.1276,-3.4922,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;3.3488,-.2187,0;
Duplicates	CHEMBL5190252
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190252.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190252.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190252.sdf