CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192342 (2534715)

Formula C₁₉H₂₁N₅O₄

MW 383.41

InChIKey ABLXDHBWUCANGS-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 2.1344

PSA 111.13

MR 103.317

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.72324

PM7_Total_Energy_ev -4727.81991

PM7_Electronic_Energy_ev -37425.11126

PM7_Dipole_Debye 3.97946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.446

PM7_LUMO_Energy_ev -1.211

PM7_COSMO_Area_square_ang 398.97

PM7_COSMO_Volue_cubic_ang 447.57

PM7_Electron_Affinity_ev 1.211

PM7_Ionization_Energy_ev 9.446

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -5.3285

PM7_Electronigativity_ev 5.3285

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 3.447833910139648

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

SMILES c1cc(ccc1C(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C)OCOC

Canonical_SMILES COCOc1ccc(cc1)C(=O)Nc1cc(nn1c1nc(CC)cc(=O)[nH]1)C

InChI 1/C19H21N5O4/c1-4-14-10-17(25)22-19(20-14)24-16(9-12(2)23-24)21-18(26)13-5-7-15(8-6-13)28-11-27-3/h5-10H,4,11H2,1-3H3,(H,21,26)(H,20,22,25)/f/h21-22H

InChI_3D 1S/C19H21N5O4/c1-4-14-10-17(25)22-19(20-14)24-16(9-12(2)23-24)21-18(26)13-5-7-15(8-6-13)28-11-27-3/h5-10H,4,11H2,1-3H3,(H,21,26)(H,20,22,25)

AuxInfo 1/1/N:16,15,17,18,1,2,3,4,5,10,19,8,6,11,7,9,12,14,13,21,24,23,20,22,25,26,28,27/E:(5,6)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;d10;s10;;s6;s8;;;s11s16;;d8;s11d13;s9s13s20;s12s13;s9s14;d12;d14;s7s19;s17s19;s1;s2;s3;s4;s5;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;/rC:.4877,4.5089,0;1.6521,5.7951,0;-.2575,5.1835,0;.9069,6.4697,0;3.6908,2.705,0;1.4387,4.8181,0;-.0517,6.1673,0;4.1872,1.837,0;2.7108,2.4983,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.1801,4.147,0;5.1816,1.7314,0;.8674,-2.4976,0;-3.6487,5.9191,0;.8674,-1.4976,0;-1.7449,6.532,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;1.9695,3.1694,0;-.8675,1.5026,0;3.1319,4.4534,0;-.793,6.8385,0;-2.6968,6.2256,0;.3831,4.0199,0;2.1283,5.9476,0;-.733,5.0289,0;1.0136,6.9582,0;3.8954,3.1612,0;-.4327,-.2506,0;5.2344,2.2286,0;5.1288,1.2342,0;5.6788,1.6786,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;-3.4954,5.4432,0;-3.8019,6.3951,0;-4.1246,5.7659,0;1.3674,-1.4976,0;.3674,-1.4976,0;-1.5917,6.0561,0;-1.8981,7.008,0;.8674,2.0126,0;1.4936,3.0162,0;

Duplicates CHEMBL5192342

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192342.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192342.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192342.sdf

Formula	C₁₉H₂₁N₅O₄
MW	383.41
InChIKey	ABLXDHBWUCANGS-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	2.1344
PSA	111.13
MR	103.317
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.72324
PM7_Total_Energy_ev	-4727.81991
PM7_Electronic_Energy_ev	-37425.11126
PM7_Dipole_Debye	3.97946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.446
PM7_LUMO_Energy_ev	-1.211
PM7_COSMO_Area_square_ang	398.97
PM7_COSMO_Volue_cubic_ang	447.57
PM7_Electron_Affinity_ev	1.211
PM7_Ionization_Energy_ev	9.446
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-5.3285
PM7_Electronigativity_ev	5.3285
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	3.447833910139648
OPENEYE_Name	~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]-4-(methoxymethoxy)benzamide
SMILES	c1cc(ccc1C(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C)OCOC
Canonical_SMILES	COCOc1ccc(cc1)C(=O)Nc1cc(nn1c1nc(CC)cc(=O)[nH]1)C
InChI	1/C19H21N5O4/c1-4-14-10-17(25)22-19(20-14)24-16(9-12(2)23-24)21-18(26)13-5-7-15(8-6-13)28-11-27-3/h5-10H,4,11H2,1-3H3,(H,21,26)(H,20,22,25)/f/h21-22H
InChI_3D	1S/C19H21N5O4/c1-4-14-10-17(25)22-19(20-14)24-16(9-12(2)23-24)21-18(26)13-5-7-15(8-6-13)28-11-27-3/h5-10H,4,11H2,1-3H3,(H,21,26)(H,20,22,25)
AuxInfo	1/1/N:16,15,17,18,1,2,3,4,5,10,19,8,6,11,7,9,12,14,13,21,24,23,20,22,25,26,28,27/E:(5,6)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;d10;s10;;s6;s8;;;s11s16;;d8;s11d13;s9s13s20;s12s13;s9s14;d12;d14;s7s19;s17s19;s1;s2;s3;s4;s5;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;/rC:.4877,4.5089,0;1.6521,5.7951,0;-.2575,5.1835,0;.9069,6.4697,0;3.6908,2.705,0;1.4387,4.8181,0;-.0517,6.1673,0;4.1872,1.837,0;2.7108,2.4983,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.1801,4.147,0;5.1816,1.7314,0;.8674,-2.4976,0;-3.6487,5.9191,0;.8674,-1.4976,0;-1.7449,6.532,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;1.9695,3.1694,0;-.8675,1.5026,0;3.1319,4.4534,0;-.793,6.8385,0;-2.6968,6.2256,0;.3831,4.0199,0;2.1283,5.9476,0;-.733,5.0289,0;1.0136,6.9582,0;3.8954,3.1612,0;-.4327,-.2506,0;5.2344,2.2286,0;5.1288,1.2342,0;5.6788,1.6786,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;-3.4954,5.4432,0;-3.8019,6.3951,0;-4.1246,5.7659,0;1.3674,-1.4976,0;.3674,-1.4976,0;-1.5917,6.0561,0;-1.8981,7.008,0;.8674,2.0126,0;1.4936,3.0162,0;
Duplicates	CHEMBL5192342
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192342.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192342.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192342.sdf