CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199425 (2542385)

Formula C₁₉H₁₆N₄O₃

MW 348.36

InChIKey JQDMMSOGPFQLQX-MPIMZMORNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.6309

PSA 94.07

MR 95.2147

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.49026

PM7_Total_Energy_ev -4179.18365

PM7_Electronic_Energy_ev -29301.1977

PM7_Dipole_Debye 6.76367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.54

PM7_LUMO_Energy_ev -1.309

PM7_COSMO_Area_square_ang 372.52

PM7_COSMO_Volue_cubic_ang 403.92

PM7_Electron_Affinity_ev 1.309

PM7_Ionization_Energy_ev 9.54

PM7_Energy_Gap_ev 8.231

PM7_Global_Hardness_ev 4.1155

PM7_Global_Softness_ev 0.2429838415745353

PM7_Chemical_Potential_ev -5.4245

PM7_Electronigativity_ev 5.4245

PM7_Back_Donation_Energy_ev -1.028875

PM7_Electrophilicity_ev 3.574924097922488

OPENEYE_Name 2-[2-(4-methoxyphenyl)-2-oxo-ethyl]-~{N}-(4-pyridyl)pyrimidine-5-carboxamide

SMILES c1cc(ccc1C(=O)Cc2ncc(cn2)C(=O)Nc3ccncc3)OC

Canonical_SMILES COc1ccc(cc1)C(=O)Cc1ncc(cn1)C(=O)Nc1ccncc1

InChI 1/C19H16N4O3/c1-26-16-4-2-13(3-5-16)17(24)10-18-21-11-14(12-22-18)19(25)23-15-6-8-20-9-7-15/h2-9,11-12H,10H2,1H3,(H,20,23,25)/f/h23H

InChI_3D 1S/C19H16N4O3/c1-26-16-4-2-13(3-5-16)17(24)10-18-21-11-14(12-22-18)19(25)23-15-6-8-20-9-7-15/h2-9,11-12H,10H2,1H3,(H,20,23,25)

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,19,9,10,11,12,13,14,16,15,17,20,21,22,23,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(11,12)(21,22)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;d9s10;s5d6;s3d4;;s11;s12;;s15s16;s7d8;s9d15;d10s15;s13s17;d16;d17;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s23;/rC:-.8728,-6.495,0;-.0118,-8.0012,0;-1.7455,-6.9939,0;-.8844,-8.5001,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7358,-3.0038,0;.0007,-3.0012,0;-.0104,-7.0012,0;.866,-2.5,0;;-1.7557,-7.999,0;.8663,-4.5049,0;.8578,-6.5049,0;.866,-1.5,0;-3.4878,-7.9916,0;.862,-5.5049,0;0,2.0104,0;1.7402,-4.0087,0;-.0035,-4.0012,0;0,-1,0;1.7216,-7.0086,0;1.7321,-1,0;-2.6239,-8.4953,0;-.87,-5.995,0;.4205,-8.2525,0;-2.1767,-6.7407,0;-.8851,-9.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1684,-2.7531,0;-.432,-2.7506,0;-3.2359,-7.5596,0;-3.7396,-8.4235,0;-3.9197,-7.7397,0;1.362,-5.5071,0;.362,-5.5028,0;-.433,-1.25,0;

Duplicates CHEMBL5199425

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199425.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199425.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199425.sdf

Formula	C₁₉H₁₆N₄O₃
MW	348.36
InChIKey	JQDMMSOGPFQLQX-MPIMZMORNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.6309
PSA	94.07
MR	95.2147
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.49026
PM7_Total_Energy_ev	-4179.18365
PM7_Electronic_Energy_ev	-29301.1977
PM7_Dipole_Debye	6.76367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.54
PM7_LUMO_Energy_ev	-1.309
PM7_COSMO_Area_square_ang	372.52
PM7_COSMO_Volue_cubic_ang	403.92
PM7_Electron_Affinity_ev	1.309
PM7_Ionization_Energy_ev	9.54
PM7_Energy_Gap_ev	8.231
PM7_Global_Hardness_ev	4.1155
PM7_Global_Softness_ev	0.2429838415745353
PM7_Chemical_Potential_ev	-5.4245
PM7_Electronigativity_ev	5.4245
PM7_Back_Donation_Energy_ev	-1.028875
PM7_Electrophilicity_ev	3.574924097922488
OPENEYE_Name	2-[2-(4-methoxyphenyl)-2-oxo-ethyl]-~{N}-(4-pyridyl)pyrimidine-5-carboxamide
SMILES	c1cc(ccc1C(=O)Cc2ncc(cn2)C(=O)Nc3ccncc3)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)Cc1ncc(cn1)C(=O)Nc1ccncc1
InChI	1/C19H16N4O3/c1-26-16-4-2-13(3-5-16)17(24)10-18-21-11-14(12-22-18)19(25)23-15-6-8-20-9-7-15/h2-9,11-12H,10H2,1H3,(H,20,23,25)/f/h23H
InChI_3D	1S/C19H16N4O3/c1-26-16-4-2-13(3-5-16)17(24)10-18-21-11-14(12-22-18)19(25)23-15-6-8-20-9-7-15/h2-9,11-12H,10H2,1H3,(H,20,23,25)
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,19,9,10,11,12,13,14,16,15,17,20,21,22,23,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(11,12)(21,22)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;d9s10;s5d6;s3d4;;s11;s12;;s15s16;s7d8;s9d15;d10s15;s13s17;d16;d17;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s23;/rC:-.8728,-6.495,0;-.0118,-8.0012,0;-1.7455,-6.9939,0;-.8844,-8.5001,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7358,-3.0038,0;.0007,-3.0012,0;-.0104,-7.0012,0;.866,-2.5,0;;-1.7557,-7.999,0;.8663,-4.5049,0;.8578,-6.5049,0;.866,-1.5,0;-3.4878,-7.9916,0;.862,-5.5049,0;0,2.0104,0;1.7402,-4.0087,0;-.0035,-4.0012,0;0,-1,0;1.7216,-7.0086,0;1.7321,-1,0;-2.6239,-8.4953,0;-.87,-5.995,0;.4205,-8.2525,0;-2.1767,-6.7407,0;-.8851,-9.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1684,-2.7531,0;-.432,-2.7506,0;-3.2359,-7.5596,0;-3.7396,-8.4235,0;-3.9197,-7.7397,0;1.362,-5.5071,0;.362,-5.5028,0;-.433,-1.25,0;
Duplicates	CHEMBL5199425
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199425.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199425.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199425.sdf