CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199279_t1 (2542238)

Formula C₂₀H₂₀N₄O₃

MW 364.4

InChIKey TZJCMWPZBUNFGB-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.9403

PSA 84.75

MR 104.959

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.33022

PM7_Total_Energy_ev -4353.68372

PM7_Electronic_Energy_ev -34835.67168

PM7_Dipole_Debye 5.37977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.46

PM7_LUMO_Energy_ev -1.691

PM7_COSMO_Area_square_ang 381.7

PM7_COSMO_Volue_cubic_ang 431.96

PM7_Electron_Affinity_ev 1.691

PM7_Ionization_Energy_ev 8.46

PM7_Energy_Gap_ev 6.769

PM7_Global_Hardness_ev 3.3845

PM7_Global_Softness_ev 0.2954646181119811

PM7_Chemical_Potential_ev -5.0755

PM7_Electronigativity_ev 5.0755

PM7_Back_Donation_Energy_ev -0.846125

PM7_Electrophilicity_ev 3.8056877308317327

OPENEYE_Name 3-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]-~{N}-oxo-propanamide

SMILES c1ccc2c(c1)c(nc(n2)C)N(c3ccc(c(c3)CCC(=O)N=O)OC)C

Canonical_SMILES O=NC(=O)CCc1cc(ccc1OC)N(c1nc(C)nc2c1cccc2)C

InChI 1/C20H20N4O3/c1-13-21-17-7-5-4-6-16(17)20(22-13)24(2)15-9-10-18(27-3)14(12-15)8-11-19(25)23-26/h4-7,9-10,12H,8,11H2,1-3H3

InChI_3D 1S/C20H20N4O3/c1-13-21-17-7-5-4-6-16(17)20(22-13)24(2)15-9-10-18(27-3)14(12-15)8-11-19(25)23-26/h4-7,9-10,12H,8,11H2,1-3H3

AuxInfo 1/0/N:18,19,20,1,2,3,4,15,5,6,16,7,14,9,11,8,10,12,17,13,21,22,23,24,25,26,27/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d7;s6d9;s8;;s9;s15;s16;s14;;;s10d14;d13s14;s17;s11s13s19;d17;d23;s12s20;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;3.4667,-3.749,0;4.3372,-4.2517,0;4.3343,-2.2465,0;1.7371,0,0;5.2048,-2.7492,0;1.7358,1.0056,0;3.4697,-2.749,0;5.2106,-3.7543,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0694,-2.2467,0;6.934,-1.7442,0;7.7985,-1.2417,0;4.3394,1.5082,0;1.7376,-2.7488,0;6.0765,-5.2544,0;2.6012,1.5123,0;3.4748,.0023,0;8.666,-1.7392,0;2.6037,-2.2489,0;7.7957,-.2417,0;9.5306,-1.2367,0;6.0766,-4.2544,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.0333,-3.9983,0;4.3357,-4.7517,0;4.3336,-1.7465,0;6.3206,-2.679,0;5.8181,-1.8144,0;7.1852,-2.1765,0;6.6827,-1.3119,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;1.4876,-2.3158,0;1.9876,-3.1819,0;1.3046,-2.9988,0;6.5765,-5.2544,0;5.5765,-5.2543,0;6.0765,-5.7544,0;

Duplicates CHEMBL5199279_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199279_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199279_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199279_t1.sdf

Formula	C₂₀H₂₀N₄O₃
MW	364.4
InChIKey	TZJCMWPZBUNFGB-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.9403
PSA	84.75
MR	104.959
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.33022
PM7_Total_Energy_ev	-4353.68372
PM7_Electronic_Energy_ev	-34835.67168
PM7_Dipole_Debye	5.37977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.46
PM7_LUMO_Energy_ev	-1.691
PM7_COSMO_Area_square_ang	381.7
PM7_COSMO_Volue_cubic_ang	431.96
PM7_Electron_Affinity_ev	1.691
PM7_Ionization_Energy_ev	8.46
PM7_Energy_Gap_ev	6.769
PM7_Global_Hardness_ev	3.3845
PM7_Global_Softness_ev	0.2954646181119811
PM7_Chemical_Potential_ev	-5.0755
PM7_Electronigativity_ev	5.0755
PM7_Back_Donation_Energy_ev	-0.846125
PM7_Electrophilicity_ev	3.8056877308317327
OPENEYE_Name	3-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]-~{N}-oxo-propanamide
SMILES	c1ccc2c(c1)c(nc(n2)C)N(c3ccc(c(c3)CCC(=O)N=O)OC)C
Canonical_SMILES	O=NC(=O)CCc1cc(ccc1OC)N(c1nc(C)nc2c1cccc2)C
InChI	1/C20H20N4O3/c1-13-21-17-7-5-4-6-16(17)20(22-13)24(2)15-9-10-18(27-3)14(12-15)8-11-19(25)23-26/h4-7,9-10,12H,8,11H2,1-3H3
InChI_3D	1S/C20H20N4O3/c1-13-21-17-7-5-4-6-16(17)20(22-13)24(2)15-9-10-18(27-3)14(12-15)8-11-19(25)23-26/h4-7,9-10,12H,8,11H2,1-3H3
AuxInfo	1/0/N:18,19,20,1,2,3,4,15,5,6,16,7,14,9,11,8,10,12,17,13,21,22,23,24,25,26,27/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d7;s6d9;s8;;s9;s15;s16;s14;;;s10d14;d13s14;s17;s11s13s19;d17;d23;s12s20;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;3.4667,-3.749,0;4.3372,-4.2517,0;4.3343,-2.2465,0;1.7371,0,0;5.2048,-2.7492,0;1.7358,1.0056,0;3.4697,-2.749,0;5.2106,-3.7543,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0694,-2.2467,0;6.934,-1.7442,0;7.7985,-1.2417,0;4.3394,1.5082,0;1.7376,-2.7488,0;6.0765,-5.2544,0;2.6012,1.5123,0;3.4748,.0023,0;8.666,-1.7392,0;2.6037,-2.2489,0;7.7957,-.2417,0;9.5306,-1.2367,0;6.0766,-4.2544,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.0333,-3.9983,0;4.3357,-4.7517,0;4.3336,-1.7465,0;6.3206,-2.679,0;5.8181,-1.8144,0;7.1852,-2.1765,0;6.6827,-1.3119,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;1.4876,-2.3158,0;1.9876,-3.1819,0;1.3046,-2.9988,0;6.5765,-5.2544,0;5.5765,-5.2543,0;6.0765,-5.7544,0;
Duplicates	CHEMBL5199279_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199279_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199279_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199279_t1.sdf