CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194260 (2536859)

Formula C₂₀H₂₀N₄O₂

MW 348.4

InChIKey XMQRUAPWYNJMMF-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 3.883

PSA 69.04

MR 100.009

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.88231

PM7_Total_Energy_ev -4061.25167

PM7_Electronic_Energy_ev -31626.05974

PM7_Dipole_Debye 1.7439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 373.47

PM7_COSMO_Volue_cubic_ang 412.33

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -4.7645

PM7_Electronigativity_ev 4.7645

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 2.983369726639506

OPENEYE_Name isopropyl 2-anilino-5,6-dihydropyrimido[5,4-g]indolizine-8-carboxylate

SMILES c1ccc(cc1)Nc2ncc3c(n2)-c4ccc(n4CC3)C(=O)OC(C)C

Canonical_SMILES CC(OC(=O)c1ccc2n1CCc1c2nc(nc1)Nc1ccccc1)C

InChI 1/C20H20N4O2/c1-13(2)26-19(25)17-9-8-16-18-14(10-11-24(16)17)12-21-20(23-18)22-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,21,22,23)/f/h22H

InChI_3D 1S/C20H20N4O2/c1-13(2)26-19(25)17-9-8-16-18-14(10-11-24(16)17)12-21-20(23-18)22-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,21,22,23)

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,16,17,8,20,9,10,12,13,11,15,14,21,24,22,23,25,26/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;d8;d4s5;s9;d6s11;d7;;s13;s9;s16;;;s18s19;s8d14;d11s14;s12s13s17;s10s14;d15;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s24;/rC:-.8762,4.5135,0;-.0072,4.0185,0;-1.7422,4.0135,0;-.0043,3.0133,0;-1.7393,3.0083,0;2.814,2.4976,0;3.817,2.5999,0;.8679,-.4978,0;1.7371,0,0;-.8704,2.5031,0;1.7358,1.0056,0;2.6012,1.5124,0;4.224,1.6775,0;0,1.0056,0;5.9345,1.308,0;2.6038,-.4989,0;3.4748,.0022,0;7.3724,.8603,0;7.7947,2.8152,0;7.5836,1.8378,0;;.8679,1.5134,0;3.4726,1.0054,0;-.8675,1.5031,0;6.2404,.3559,0;6.6061,2.0489,0;-.8776,5.0135,0;.4247,4.2704,0;-2.1756,4.2628,0;.4301,2.7658,0;-2.1724,2.7583,0;2.4806,2.8702,0;4.0684,3.0321,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;7.8612,.7547,0;6.8837,.9659,0;7.2669,.3716,0;7.306,2.9208,0;8.2835,2.7096,0;7.9003,3.3039,0;8.0723,1.7322,0;-1.2998,1.2518,0;

Duplicates CHEMBL5194260

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194260.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194260.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194260.sdf

Formula	C₂₀H₂₀N₄O₂
MW	348.4
InChIKey	XMQRUAPWYNJMMF-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	3.883
PSA	69.04
MR	100.009
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.88231
PM7_Total_Energy_ev	-4061.25167
PM7_Electronic_Energy_ev	-31626.05974
PM7_Dipole_Debye	1.7439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	373.47
PM7_COSMO_Volue_cubic_ang	412.33
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-4.7645
PM7_Electronigativity_ev	4.7645
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	2.983369726639506
OPENEYE_Name	isopropyl 2-anilino-5,6-dihydropyrimido[5,4-g]indolizine-8-carboxylate
SMILES	c1ccc(cc1)Nc2ncc3c(n2)-c4ccc(n4CC3)C(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)c1ccc2n1CCc1c2nc(nc1)Nc1ccccc1)C
InChI	1/C20H20N4O2/c1-13(2)26-19(25)17-9-8-16-18-14(10-11-24(16)17)12-21-20(23-18)22-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,21,22,23)/f/h22H
InChI_3D	1S/C20H20N4O2/c1-13(2)26-19(25)17-9-8-16-18-14(10-11-24(16)17)12-21-20(23-18)22-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,21,22,23)
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,16,17,8,20,9,10,12,13,11,15,14,21,24,22,23,25,26/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;d8;d4s5;s9;d6s11;d7;;s13;s9;s16;;;s18s19;s8d14;d11s14;s12s13s17;s10s14;d15;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s24;/rC:-.8762,4.5135,0;-.0072,4.0185,0;-1.7422,4.0135,0;-.0043,3.0133,0;-1.7393,3.0083,0;2.814,2.4976,0;3.817,2.5999,0;.8679,-.4978,0;1.7371,0,0;-.8704,2.5031,0;1.7358,1.0056,0;2.6012,1.5124,0;4.224,1.6775,0;0,1.0056,0;5.9345,1.308,0;2.6038,-.4989,0;3.4748,.0022,0;7.3724,.8603,0;7.7947,2.8152,0;7.5836,1.8378,0;;.8679,1.5134,0;3.4726,1.0054,0;-.8675,1.5031,0;6.2404,.3559,0;6.6061,2.0489,0;-.8776,5.0135,0;.4247,4.2704,0;-2.1756,4.2628,0;.4301,2.7658,0;-2.1724,2.7583,0;2.4806,2.8702,0;4.0684,3.0321,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;7.8612,.7547,0;6.8837,.9659,0;7.2669,.3716,0;7.306,2.9208,0;8.2835,2.7096,0;7.9003,3.3039,0;8.0723,1.7322,0;-1.2998,1.2518,0;
Duplicates	CHEMBL5194260
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194260.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194260.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194260.sdf