CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193902 (2536456)

Formula C₁₉H₁₇N₅O₂

MW 347.38

InChIKey FUWHSMDMCIMHEF-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 4.2678

PSA 105.92

MR 101.429

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.72813

PM7_Total_Energy_ev -4083.69502

PM7_Electronic_Energy_ev -30130.52449

PM7_Dipole_Debye 7.89844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.054

PM7_LUMO_Energy_ev -1.151

PM7_COSMO_Area_square_ang 369.49

PM7_COSMO_Volue_cubic_ang 395.38

PM7_Electron_Affinity_ev 1.151

PM7_Ionization_Energy_ev 8.054

PM7_Energy_Gap_ev 6.903

PM7_Global_Hardness_ev 3.4515

PM7_Global_Softness_ev 0.2897291032884253

PM7_Chemical_Potential_ev -4.6025

PM7_Electronigativity_ev 4.6025

PM7_Back_Donation_Energy_ev -0.862875

PM7_Electrophilicity_ev 3.0686667028828047

OPENEYE_Name ethyl 5-[(6-aminoquinazolin-4-yl)amino]-1~{H}-indole-2-carboxylate

SMILES c1cc(cc2c1ncnc2Nc3ccc4c(c3)cc([nH]4)C(=O)OCC)N

Canonical_SMILES CCOC(=O)c1[nH]c2c(c1)cc(cc2)Nc1ncnc2c1cc(N)cc2

InChI 1/C19H17N5O2/c1-2-26-19(25)17-8-11-7-13(4-6-15(11)24-17)23-18-14-9-12(20)3-5-16(14)21-10-22-18/h3-10,24H,2,20H2,1H3,(H,21,22,23)/f/h23H

InChI_3D 1S/C19H17N5O2/c1-2-26-19(25)17-8-11-7-13(4-6-15(11)24-17)23-18-14-9-12(20)3-5-16(14)21-10-22-18/h3-10,24H,2,20H2,1H3,(H,21,22,23)

AuxInfo 1/1/N:18,19,3,4,1,2,5,7,6,8,9,13,14,10,12,11,15,16,17,23,20,21,24,22,25,26/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s5s7;s6;s1d10;s2d9;s3d6;s4d5;d7;s10;s15;;s18;d8s11;s8d16;s12s15;s13;s14s16;d17;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s22;s23;s23;s24;/rC:.8679,1.5135,0;4.3398,-3.5116,0;0,1.0056,0;3.4711,-3.0048,0;4.337,-1.5,0;.8679,-.4977,0;6.1631,-1.6828,0;3.4735,1.0079,0;5.2057,-1.9954,0;1.7371,0,0;1.7358,1.0056,0;5.2071,-3.0024,0;;3.4697,-1.999,0;6.7562,-2.4968,0;2.6038,-.4989,0;7.7562,-2.4955,0;7.2528,.102,0;7.7539,-.7634,0;2.6012,1.5123,0;3.4748,.0023,0;6.1653,-3.3122,0;-.8653,-.5013,0;2.6037,-1.4989,0;8.2573,-3.3608,0;8.2551,-1.6288,0;.8679,2.0135,0;4.3405,-4.0116,0;-.4337,1.2543,0;3.0377,-3.2541,0;4.3361,-1,0;.8677,-.9977,0;6.3169,-1.207,0;3.9064,1.258,0;7.6855,.3525,0;6.8201,-.1486,0;7.0022,.5346,0;7.3212,-1.014,0;8.1866,-.5128,0;6.3205,-3.7875,0;-.8646,-1.0013,0;-1.2987,-.2519,0;2.1707,-1.7489,0;

Duplicates CHEMBL5193902

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193902.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193902.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193902.sdf

Formula	C₁₉H₁₇N₅O₂
MW	347.38
InChIKey	FUWHSMDMCIMHEF-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	4.2678
PSA	105.92
MR	101.429
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.72813
PM7_Total_Energy_ev	-4083.69502
PM7_Electronic_Energy_ev	-30130.52449
PM7_Dipole_Debye	7.89844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.054
PM7_LUMO_Energy_ev	-1.151
PM7_COSMO_Area_square_ang	369.49
PM7_COSMO_Volue_cubic_ang	395.38
PM7_Electron_Affinity_ev	1.151
PM7_Ionization_Energy_ev	8.054
PM7_Energy_Gap_ev	6.903
PM7_Global_Hardness_ev	3.4515
PM7_Global_Softness_ev	0.2897291032884253
PM7_Chemical_Potential_ev	-4.6025
PM7_Electronigativity_ev	4.6025
PM7_Back_Donation_Energy_ev	-0.862875
PM7_Electrophilicity_ev	3.0686667028828047
OPENEYE_Name	ethyl 5-[(6-aminoquinazolin-4-yl)amino]-1~{H}-indole-2-carboxylate
SMILES	c1cc(cc2c1ncnc2Nc3ccc4c(c3)cc([nH]4)C(=O)OCC)N
Canonical_SMILES	CCOC(=O)c1[nH]c2c(c1)cc(cc2)Nc1ncnc2c1cc(N)cc2
InChI	1/C19H17N5O2/c1-2-26-19(25)17-8-11-7-13(4-6-15(11)24-17)23-18-14-9-12(20)3-5-16(14)21-10-22-18/h3-10,24H,2,20H2,1H3,(H,21,22,23)/f/h23H
InChI_3D	1S/C19H17N5O2/c1-2-26-19(25)17-8-11-7-13(4-6-15(11)24-17)23-18-14-9-12(20)3-5-16(14)21-10-22-18/h3-10,24H,2,20H2,1H3,(H,21,22,23)
AuxInfo	1/1/N:18,19,3,4,1,2,5,7,6,8,9,13,14,10,12,11,15,16,17,23,20,21,24,22,25,26/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s5s7;s6;s1d10;s2d9;s3d6;s4d5;d7;s10;s15;;s18;d8s11;s8d16;s12s15;s13;s14s16;d17;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s22;s23;s23;s24;/rC:.8679,1.5135,0;4.3398,-3.5116,0;0,1.0056,0;3.4711,-3.0048,0;4.337,-1.5,0;.8679,-.4977,0;6.1631,-1.6828,0;3.4735,1.0079,0;5.2057,-1.9954,0;1.7371,0,0;1.7358,1.0056,0;5.2071,-3.0024,0;;3.4697,-1.999,0;6.7562,-2.4968,0;2.6038,-.4989,0;7.7562,-2.4955,0;7.2528,.102,0;7.7539,-.7634,0;2.6012,1.5123,0;3.4748,.0023,0;6.1653,-3.3122,0;-.8653,-.5013,0;2.6037,-1.4989,0;8.2573,-3.3608,0;8.2551,-1.6288,0;.8679,2.0135,0;4.3405,-4.0116,0;-.4337,1.2543,0;3.0377,-3.2541,0;4.3361,-1,0;.8677,-.9977,0;6.3169,-1.207,0;3.9064,1.258,0;7.6855,.3525,0;6.8201,-.1486,0;7.0022,.5346,0;7.3212,-1.014,0;8.1866,-.5128,0;6.3205,-3.7875,0;-.8646,-1.0013,0;-1.2987,-.2519,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5193902
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193902.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193902.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193902.sdf