CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193184_t0 (2535657)

Formula C₂₆H₂₃ClN₈O₂

MW 514.97

InChIKey OBKGOZSEEWQXLD-DUMDQNPKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.69

logP 4.4564

PSA 127.84

MR 146.157

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.88069

PM7_Total_Energy_ev -5848.73395

PM7_Electronic_Energy_ev -57765.29456

PM7_Dipole_Debye 2.64134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.441

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 474.62

PM7_COSMO_Volue_cubic_ang 574.83

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 8.441

PM7_Energy_Gap_ev 7.517

PM7_Global_Hardness_ev 3.7585

PM7_Global_Softness_ev 0.26606358919781825

PM7_Chemical_Potential_ev -4.6825

PM7_Electronigativity_ev 4.6825

PM7_Back_Donation_Energy_ev -0.939625

PM7_Electrophilicity_ev 2.916829353465478

OPENEYE_Name 2-[(2~{S},4~{R})-4-allyloxy-1-(2-amino-9~{H}-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-phenyl-quinazolin-4-one

SMILES c1ccc(cc1)n2c(=O)c3c(cccc3Cl)nc2C4CC(CN4c5c6c(nc(n5)N)[nH]cn6)OCC=C

Canonical_SMILES C=CCO[C@H]1CN([C@@H](C1)c1nc2cccc(c2c(=O)n1c1ccccc1)Cl)c1nc(N)nc2c1nc[nH]2

InChI 1/C26H23ClN8O2/c1-2-11-37-16-12-19(34(13-16)24-21-22(30-14-29-21)32-26(28)33-24)23-31-18-10-6-9-17(27)20(18)25(36)35(23)15-7-4-3-5-8-15/h2-10,14,16,19H,1,11-13H2,(H3,28,29,30,32,33)/f/h30H,28H2

InChI_3D 1S/C26H23ClN8O2/c1-2-11-37-16-12-19(34(13-16)24-21-22(30-14-29-21)32-26(28)33-24)23-31-18-10-6-9-17(27)20(18)25(36)35(23)15-7-4-3-5-8-15/h2-10,14,16,19H,1,11-13H2,(H3,28,29,30,32,33)/t16-,19+/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,4,6,7,8,5,26,22,23,9,13,25,14,12,24,10,11,15,19,16,18,17,37,34,27,31,30,28,29,33,32,35,36/E:(4,5)(7,8)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;s5d10;d6s7;d8s10;d11;s11;;s10;;;d20;;;s19s22;s22s23;s21;d9s11;s15d17;d16s17;s12d19;s9s15;s13s18s19;s16s23s24;s17;d18;s25s26;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s22;s22;s23;s23;s24;s25;s26;s26;s31;s34;s34;/rC:6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;;3.1102,4.2974,0;1.7371,0,0;4.705,3.9624,0;1.7358,1.0056,0;4.9903,-.8728,0;.8679,-.4977,0;4.5973,4.9637,0;5.6223,3.5503,0;6.3234,5.1481,0;2.6038,-.4989,0;3.4735,1.0079,0;10.5251,-.2336,0;10.119,.6802,0;5.3939,.9692,0;6.5995,2.0542,0;4.9888,1.8834,0;6.3898,1.0748,0;9.1246,.7854,0;3.7859,3.5508,0;5.4072,5.5503,0;6.431,4.1481,0;2.6012,1.5123,0;3.6117,5.1708,0;3.4748,.0023,0;5.7293,2.556,0;7.1302,5.739,0;2.6037,-1.4989,0;8.1301,.8907,0;.8676,-1.4977,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;-.4326,-.2506,0;2.6131,4.2439,0;11.0223,-.2862,0;10.2309,-.6379,0;10.4132,1.0845,0;5.4979,.4801,0;4.9183,.8151,0;6.803,2.5109,0;7.0749,1.8993,0;4.6939,2.2872,0;6.3899,.5748,0;9.072,.2882,0;9.1772,1.2827,0;3.4072,5.6271,0;7.076,6.2361,0;7.5877,5.5374,0;

Duplicates CHEMBL5193184_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193184_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193184_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193184_t0.sdf

Formula	C₂₆H₂₃ClN₈O₂
MW	514.97
InChIKey	OBKGOZSEEWQXLD-DUMDQNPKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.69
logP	4.4564
PSA	127.84
MR	146.157
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.88069
PM7_Total_Energy_ev	-5848.73395
PM7_Electronic_Energy_ev	-57765.29456
PM7_Dipole_Debye	2.64134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.441
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	474.62
PM7_COSMO_Volue_cubic_ang	574.83
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	8.441
PM7_Energy_Gap_ev	7.517
PM7_Global_Hardness_ev	3.7585
PM7_Global_Softness_ev	0.26606358919781825
PM7_Chemical_Potential_ev	-4.6825
PM7_Electronigativity_ev	4.6825
PM7_Back_Donation_Energy_ev	-0.939625
PM7_Electrophilicity_ev	2.916829353465478
OPENEYE_Name	2-[(2~{S},4~{R})-4-allyloxy-1-(2-amino-9~{H}-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-phenyl-quinazolin-4-one
SMILES	c1ccc(cc1)n2c(=O)c3c(cccc3Cl)nc2C4CC(CN4c5c6c(nc(n5)N)[nH]cn6)OCC=C
Canonical_SMILES	C=CCO[C@H]1CN([C@@H](C1)c1nc2cccc(c2c(=O)n1c1ccccc1)Cl)c1nc(N)nc2c1nc[nH]2
InChI	1/C26H23ClN8O2/c1-2-11-37-16-12-19(34(13-16)24-21-22(30-14-29-21)32-26(28)33-24)23-31-18-10-6-9-17(27)20(18)25(36)35(23)15-7-4-3-5-8-15/h2-10,14,16,19H,1,11-13H2,(H3,28,29,30,32,33)/f/h30H,28H2
InChI_3D	1S/C26H23ClN8O2/c1-2-11-37-16-12-19(34(13-16)24-21-22(30-14-29-21)32-26(28)33-24)23-31-18-10-6-9-17(27)20(18)25(36)35(23)15-7-4-3-5-8-15/h2-10,14,16,19H,1,11-13H2,(H3,28,29,30,32,33)/t16-,19+/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,4,6,7,8,5,26,22,23,9,13,25,14,12,24,10,11,15,19,16,18,17,37,34,27,31,30,28,29,33,32,35,36/E:(4,5)(7,8)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;s5d10;d6s7;d8s10;d11;s11;;s10;;;d20;;;s19s22;s22s23;s21;d9s11;s15d17;d16s17;s12d19;s9s15;s13s18s19;s16s23s24;s17;d18;s25s26;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s22;s22;s23;s23;s24;s25;s26;s26;s31;s34;s34;/rC:6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;;3.1102,4.2974,0;1.7371,0,0;4.705,3.9624,0;1.7358,1.0056,0;4.9903,-.8728,0;.8679,-.4977,0;4.5973,4.9637,0;5.6223,3.5503,0;6.3234,5.1481,0;2.6038,-.4989,0;3.4735,1.0079,0;10.5251,-.2336,0;10.119,.6802,0;5.3939,.9692,0;6.5995,2.0542,0;4.9888,1.8834,0;6.3898,1.0748,0;9.1246,.7854,0;3.7859,3.5508,0;5.4072,5.5503,0;6.431,4.1481,0;2.6012,1.5123,0;3.6117,5.1708,0;3.4748,.0023,0;5.7293,2.556,0;7.1302,5.739,0;2.6037,-1.4989,0;8.1301,.8907,0;.8676,-1.4977,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;-.4326,-.2506,0;2.6131,4.2439,0;11.0223,-.2862,0;10.2309,-.6379,0;10.4132,1.0845,0;5.4979,.4801,0;4.9183,.8151,0;6.803,2.5109,0;7.0749,1.8993,0;4.6939,2.2872,0;6.3899,.5748,0;9.072,.2882,0;9.1772,1.2827,0;3.4072,5.6271,0;7.076,6.2361,0;7.5877,5.5374,0;
Duplicates	CHEMBL5193184_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193184_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193184_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193184_t0.sdf