CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186408_t0 (2528259)

Formula C₂₄H₁₉ClN₈O

MW 470.92

InChIKey MAXOGSNYKZTYGR-AWUDZLTHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 4.4414

PSA 118.61

MR 135.458

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.31419

PM7_Total_Energy_ev -5254.17446

PM7_Electronic_Energy_ev -50038.34614

PM7_Dipole_Debye 3.31847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.488

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 419.14

PM7_COSMO_Volue_cubic_ang 518.84

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 8.488

PM7_Energy_Gap_ev 7.617

PM7_Global_Hardness_ev 3.8085

PM7_Global_Softness_ev 0.2625705658395694

PM7_Chemical_Potential_ev -4.6795

PM7_Electronigativity_ev 4.6795

PM7_Back_Donation_Energy_ev -0.952125

PM7_Electrophilicity_ev 2.8748483983195485

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

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

Canonical_SMILES C=C1CN([C@@H](C1)c1nc2cccc(c2c(=O)n1c1ccccc1)Cl)c1nc(N)nc2c1nc[nH]2

InChI 1/C24H19ClN8O/c1-13-10-17(32(11-13)22-19-20(28-12-27-19)30-24(26)31-22)21-29-16-9-5-8-15(25)18(16)23(34)33(21)14-6-3-2-4-7-14/h2-9,12,17H,1,10-11H2,(H3,26,27,28,30,31)/f/h28H,26H2

InChI_3D 1S/C24H19ClN8O/c1-13-10-17(32(11-13)22-19-20(28-12-27-19)30-24(26)31-22)21-29-16-9-5-8-15(25)18(16)23(34)33(21)14-6-3-2-4-7-14/h2-9,12,17H,1,10-11H2,(H3,26,27,28,30,31)/t17-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,6,7,8,5,22,23,9,19,13,14,12,24,10,11,15,20,16,18,17,34,32,25,29,28,26,27,31,30,33/E:(3,4)(6,7)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;s5d10;d6s7;d8s10;d11;s11;;s10;;;d19;s19;s19;s20s22;d9s11;s15d17;d16s17;s12d20;s9s15;s13s18s20;s16s23s24;s17;d18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s29;s32;s32;/rC:6.0818,-1.5031,0;5.2171,-2.0056,0;6.0847,-.5031,0;0,1.0056,0;.8679,1.5135,0;4.3466,-1.5029,0;5.2143,-.0004,0;;9.5977,2.5414,0;1.7371,0,0;8.2828,1.5788,0;1.7358,1.0056,0;4.3408,-.4978,0;.8679,-.4977,0;9.0996,.9898,0;7.3631,1.1718,0;8.0832,-.4175,0;2.6038,-.4989,0;4.9874,3.5053,0;3.4735,1.0079,0;4.6776,4.4561,0;4.4004,2.6939,0;5.9382,3.1958,0;4.9888,1.8834,0;8.5907,2.5376,0;8.9948,-.0047,0;7.2674,.1707,0;2.6012,1.5123,0;9.9124,1.5846,0;3.4748,.0023,0;5.9437,2.1954,0;7.9837,-1.4126,0;2.6037,-1.4989,0;.8676,-1.4977,0;6.5148,-1.7531,0;5.2178,-2.5056,0;6.5181,-.2537,0;-.4337,1.2543,0;.8679,2.0135,0;3.9144,-1.7541,0;5.2158,.4996,0;-.4326,-.2506,0;9.8901,2.9469,0;4.1885,4.5597,0;5.0119,4.828,0;4.0289,2.3591,0;4.0284,3.028,0;6.0414,3.685,0;6.4356,3.1452,0;5.1926,1.4268,0;10.3884,1.4318,0;8.3896,-1.7044,0;7.5279,-1.6182,0;

Duplicates CHEMBL5186408_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186408_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186408_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186408_t0.sdf

Formula	C₂₄H₁₉ClN₈O
MW	470.92
InChIKey	MAXOGSNYKZTYGR-AWUDZLTHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	4.4414
PSA	118.61
MR	135.458
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.31419
PM7_Total_Energy_ev	-5254.17446
PM7_Electronic_Energy_ev	-50038.34614
PM7_Dipole_Debye	3.31847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.488
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	419.14
PM7_COSMO_Volue_cubic_ang	518.84
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	8.488
PM7_Energy_Gap_ev	7.617
PM7_Global_Hardness_ev	3.8085
PM7_Global_Softness_ev	0.2625705658395694
PM7_Chemical_Potential_ev	-4.6795
PM7_Electronigativity_ev	4.6795
PM7_Back_Donation_Energy_ev	-0.952125
PM7_Electrophilicity_ev	2.8748483983195485
OPENEYE_Name	2-[(2~{S})-1-(2-amino-9~{H}-purin-6-yl)-4-methylene-pyrrolidin-2-yl]-5-chloro-3-phenyl-quinazolin-4-one
SMILES	c1ccc(cc1)n2c(=O)c3c(cccc3Cl)nc2C4CC(=C)CN4c5c6c(nc(n5)N)[nH]cn6
Canonical_SMILES	C=C1CN([C@@H](C1)c1nc2cccc(c2c(=O)n1c1ccccc1)Cl)c1nc(N)nc2c1nc[nH]2
InChI	1/C24H19ClN8O/c1-13-10-17(32(11-13)22-19-20(28-12-27-19)30-24(26)31-22)21-29-16-9-5-8-15(25)18(16)23(34)33(21)14-6-3-2-4-7-14/h2-9,12,17H,1,10-11H2,(H3,26,27,28,30,31)/f/h28H,26H2
InChI_3D	1S/C24H19ClN8O/c1-13-10-17(32(11-13)22-19-20(28-12-27-19)30-24(26)31-22)21-29-16-9-5-8-15(25)18(16)23(34)33(21)14-6-3-2-4-7-14/h2-9,12,17H,1,10-11H2,(H3,26,27,28,30,31)/t17-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,6,7,8,5,22,23,9,19,13,14,12,24,10,11,15,20,16,18,17,34,32,25,29,28,26,27,31,30,33/E:(3,4)(6,7)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;s5d10;d6s7;d8s10;d11;s11;;s10;;;d19;s19;s19;s20s22;d9s11;s15d17;d16s17;s12d20;s9s15;s13s18s20;s16s23s24;s17;d18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s29;s32;s32;/rC:6.0818,-1.5031,0;5.2171,-2.0056,0;6.0847,-.5031,0;0,1.0056,0;.8679,1.5135,0;4.3466,-1.5029,0;5.2143,-.0004,0;;9.5977,2.5414,0;1.7371,0,0;8.2828,1.5788,0;1.7358,1.0056,0;4.3408,-.4978,0;.8679,-.4977,0;9.0996,.9898,0;7.3631,1.1718,0;8.0832,-.4175,0;2.6038,-.4989,0;4.9874,3.5053,0;3.4735,1.0079,0;4.6776,4.4561,0;4.4004,2.6939,0;5.9382,3.1958,0;4.9888,1.8834,0;8.5907,2.5376,0;8.9948,-.0047,0;7.2674,.1707,0;2.6012,1.5123,0;9.9124,1.5846,0;3.4748,.0023,0;5.9437,2.1954,0;7.9837,-1.4126,0;2.6037,-1.4989,0;.8676,-1.4977,0;6.5148,-1.7531,0;5.2178,-2.5056,0;6.5181,-.2537,0;-.4337,1.2543,0;.8679,2.0135,0;3.9144,-1.7541,0;5.2158,.4996,0;-.4326,-.2506,0;9.8901,2.9469,0;4.1885,4.5597,0;5.0119,4.828,0;4.0289,2.3591,0;4.0284,3.028,0;6.0414,3.685,0;6.4356,3.1452,0;5.1926,1.4268,0;10.3884,1.4318,0;8.3896,-1.7044,0;7.5279,-1.6182,0;
Duplicates	CHEMBL5186408_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186408_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186408_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186408_t0.sdf