CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188211_t0 (2530168)

Formula C₂₄H₂₀ClFN₈O

MW 490.93

InChIKey JJOLDUKDYUYQFP-PDBGNUNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 60

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

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 4.25

logP 4.8029

PSA 118.61

MR 135.89

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.25326

PM7_Total_Energy_ev -5734.04974

PM7_Electronic_Energy_ev -54766.43106

PM7_Dipole_Debye 4.80004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.36

PM7_LUMO_Energy_ev -1.06

PM7_COSMO_Area_square_ang 420.79

PM7_COSMO_Volue_cubic_ang 529.12

PM7_Electron_Affinity_ev 1.06

PM7_Ionization_Energy_ev 8.36

PM7_Energy_Gap_ev 7.3

PM7_Global_Hardness_ev 3.65

PM7_Global_Softness_ev 0.273972602739726

PM7_Chemical_Potential_ev -4.71

PM7_Electronigativity_ev 4.71

PM7_Back_Donation_Energy_ev -0.9125

PM7_Electrophilicity_ev 3.038917808219178

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

SMILES c1cc2c(c(c1)Cl)c(=O)n(c(n2)C3CCC(N3c4c5c(nc(n4)N)[nH]cn5)C)c6cccc(c6)F

Canonical_SMILES Fc1cccc(c1)n1c(nc2c(c1=O)c(Cl)ccc2)[C@@H]1CC[C@@H](N1c1nc(N)nc2c1nc[nH]2)C

InChI 1/C24H20ClFN8O/c1-12-8-9-17(33(12)22-19-20(29-11-28-19)31-24(27)32-22)21-30-16-7-3-6-15(25)18(16)23(35)34(21)14-5-2-4-13(26)10-14/h2-7,10-12,17H,8-9H2,1H3,(H3,27,28,29,31,32)/f/h29H,27H2

InChI_3D 1S/C24H20ClFN8O/c1-12-8-9-17(33(12)22-19-20(29-11-28-19)31-24(27)32-22)21-30-16-7-3-6-15(25)18(16)23(35)34(21)14-5-2-4-13(26)10-14/h2-7,10-12,17H,8-9H2,1H3,(H3,27,28,29,31,32)/t12-,17-/m0/s1

AuxInfo 1/1/N:24,2,1,5,4,6,3,21,20,7,8,23,13,12,14,11,22,9,10,15,19,16,18,17,35,34,32,25,29,28,26,27,31,30,33/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFClHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;;;s3d9;s4d7;d5s7;d6s9;d10;s10;;s9;;;s20;s19s20;s21;s23;d8s10;s15d17;d16s17;s11d19;s8s15;s12s18s19;s16s22s23;s17;d18;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s23;s24;s24;s24;s29;s32;s32;/rC:0,1.0056,0;5.8555,-2.3767,0;.8679,1.5135,0;4.9917,-1.8728,0;6.7268,-1.8754,0;;5.8616,-.3715,0;3.03,5.0431,0;1.7371,0,0;4.6248,4.7081,0;1.7358,1.0056,0;4.9903,-.8728,0;6.7342,-.8703,0;.8679,-.4977,0;4.517,5.7094,0;5.5421,4.296,0;6.2432,5.8938,0;2.6038,-.4989,0;3.4735,1.0079,0;5.3939,.9692,0;6.3898,1.0748,0;4.9888,1.8834,0;6.5995,2.0542,0;7.3116,3.6528,0;3.7057,4.2965,0;5.327,6.296,0;6.3508,4.8938,0;2.6012,1.5123,0;3.5314,5.9165,0;3.4748,.0023,0;5.7293,2.556,0;7.05,6.4847,0;2.6037,-1.4989,0;7.601,-.3716,0;.8676,-1.4977,0;-.4337,1.2543,0;5.854,-2.8767,0;.8679,2.0135,0;4.5583,-2.1222,0;7.1587,-2.1274,0;-.4326,-.2506,0;5.8609,.1285,0;2.5329,4.9896,0;5.4979,.4801,0;4.9183,.8151,0;6.8871,1.0222,0;6.3899,.5748,0;4.6939,2.2872,0;7.0749,1.8993,0;6.8548,3.8562,0;7.7683,3.4493,0;7.515,4.1095,0;3.327,6.3728,0;7.5075,6.2831,0;6.9958,6.9818,0;

Duplicates CHEMBL5188211_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188211_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188211_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188211_t0.sdf

Formula	C₂₄H₂₀ClFN₈O
MW	490.93
InChIKey	JJOLDUKDYUYQFP-PDBGNUNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	60
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
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	4.25
logP	4.8029
PSA	118.61
MR	135.89
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.25326
PM7_Total_Energy_ev	-5734.04974
PM7_Electronic_Energy_ev	-54766.43106
PM7_Dipole_Debye	4.80004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.36
PM7_LUMO_Energy_ev	-1.06
PM7_COSMO_Area_square_ang	420.79
PM7_COSMO_Volue_cubic_ang	529.12
PM7_Electron_Affinity_ev	1.06
PM7_Ionization_Energy_ev	8.36
PM7_Energy_Gap_ev	7.3
PM7_Global_Hardness_ev	3.65
PM7_Global_Softness_ev	0.273972602739726
PM7_Chemical_Potential_ev	-4.71
PM7_Electronigativity_ev	4.71
PM7_Back_Donation_Energy_ev	-0.9125
PM7_Electrophilicity_ev	3.038917808219178
OPENEYE_Name	2-[(2~{S},5~{S})-1-(2-amino-9~{H}-purin-6-yl)-5-methyl-pyrrolidin-2-yl]-5-chloro-3-(3-fluorophenyl)quinazolin-4-one
SMILES	c1cc2c(c(c1)Cl)c(=O)n(c(n2)C3CCC(N3c4c5c(nc(n4)N)[nH]cn5)C)c6cccc(c6)F
Canonical_SMILES	Fc1cccc(c1)n1c(nc2c(c1=O)c(Cl)ccc2)[C@@H]1CC[C@@H](N1c1nc(N)nc2c1nc[nH]2)C
InChI	1/C24H20ClFN8O/c1-12-8-9-17(33(12)22-19-20(29-11-28-19)31-24(27)32-22)21-30-16-7-3-6-15(25)18(16)23(35)34(21)14-5-2-4-13(26)10-14/h2-7,10-12,17H,8-9H2,1H3,(H3,27,28,29,31,32)/f/h29H,27H2
InChI_3D	1S/C24H20ClFN8O/c1-12-8-9-17(33(12)22-19-20(29-11-28-19)31-24(27)32-22)21-30-16-7-3-6-15(25)18(16)23(35)34(21)14-5-2-4-13(26)10-14/h2-7,10-12,17H,8-9H2,1H3,(H3,27,28,29,31,32)/t12-,17-/m0/s1
AuxInfo	1/1/N:24,2,1,5,4,6,3,21,20,7,8,23,13,12,14,11,22,9,10,15,19,16,18,17,35,34,32,25,29,28,26,27,31,30,33/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFClHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;;;s3d9;s4d7;d5s7;d6s9;d10;s10;;s9;;;s20;s19s20;s21;s23;d8s10;s15d17;d16s17;s11d19;s8s15;s12s18s19;s16s22s23;s17;d18;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s23;s24;s24;s24;s29;s32;s32;/rC:0,1.0056,0;5.8555,-2.3767,0;.8679,1.5135,0;4.9917,-1.8728,0;6.7268,-1.8754,0;;5.8616,-.3715,0;3.03,5.0431,0;1.7371,0,0;4.6248,4.7081,0;1.7358,1.0056,0;4.9903,-.8728,0;6.7342,-.8703,0;.8679,-.4977,0;4.517,5.7094,0;5.5421,4.296,0;6.2432,5.8938,0;2.6038,-.4989,0;3.4735,1.0079,0;5.3939,.9692,0;6.3898,1.0748,0;4.9888,1.8834,0;6.5995,2.0542,0;7.3116,3.6528,0;3.7057,4.2965,0;5.327,6.296,0;6.3508,4.8938,0;2.6012,1.5123,0;3.5314,5.9165,0;3.4748,.0023,0;5.7293,2.556,0;7.05,6.4847,0;2.6037,-1.4989,0;7.601,-.3716,0;.8676,-1.4977,0;-.4337,1.2543,0;5.854,-2.8767,0;.8679,2.0135,0;4.5583,-2.1222,0;7.1587,-2.1274,0;-.4326,-.2506,0;5.8609,.1285,0;2.5329,4.9896,0;5.4979,.4801,0;4.9183,.8151,0;6.8871,1.0222,0;6.3899,.5748,0;4.6939,2.2872,0;7.0749,1.8993,0;6.8548,3.8562,0;7.7683,3.4493,0;7.515,4.1095,0;3.327,6.3728,0;7.5075,6.2831,0;6.9958,6.9818,0;
Duplicates	CHEMBL5188211_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188211_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188211_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188211_t0.sdf