CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195991_t1 (2538747)

Formula C₂₄H₁₉ClFN₇O

MW 475.91

InChIKey PPPMDQSUFZVHKV-LELJVTLKNA-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 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.02

logP 4.6395

PSA 92.59

MR 131.486

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.25457

PM7_Total_Energy_ev -5533.3862

PM7_Electronic_Energy_ev -51740.34924

PM7_Dipole_Debye 12.42249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 408.32

PM7_COSMO_Volue_cubic_ang 516.17

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -4.9275

PM7_Electronigativity_ev 4.9275

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 3.000155226739157

OPENEYE_Name 5-chloro-2-[(2~{S},5~{S})-1-(2-fluoro-7~{H}-purin-6-yl)-5-methyl-pyrrolidin-2-yl]-3-phenyl-quinazolin-4-one

SMILES c1ccc(cc1)n2c(=O)c3c(cccc3Cl)nc2C4CCC(N4c5c6c(nc(n5)F)nc[nH]6)C

Canonical_SMILES Fc1nc2nc[nH]c2c(n1)N1[C@@H](C)CC[C@H]1c1nc2cccc(c2c(=O)n1c1ccccc1)Cl

InChI 1/C24H19ClFN7O/c1-13-10-11-17(32(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/h2-9,12-13,17H,10-11H2,1H3,(H,27,28,30,31)/f/h27H

InChI_3D 1S/C24H19ClFN7O/c1-13-10-11-17(32(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/h2-9,12-13,17H,10-11H2,1H3,(H,27,28,30,31)/t13-,17-/m0/s1

AuxInfo 1/1/N:24,1,2,3,4,6,7,8,5,21,20,9,23,13,14,12,22,10,11,15,19,16,18,17,34,33,25,29,28,26,27,31,30,32/E:(3,4)(6,7)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;s5d10;d6s7;d8s10;d11;s11;;s10;;;s20;s19s20;s21;s23;s9s11;s15d17;d16s17;s12d19;d9s15;s13s18s19;s16s22s23;d18;s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;/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;;3.03,5.0431,0;1.7371,0,0;4.6248,4.7081,0;1.7358,1.0056,0;4.9903,-.8728,0;.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;2.6037,-1.4989,0;7.05,6.4847,0;.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;2.5329,4.9896,0;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;3.6029,3.8071,0;

Duplicates CHEMBL5195991_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195991_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195991_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195991_t1.sdf

Formula	C₂₄H₁₉ClFN₇O
MW	475.91
InChIKey	PPPMDQSUFZVHKV-LELJVTLKNA-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	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.02
logP	4.6395
PSA	92.59
MR	131.486
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.25457
PM7_Total_Energy_ev	-5533.3862
PM7_Electronic_Energy_ev	-51740.34924
PM7_Dipole_Debye	12.42249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	408.32
PM7_COSMO_Volue_cubic_ang	516.17
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-4.9275
PM7_Electronigativity_ev	4.9275
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	3.000155226739157
OPENEYE_Name	5-chloro-2-[(2~{S},5~{S})-1-(2-fluoro-7~{H}-purin-6-yl)-5-methyl-pyrrolidin-2-yl]-3-phenyl-quinazolin-4-one
SMILES	c1ccc(cc1)n2c(=O)c3c(cccc3Cl)nc2C4CCC(N4c5c6c(nc(n5)F)nc[nH]6)C
Canonical_SMILES	Fc1nc2nc[nH]c2c(n1)N1[C@@H](C)CC[C@H]1c1nc2cccc(c2c(=O)n1c1ccccc1)Cl
InChI	1/C24H19ClFN7O/c1-13-10-11-17(32(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/h2-9,12-13,17H,10-11H2,1H3,(H,27,28,30,31)/f/h27H
InChI_3D	1S/C24H19ClFN7O/c1-13-10-11-17(32(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/h2-9,12-13,17H,10-11H2,1H3,(H,27,28,30,31)/t13-,17-/m0/s1
AuxInfo	1/1/N:24,1,2,3,4,6,7,8,5,21,20,9,23,13,14,12,22,10,11,15,19,16,18,17,34,33,25,29,28,26,27,31,30,32/E:(3,4)(6,7)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;s5d10;d6s7;d8s10;d11;s11;;s10;;;s20;s19s20;s21;s23;s9s11;s15d17;d16s17;s12d19;d9s15;s13s18s19;s16s22s23;d18;s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;/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;;3.03,5.0431,0;1.7371,0,0;4.6248,4.7081,0;1.7358,1.0056,0;4.9903,-.8728,0;.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;2.6037,-1.4989,0;7.05,6.4847,0;.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;2.5329,4.9896,0;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;3.6029,3.8071,0;
Duplicates	CHEMBL5195991_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195991_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195991_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195991_t1.sdf