CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195991_t0 (2538746)

Formula C₂₄H₁₉ClFN₇O

MW 475.91

InChIKey PPPMDQSUFZVHKV-LBOYIXSDNA-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 56.92859

PM7_Total_Energy_ev -5533.92471

PM7_Electronic_Energy_ev -51647.90892

PM7_Dipole_Debye 7.05623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -0.814

PM7_COSMO_Area_square_ang 412.27

PM7_COSMO_Volue_cubic_ang 517.98

PM7_Electron_Affinity_ev 0.814

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 8.05

PM7_Global_Hardness_ev 4.025

PM7_Global_Softness_ev 0.2484472049689441

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -1.00625

PM7_Electrophilicity_ev 2.9088100621118014

OPENEYE_Name 5-chloro-2-[(2~{S},5~{S})-1-(2-fluoro-9~{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)[nH]cn6)C

Canonical_SMILES Fc1nc2[nH]cnc2c(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/h28H

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;d9s11;s15d17;d16s17;s12d19;s9s15;s13s18s19;s16s22s23;d18;s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s23;s24;s24;s24;s29;/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;;9.5972,2.5152,0;1.7371,0,0;8.2771,1.5598,0;1.7358,1.0056,0;4.3408,-.4978,0;.8679,-.4977,0;9.0908,.9663,0;7.3553,1.1578,0;8.0668,-.4355,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3991,2.691,0;4.988,3.501,0;4.9888,1.8834,0;5.9412,3.1935,0;6.9358,3.0898,0;8.5902,2.5169,0;8.9805,-.0276,0;7.2541,.1572,0;2.6012,1.5123,0;9.9067,1.5568,0;3.4748,.0023,0;5.9413,2.189,0;2.6037,-1.4989,0;7.9618,-1.43,0;.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;9.8918,2.9192,0;4.0274,3.0253,0;4.0281,2.3559,0;5.1908,3.9581,0;4.5549,3.7508,0;5.1914,1.4263,0;6.0445,3.6828,0;6.884,2.5925,0;6.9877,3.5871,0;7.4331,3.0379,0;10.3819,1.4014,0;

Duplicates CHEMBL5195991_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195991_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195991_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195991_t0.sdf

Formula	C₂₄H₁₉ClFN₇O
MW	475.91
InChIKey	PPPMDQSUFZVHKV-LBOYIXSDNA-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	56.92859
PM7_Total_Energy_ev	-5533.92471
PM7_Electronic_Energy_ev	-51647.90892
PM7_Dipole_Debye	7.05623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-0.814
PM7_COSMO_Area_square_ang	412.27
PM7_COSMO_Volue_cubic_ang	517.98
PM7_Electron_Affinity_ev	0.814
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	8.05
PM7_Global_Hardness_ev	4.025
PM7_Global_Softness_ev	0.2484472049689441
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-1.00625
PM7_Electrophilicity_ev	2.9088100621118014
OPENEYE_Name	5-chloro-2-[(2~{S},5~{S})-1-(2-fluoro-9~{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)[nH]cn6)C
Canonical_SMILES	Fc1nc2[nH]cnc2c(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/h28H
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;d9s11;s15d17;d16s17;s12d19;s9s15;s13s18s19;s16s22s23;d18;s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s23;s24;s24;s24;s29;/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;;9.5972,2.5152,0;1.7371,0,0;8.2771,1.5598,0;1.7358,1.0056,0;4.3408,-.4978,0;.8679,-.4977,0;9.0908,.9663,0;7.3553,1.1578,0;8.0668,-.4355,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3991,2.691,0;4.988,3.501,0;4.9888,1.8834,0;5.9412,3.1935,0;6.9358,3.0898,0;8.5902,2.5169,0;8.9805,-.0276,0;7.2541,.1572,0;2.6012,1.5123,0;9.9067,1.5568,0;3.4748,.0023,0;5.9413,2.189,0;2.6037,-1.4989,0;7.9618,-1.43,0;.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;9.8918,2.9192,0;4.0274,3.0253,0;4.0281,2.3559,0;5.1908,3.9581,0;4.5549,3.7508,0;5.1914,1.4263,0;6.0445,3.6828,0;6.884,2.5925,0;6.9877,3.5871,0;7.4331,3.0379,0;10.3819,1.4014,0;
Duplicates	CHEMBL5195991_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195991_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195991_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195991_t0.sdf