CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198673 (2541597)

Formula C₂₃H₁₇ClFN₅O₂

MW 449.87

InChIKey ADOJMDVGXCWYQC-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.2328

PSA 91.84

MR 121.526

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.22386

PM7_Total_Energy_ev -5307.699

PM7_Electronic_Energy_ev -45651.17053

PM7_Dipole_Debye 1.46421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.57

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 385.39

PM7_COSMO_Volue_cubic_ang 502.38

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 9.57

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -5.382

PM7_Electronigativity_ev 5.382

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 3.458204871060172

OPENEYE_Name 4-[[3-(2-chloro-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidine-6-carbonyl)-4-fluoro-phenyl]methyl]-2~{H}-phthalazin-1-one

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4Cc5cnc(nc5CC4)Cl)F

Canonical_SMILES Clc1ncc2c(n1)CCN(C2)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C23H17ClFN5O2/c24-23-26-11-14-12-30(8-7-19(14)27-23)22(32)17-9-13(5-6-18(17)25)10-20-15-3-1-2-4-16(15)21(31)29-28-20/h1-6,9,11H,7-8,10,12H2,(H,29,31)/f/h29H

InChI_3D 1S/C23H17ClFN5O2/c24-23-26-11-14-12-30(8-7-19(14)27-23)22(32)17-9-13(5-6-18(17)25)10-20-15-3-1-2-4-16(15)21(31)29-28-20/h1-6,9,11H,7-8,10,12H2,(H,29,31)

AuxInfo 1/1/N:1,2,3,4,5,6,21,22,7,23,8,20,13,12,9,10,11,14,15,17,18,19,16,32,31,24,25,26,27,28,29,30/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d4s9;s7;d8;s5d7;s6d11;s12;;s9;s10;s11;s12;s15;s21;s13s17;s8d16;d15s16;d17;s18s26;s19s20s22;d18;d19;s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.9963,0;1.7359,-4.0015,0;3.471,-2.9965,0;6.7165,-1.8598,0;1.7371,0,0;1.7358,1.0057,0;3.4709,-4.0017,0;6.716,-2.8614,0;2.6036,-2.4989,0;2.6033,-4.5093,0;7.5891,-3.3606,0;8.4526,-1.8548,0;2.6038,-.4989,0;2.6012,1.5124,0;4.9889,-4.8724,0;5.8521,-3.3651,0;7.5982,-4.3634,0;6.7266,-4.8691,0;2.6037,-1.4989,0;7.5801,-1.3545,0;8.4613,-2.8603,0;3.4748,.0022,0;3.4735,1.0079,0;5.8535,-4.37,0;2.5985,2.5124,0;4.9917,-5.8724,0;2.6032,-5.5093,0;9.3156,-1.3497,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3034,-2.7456,0;1.3021,-4.2502,0;3.9037,-2.7459,0;6.2829,-1.6109,0;5.3599,-3.4531,0;5.6795,-2.8958,0;8.09,-4.2732,0;7.7713,-4.8324,0;7.0491,-5.2512,0;6.4066,-5.2533,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;

Duplicates CHEMBL5198673

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198673.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198673.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198673.sdf

Formula	C₂₃H₁₇ClFN₅O₂
MW	449.87
InChIKey	ADOJMDVGXCWYQC-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.2328
PSA	91.84
MR	121.526
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.22386
PM7_Total_Energy_ev	-5307.699
PM7_Electronic_Energy_ev	-45651.17053
PM7_Dipole_Debye	1.46421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.57
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	385.39
PM7_COSMO_Volue_cubic_ang	502.38
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	9.57
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-5.382
PM7_Electronigativity_ev	5.382
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	3.458204871060172
OPENEYE_Name	4-[[3-(2-chloro-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidine-6-carbonyl)-4-fluoro-phenyl]methyl]-2~{H}-phthalazin-1-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4Cc5cnc(nc5CC4)Cl)F
Canonical_SMILES	Clc1ncc2c(n1)CCN(C2)C(=O)c1cc(ccc1F)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C23H17ClFN5O2/c24-23-26-11-14-12-30(8-7-19(14)27-23)22(32)17-9-13(5-6-18(17)25)10-20-15-3-1-2-4-16(15)21(31)29-28-20/h1-6,9,11H,7-8,10,12H2,(H,29,31)/f/h29H
InChI_3D	1S/C23H17ClFN5O2/c24-23-26-11-14-12-30(8-7-19(14)27-23)22(32)17-9-13(5-6-18(17)25)10-20-15-3-1-2-4-16(15)21(31)29-28-20/h1-6,9,11H,7-8,10,12H2,(H,29,31)
AuxInfo	1/1/N:1,2,3,4,5,6,21,22,7,23,8,20,13,12,9,10,11,14,15,17,18,19,16,32,31,24,25,26,27,28,29,30/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d4s9;s7;d8;s5d7;s6d11;s12;;s9;s10;s11;s12;s15;s21;s13s17;s8d16;d15s16;d17;s18s26;s19s20s22;d18;d19;s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.9963,0;1.7359,-4.0015,0;3.471,-2.9965,0;6.7165,-1.8598,0;1.7371,0,0;1.7358,1.0057,0;3.4709,-4.0017,0;6.716,-2.8614,0;2.6036,-2.4989,0;2.6033,-4.5093,0;7.5891,-3.3606,0;8.4526,-1.8548,0;2.6038,-.4989,0;2.6012,1.5124,0;4.9889,-4.8724,0;5.8521,-3.3651,0;7.5982,-4.3634,0;6.7266,-4.8691,0;2.6037,-1.4989,0;7.5801,-1.3545,0;8.4613,-2.8603,0;3.4748,.0022,0;3.4735,1.0079,0;5.8535,-4.37,0;2.5985,2.5124,0;4.9917,-5.8724,0;2.6032,-5.5093,0;9.3156,-1.3497,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.3034,-2.7456,0;1.3021,-4.2502,0;3.9037,-2.7459,0;6.2829,-1.6109,0;5.3599,-3.4531,0;5.6795,-2.8958,0;8.09,-4.2732,0;7.7713,-4.8324,0;7.0491,-5.2512,0;6.4066,-5.2533,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9064,1.258,0;
Duplicates	CHEMBL5198673
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198673.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198673.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198673.sdf