CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188705_p0 (2530698)

Formula C₁₉H₁₂ClFN₄O₃

MW 398.78

InChIKey YPJHLQYAEGONTJ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.1209

PSA 84.42

MR 104.43

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.11702

PM7_Total_Energy_ev -4855.71204

PM7_Electronic_Energy_ev -35785.37487

PM7_Dipole_Debye 2.83271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.157

PM7_LUMO_Energy_ev -1.586

PM7_COSMO_Area_square_ang 367.37

PM7_COSMO_Volue_cubic_ang 425.78

PM7_Electron_Affinity_ev 1.586

PM7_Ionization_Energy_ev 9.157

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -5.3715

PM7_Electronigativity_ev 5.3715

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 3.8109909192973186

OPENEYE_Name 3-chloro-4-[4-(2-ethynyl-4-fluoro-phenoxy)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione

SMILES C#Cc1cc(ccc1Oc2c3c(ncn2)CN(CC3)C4=C(C(=O)NC4=O)Cl)F

Canonical_SMILES C#Cc1cc(F)ccc1Oc1ncnc2c1CCN(C2)C1=C(Cl)C(=O)NC1=O

InChI 1/C19H12ClFN4O3/c1-2-10-7-11(21)3-4-14(10)28-19-12-5-6-25(8-13(12)22-9-23-19)16-15(20)17(26)24-18(16)27/h1,3-4,7,9H,5-6,8H2,(H,24,26,27)/f/h24H

InChI_3D 1S/C19H12ClFN4O3/c1-2-10-7-11(21)3-4-14(10)28-19-12-5-6-25(8-13(12)22-9-23-19)16-15(20)17(26)24-18(16)27/h1,3-4,7,9H,5-6,8H2,(H,24,26,27)

AuxInfo 1/1/N:1,2,4,3,17,19,5,18,6,7,10,8,11,9,14,13,16,15,12,28,27,20,21,22,23,25,24,26/F:m/rA:40cCCCCCCCCCCCCCCCCCCCNNNNOOOFClHHHHHHHHHHHH/rB:t1;;d3;;;s2s5;;s3d7;s4d5;d8;s8;;d13;s13;s14;s8;s11;s17;d6s11;s6d12;s15s16;s13s18s19;d15;d16;s9s12;s10;s14;s1;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s22;/rC:1.7383,4.0053,0;.8715,3.5066,0;-.8627,1.5053,0;-1.7333,2.0079,0;-.8658,3.5104,0;0,-1.0057,0;.0048,3.0078,0;1.7358,0,0;.0019,2.0078,0;-1.7392,3.013,0;1.7371,-1.0057,0;.8679,.5078,0;4.3408,-1.5036,0;4.4466,-2.4995,0;5.2548,-1.0982,0;5.4261,-2.7089,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4735,.0022,0;.8679,-1.5035,0;;5.9277,-1.8385,0;3.4748,-1.0035,0;5.4612,-.1197,0;5.8326,-3.6225,0;.8679,1.5078,0;-2.6052,3.513,0;3.7035,-3.1686,0;2.1717,4.2547,0;-.862,1.0053,0;-2.1655,1.7566,0;-.8643,4.0104,0;-.4327,-1.2563,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.6445,.472,0;3.966,-.0843,0;6.4248,-1.7849,0;

Duplicates CHEMBL5188705_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188705_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188705_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188705_p0.sdf

Formula	C₁₉H₁₂ClFN₄O₃
MW	398.78
InChIKey	YPJHLQYAEGONTJ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.1209
PSA	84.42
MR	104.43
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.11702
PM7_Total_Energy_ev	-4855.71204
PM7_Electronic_Energy_ev	-35785.37487
PM7_Dipole_Debye	2.83271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.157
PM7_LUMO_Energy_ev	-1.586
PM7_COSMO_Area_square_ang	367.37
PM7_COSMO_Volue_cubic_ang	425.78
PM7_Electron_Affinity_ev	1.586
PM7_Ionization_Energy_ev	9.157
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-5.3715
PM7_Electronigativity_ev	5.3715
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	3.8109909192973186
OPENEYE_Name	3-chloro-4-[4-(2-ethynyl-4-fluoro-phenoxy)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione
SMILES	C#Cc1cc(ccc1Oc2c3c(ncn2)CN(CC3)C4=C(C(=O)NC4=O)Cl)F
Canonical_SMILES	C#Cc1cc(F)ccc1Oc1ncnc2c1CCN(C2)C1=C(Cl)C(=O)NC1=O
InChI	1/C19H12ClFN4O3/c1-2-10-7-11(21)3-4-14(10)28-19-12-5-6-25(8-13(12)22-9-23-19)16-15(20)17(26)24-18(16)27/h1,3-4,7,9H,5-6,8H2,(H,24,26,27)/f/h24H
InChI_3D	1S/C19H12ClFN4O3/c1-2-10-7-11(21)3-4-14(10)28-19-12-5-6-25(8-13(12)22-9-23-19)16-15(20)17(26)24-18(16)27/h1,3-4,7,9H,5-6,8H2,(H,24,26,27)
AuxInfo	1/1/N:1,2,4,3,17,19,5,18,6,7,10,8,11,9,14,13,16,15,12,28,27,20,21,22,23,25,24,26/F:m/rA:40cCCCCCCCCCCCCCCCCCCCNNNNOOOFClHHHHHHHHHHHH/rB:t1;;d3;;;s2s5;;s3d7;s4d5;d8;s8;;d13;s13;s14;s8;s11;s17;d6s11;s6d12;s15s16;s13s18s19;d15;d16;s9s12;s10;s14;s1;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s22;/rC:1.7383,4.0053,0;.8715,3.5066,0;-.8627,1.5053,0;-1.7333,2.0079,0;-.8658,3.5104,0;0,-1.0057,0;.0048,3.0078,0;1.7358,0,0;.0019,2.0078,0;-1.7392,3.013,0;1.7371,-1.0057,0;.8679,.5078,0;4.3408,-1.5036,0;4.4466,-2.4995,0;5.2548,-1.0982,0;5.4261,-2.7089,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4735,.0022,0;.8679,-1.5035,0;;5.9277,-1.8385,0;3.4748,-1.0035,0;5.4612,-.1197,0;5.8326,-3.6225,0;.8679,1.5078,0;-2.6052,3.513,0;3.7035,-3.1686,0;2.1717,4.2547,0;-.862,1.0053,0;-2.1655,1.7566,0;-.8643,4.0104,0;-.4327,-1.2563,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.6445,.472,0;3.966,-.0843,0;6.4248,-1.7849,0;
Duplicates	CHEMBL5188705_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188705_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188705_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188705_p0.sdf