CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191955_p0 (2534309)

Formula C₁₈H₁₁ClFN₅O₃

MW 399.77

InChIKey VUZVRYQHEQHYFA-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 2.01128

PSA 108.21

MR 101.21

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.83907

PM7_Total_Energy_ev -4906.4426

PM7_Electronic_Energy_ev -35718.80997

PM7_Dipole_Debye 6.34892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -1.561

PM7_COSMO_Area_square_ang 365

PM7_COSMO_Volue_cubic_ang 419.52

PM7_Electron_Affinity_ev 1.561

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -5.351

PM7_Electronigativity_ev 5.351

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 3.777467150395778

OPENEYE_Name 2-[[7-(4-chloro-2,5-dioxo-pyrrol-3-yl)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-4-yl]oxy]-5-fluoro-benzonitrile

SMILES C(#N)c1cc(ccc1Oc2c3c(ncn2)CN(CC3)C4=C(C(=O)NC4=O)Cl)F

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

InChI 1/C18H11ClFN5O3/c19-14-15(17(27)24-16(14)26)25-4-3-11-12(7-25)22-8-23-18(11)28-13-2-1-10(20)5-9(13)6-21/h1-2,5,8H,3-4,7H2,(H,24,26,27)/f/h24H

InChI_3D 1S/C18H11ClFN5O3/c19-14-15(17(27)24-16(14)26)25-4-3-11-12(7-25)22-8-23-18(11)28-13-2-1-10(20)5-9(13)6-21/h1-2,5,8H,3-4,7H2,(H,24,26,27)

AuxInfo 1/1/N:3,2,16,18,4,1,17,5,6,9,7,10,8,13,12,15,14,11,28,27,19,20,21,22,23,25,24,26/F:m/rA:39cCCCCCCCCCCCCCCCCCCNNNNNOOOFClHHHHHHHHHHH/rB:;d2;;;s1s4;;s2d6;s3d4;d7;s7;;d12;s12;s13;s7;s10;s16;t1;d5s10;s5d11;s14s15;s12s17s18;d14;d15;s8s11;s9;s13;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s22;/rC:.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;1.7383,4.0053,0;.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;-.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 CHEMBL5191955_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191955_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191955_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191955_p0.sdf

Formula	C₁₈H₁₁ClFN₅O₃
MW	399.77
InChIKey	VUZVRYQHEQHYFA-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	2.01128
PSA	108.21
MR	101.21
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.83907
PM7_Total_Energy_ev	-4906.4426
PM7_Electronic_Energy_ev	-35718.80997
PM7_Dipole_Debye	6.34892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-1.561
PM7_COSMO_Area_square_ang	365
PM7_COSMO_Volue_cubic_ang	419.52
PM7_Electron_Affinity_ev	1.561
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-5.351
PM7_Electronigativity_ev	5.351
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	3.777467150395778
OPENEYE_Name	2-[[7-(4-chloro-2,5-dioxo-pyrrol-3-yl)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-4-yl]oxy]-5-fluoro-benzonitrile
SMILES	C(#N)c1cc(ccc1Oc2c3c(ncn2)CN(CC3)C4=C(C(=O)NC4=O)Cl)F
Canonical_SMILES	N#Cc1cc(F)ccc1Oc1ncnc2c1CCN(C2)C1=C(Cl)C(=O)NC1=O
InChI	1/C18H11ClFN5O3/c19-14-15(17(27)24-16(14)26)25-4-3-11-12(7-25)22-8-23-18(11)28-13-2-1-10(20)5-9(13)6-21/h1-2,5,8H,3-4,7H2,(H,24,26,27)/f/h24H
InChI_3D	1S/C18H11ClFN5O3/c19-14-15(17(27)24-16(14)26)25-4-3-11-12(7-25)22-8-23-18(11)28-13-2-1-10(20)5-9(13)6-21/h1-2,5,8H,3-4,7H2,(H,24,26,27)
AuxInfo	1/1/N:3,2,16,18,4,1,17,5,6,9,7,10,8,13,12,15,14,11,28,27,19,20,21,22,23,25,24,26/F:m/rA:39cCCCCCCCCCCCCCCCCCCNNNNNOOOFClHHHHHHHHHHH/rB:;d2;;;s1s4;;s2d6;s3d4;d7;s7;;d12;s12;s13;s7;s10;s16;t1;d5s10;s5d11;s14s15;s12s17s18;d14;d15;s8s11;s9;s13;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s22;/rC:.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;1.7383,4.0053,0;.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;-.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	CHEMBL5191955_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191955_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191955_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191955_p0.sdf