CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185752_p0 (2527550)

Formula C₂₂H₂₀ClFN₄O₃

MW 442.88

InChIKey NMYSTDVPIGPHGZ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

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 3.26

logP 3.7972

PSA 84.42

MR 118.575

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.69098

PM7_Total_Energy_ev -5334.23086

PM7_Electronic_Energy_ev -43798.15192

PM7_Dipole_Debye 2.13612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev -1.573

PM7_COSMO_Area_square_ang 414.74

PM7_COSMO_Volue_cubic_ang 486.92

PM7_Electron_Affinity_ev 1.573

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -5.3585

PM7_Electronigativity_ev 5.3585

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 3.7925666688680493

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

SMILES c1cc(cc(c1Oc2c3c(ncn2)CN(CC3)C4=C(C(=O)NC4=O)Cl)C5CCCC5)F

Canonical_SMILES Fc1ccc(c(c1)C1CCCC1)Oc1ncnc2c1CCN(C2)C1=C(Cl)C(=O)NC1=O

InChI 1/C22H20ClFN4O3/c23-18-19(21(30)27-20(18)29)28-8-7-14-16(10-28)25-11-26-22(14)31-17-6-5-13(24)9-15(17)12-3-1-2-4-12/h5-6,9,11-12H,1-4,7-8,10H2,(H,27,29,30)/f/h27H

InChI_3D 1S/C22H20ClFN4O3/c23-18-19(21(30)27-20(18)29)28-8-7-14-16(10-28)25-11-26-22(14)31-17-6-5-13(24)9-15(17)12-3-1-2-4-12/h5-6,9,11-12H,1-4,7-8,10H2,(H,27,29,30)

AuxInfo 1/1/N:17,18,19,20,2,1,15,21,3,16,4,22,8,6,5,9,7,12,11,14,13,10,31,30,23,24,25,26,28,27,29/E:(1,2)(3,4)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;s1d5;s2d3;d6;s6;;d11;s11;s12;s6;s9;;s17;s17;s18;s15;s5s19s20;d4s9;s4d10;s13s14;s11s16s21;d13;d14;s7s10;s8;s12;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;/rC:-.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;1.5236,5.4983,0;2.4763,5.1889,0;.9333,4.6893,0;2.4746,4.1845,0;3.4735,.0022,0;1.5216,3.8806,0;.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;1.7272,5.9549,0;1.0909,5.7488,0;2.9735,5.1361,0;2.5805,5.678,0;.5621,5.0243,0;.5616,4.3549,0;2.5765,3.695,0;2.972,4.2353,0;3.6445,.472,0;3.966,-.0843,0;1.7234,3.4232,0;6.4248,-1.7849,0;

Duplicates CHEMBL5185752_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185752_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185752_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185752_p0.sdf

Formula	C₂₂H₂₀ClFN₄O₃
MW	442.88
InChIKey	NMYSTDVPIGPHGZ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
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	3.26
logP	3.7972
PSA	84.42
MR	118.575
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.69098
PM7_Total_Energy_ev	-5334.23086
PM7_Electronic_Energy_ev	-43798.15192
PM7_Dipole_Debye	2.13612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	-1.573
PM7_COSMO_Area_square_ang	414.74
PM7_COSMO_Volue_cubic_ang	486.92
PM7_Electron_Affinity_ev	1.573
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-5.3585
PM7_Electronigativity_ev	5.3585
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	3.7925666688680493
OPENEYE_Name	3-chloro-4-[4-(2-cyclopentyl-4-fluoro-phenoxy)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]pyrrole-2,5-dione
SMILES	c1cc(cc(c1Oc2c3c(ncn2)CN(CC3)C4=C(C(=O)NC4=O)Cl)C5CCCC5)F
Canonical_SMILES	Fc1ccc(c(c1)C1CCCC1)Oc1ncnc2c1CCN(C2)C1=C(Cl)C(=O)NC1=O
InChI	1/C22H20ClFN4O3/c23-18-19(21(30)27-20(18)29)28-8-7-14-16(10-28)25-11-26-22(14)31-17-6-5-13(24)9-15(17)12-3-1-2-4-12/h5-6,9,11-12H,1-4,7-8,10H2,(H,27,29,30)/f/h27H
InChI_3D	1S/C22H20ClFN4O3/c23-18-19(21(30)27-20(18)29)28-8-7-14-16(10-28)25-11-26-22(14)31-17-6-5-13(24)9-15(17)12-3-1-2-4-12/h5-6,9,11-12H,1-4,7-8,10H2,(H,27,29,30)
AuxInfo	1/1/N:17,18,19,20,2,1,15,21,3,16,4,22,8,6,5,9,7,12,11,14,13,10,31,30,23,24,25,26,28,27,29/E:(1,2)(3,4)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;s1d5;s2d3;d6;s6;;d11;s11;s12;s6;s9;;s17;s17;s18;s15;s5s19s20;d4s9;s4d10;s13s14;s11s16s21;d13;d14;s7s10;s8;s12;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;/rC:-.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;1.5236,5.4983,0;2.4763,5.1889,0;.9333,4.6893,0;2.4746,4.1845,0;3.4735,.0022,0;1.5216,3.8806,0;.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;1.7272,5.9549,0;1.0909,5.7488,0;2.9735,5.1361,0;2.5805,5.678,0;.5621,5.0243,0;.5616,4.3549,0;2.5765,3.695,0;2.972,4.2353,0;3.6445,.472,0;3.966,-.0843,0;1.7234,3.4232,0;6.4248,-1.7849,0;
Duplicates	CHEMBL5185752_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185752_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185752_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185752_p0.sdf