CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198082_p0 (2540994)

Formula C₂₁H₂₀F₂N₈O

MW 438.44

InChIKey IAMLJLCHDDELOT-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 4.0232

PSA 117.87

MR 119.464

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.11553

PM7_Total_Energy_ev -5562.15353

PM7_Electronic_Energy_ev -45294.91882

PM7_Dipole_Debye 5.11163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.251

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 429.62

PM7_COSMO_Volue_cubic_ang 484.05

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 8.251

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -4.4585

PM7_Electronigativity_ev 4.4585

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 2.620728048780488

OPENEYE_Name 4-[3-(2-amino-1-fluoro-ethylidene)azetidin-1-yl]-6-fluoro-~{N}-methyl-2-(2-methylpyrimidin-5-yl)oxy-9~{H}-pyrimido[4,5-b]indol-8-amine

SMILES c1c2c3c(nc(nc3N4CC(=C(CN)F)C4)Oc5cnc(nc5)C)[nH]c2c(cc1F)NC

Canonical_SMILES NCC(=C1CN(C1)c1nc(Oc2cnc(nc2)C)nc2c1c1cc(F)cc(c1[nH]2)NC)F

InChI 1/C21H20F2N8O/c1-10-26-6-13(7-27-10)32-21-29-19-17(14-3-12(22)4-16(25-2)18(14)28-19)20(30-21)31-8-11(9-31)15(23)5-24/h3-4,6-7,25H,5,8-9,24H2,1-2H3,(H,28,29,30)/f/h28H

InChI_3D 1S/C21H20F2N8O/c1-10-26-6-13(7-27-10)32-21-29-19-17(14-3-12(22)4-16(25-2)18(14)28-19)20(30-21)31-8-11(9-31)15(23)5-24/h3-4,6-7,25H,5,8-9,24H2,1-2H3,(H,28,29,30)

AuxInfo 1/1/N:19,20,1,2,21,3,4,17,18,13,15,10,9,5,16,8,6,7,11,12,14,31,32,28,29,22,23,26,24,25,27,30/E:(6,7)(8,9)(26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s5;s2d7;d3s4;s1d2;d6;s6;;;;d15;s15;s15;s13;;s16;s3d13;d4s13;s11d14;d12s14;s7s11;s12s17s18;s21;s8s20;s9s14;s10;s16;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s26;s28;s28;s29;/rC:-1.3124,-1.1604,0;;-7.205,1.409,0;-5.5508,1.9326,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-.6715,.7607,0;-6.2234,1.1927,0;-.3205,-.9605,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-6.8315,3.1031,0;-4.9434,.0258,0;-2.9134,-3.4476,0;-2.6075,-4.3997,0;-2.4565,-2.5582,0;-3.8028,-2.9907,0;-7.1306,4.0574,0;-1.0207,2.4572,0;-3.2791,-5.1406,0;-7.5138,2.3653,0;-5.85,2.8868,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-3.3459,-2.1013,0;-3.9507,-5.8815,0;-.3563,1.7097,0;-5.9203,.2397,0;.3417,-1.7098,0;-1.6301,-4.6108,0;-1.4713,-1.6345,0;.49,.0996,0;-7.5412,1.039,0;-5.0625,1.825,0;-2.0118,-2.7866,0;-2.228,-2.1134,0;-4.2476,-2.7622,0;-4.0313,-3.4354,0;-7.6077,3.9078,0;-6.6535,4.2069,0;-7.2802,4.5345,0;-1.3944,2.125,0;-1.3528,2.8309,0;-.6469,2.7894,0;-3.6496,-4.8048,0;-2.9087,-5.4764,0;-2.4775,1.6478,0;-4.4394,-5.7759,0;-3.7978,-6.3576,0;.1334,1.8105,0;

Duplicates CHEMBL5198082_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198082_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198082_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198082_p0.sdf

Formula	C₂₁H₂₀F₂N₈O
MW	438.44
InChIKey	IAMLJLCHDDELOT-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	4.0232
PSA	117.87
MR	119.464
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.11553
PM7_Total_Energy_ev	-5562.15353
PM7_Electronic_Energy_ev	-45294.91882
PM7_Dipole_Debye	5.11163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.251
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	429.62
PM7_COSMO_Volue_cubic_ang	484.05
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	8.251
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-4.4585
PM7_Electronigativity_ev	4.4585
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	2.620728048780488
OPENEYE_Name	4-[3-(2-amino-1-fluoro-ethylidene)azetidin-1-yl]-6-fluoro-~{N}-methyl-2-(2-methylpyrimidin-5-yl)oxy-9~{H}-pyrimido[4,5-b]indol-8-amine
SMILES	c1c2c3c(nc(nc3N4CC(=C(CN)F)C4)Oc5cnc(nc5)C)[nH]c2c(cc1F)NC
Canonical_SMILES	NCC(=C1CN(C1)c1nc(Oc2cnc(nc2)C)nc2c1c1cc(F)cc(c1[nH]2)NC)F
InChI	1/C21H20F2N8O/c1-10-26-6-13(7-27-10)32-21-29-19-17(14-3-12(22)4-16(25-2)18(14)28-19)20(30-21)31-8-11(9-31)15(23)5-24/h3-4,6-7,25H,5,8-9,24H2,1-2H3,(H,28,29,30)/f/h28H
InChI_3D	1S/C21H20F2N8O/c1-10-26-6-13(7-27-10)32-21-29-19-17(14-3-12(22)4-16(25-2)18(14)28-19)20(30-21)31-8-11(9-31)15(23)5-24/h3-4,6-7,25H,5,8-9,24H2,1-2H3,(H,28,29,30)
AuxInfo	1/1/N:19,20,1,2,21,3,4,17,18,13,15,10,9,5,16,8,6,7,11,12,14,31,32,28,29,22,23,26,24,25,27,30/E:(6,7)(8,9)(26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s5;s2d7;d3s4;s1d2;d6;s6;;;;d15;s15;s15;s13;;s16;s3d13;d4s13;s11d14;d12s14;s7s11;s12s17s18;s21;s8s20;s9s14;s10;s16;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s26;s28;s28;s29;/rC:-1.3124,-1.1604,0;;-7.205,1.409,0;-5.5508,1.9326,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-.6715,.7607,0;-6.2234,1.1927,0;-.3205,-.9605,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-6.8315,3.1031,0;-4.9434,.0258,0;-2.9134,-3.4476,0;-2.6075,-4.3997,0;-2.4565,-2.5582,0;-3.8028,-2.9907,0;-7.1306,4.0574,0;-1.0207,2.4572,0;-3.2791,-5.1406,0;-7.5138,2.3653,0;-5.85,2.8868,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-3.3459,-2.1013,0;-3.9507,-5.8815,0;-.3563,1.7097,0;-5.9203,.2397,0;.3417,-1.7098,0;-1.6301,-4.6108,0;-1.4713,-1.6345,0;.49,.0996,0;-7.5412,1.039,0;-5.0625,1.825,0;-2.0118,-2.7866,0;-2.228,-2.1134,0;-4.2476,-2.7622,0;-4.0313,-3.4354,0;-7.6077,3.9078,0;-6.6535,4.2069,0;-7.2802,4.5345,0;-1.3944,2.125,0;-1.3528,2.8309,0;-.6469,2.7894,0;-3.6496,-4.8048,0;-2.9087,-5.4764,0;-2.4775,1.6478,0;-4.4394,-5.7759,0;-3.7978,-6.3576,0;.1334,1.8105,0;
Duplicates	CHEMBL5198082_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198082_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198082_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198082_p0.sdf