CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189603 (2531693)

Formula C₁₉H₁₉ClN₄O₅

MW 418.84

InChIKey HUFMEHAQXLWBMX-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 2.05

PSA 114.83

MR 104.862

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.08872

PM7_Total_Energy_ev -5076.24053

PM7_Electronic_Energy_ev -41941.95403

PM7_Dipole_Debye 1.05371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 392.57

PM7_COSMO_Volue_cubic_ang 462.75

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -4.9065

PM7_Electronigativity_ev 4.9065

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 3.0323393689381533

OPENEYE_Name ~{N}-[3-[[4-[[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-3-hydroxy-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloro-pyrimidin-2-yl]amino]phenyl]prop-2-enamide

SMILES c1cc(cc(c1)NC(=O)C=C)Nc2ncc(c(n2)OC3COC4C3OCC4O)Cl

Canonical_SMILES C=CC(=O)Nc1cccc(c1)Nc1ncc(c(n1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O)Cl

InChI 1/C19H19ClN4O5/c1-2-15(26)22-10-4-3-5-11(6-10)23-19-21-7-12(20)18(24-19)29-14-9-28-16-13(25)8-27-17(14)16/h2-7,13-14,16-17,25H,1,8-9H2,(H,22,26)(H,21,23,24)/f/h22-23H

InChI_3D 1S/C19H19ClN4O5/c1-2-15(26)22-10-4-3-5-11(6-10)23-19-21-7-12(20)18(24-19)29-14-9-28-16-13(25)8-27-17(14)16/h2-7,13-14,16-17,25H,1,8-9H2,(H,22,26)(H,21,23,24)/t13-,14-,16-,17-/m1/s1

AuxInfo 1/1/N:11,12,1,3,2,4,5,14,15,7,6,8,18,19,13,16,17,9,10,29,20,23,22,21,27,24,25,26,28/F:m/rA:48cCCCCCCCCCCCCCCCCCCCNNNNOOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s8;;;d11;s12;;;;s16;s14s16;s15s17;s5d10;d9s10;s6s10;s7s13;d13;s14s17;s15s16;s18;s9s19;s8;s1;s2;s3;s4;s5;s11;s11;s12;s14;s14;s15;s15;s16;s17;s18;s19;s22;s23;s27;/rC:4.3278,-.5062,0;3.4654,.0001,0;5.2005,-.0074,0;4.3395,1.4989,0;0,1.0051,0;3.4668,1.0001,0;5.2108,.9977,0;;.8674,-.4976,0;1.7348,1.0051,0;6.9559,3.9902,0;6.9515,2.9902,0;6.0833,2.4939,0;4.8819,-3.1797,0;1.7951,-3.1817,0;3.3341,-3.6818,0;3.3342,-2.6817,0;4.2904,-3.9931,0;2.3829,-2.3726,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;6.079,1.4939,0;5.2195,2.9977,0;4.2912,-2.366,0;2.383,-3.9907,0;5.8055,-4.8689,0;.8674,-1.4976,0;-.8653,-.5012,0;4.3249,-1.0062,0;3.0313,-.2481,0;5.6317,-.2605,0;4.3402,1.9989,0;-.4337,1.2538,0;7.39,4.2383,0;6.5239,4.242,0;7.3834,2.7383,0;5.2536,-2.8453,0;5.2534,-3.5145,0;1.4236,-3.5163,0;1.4235,-2.8471,0;3.3339,-4.1818,0;3.3331,-2.1817,0;4.0868,-4.4498,0;2.5863,-1.9158,0;2.6037,2.0026,0;6.5109,1.2421,0;5.8053,-5.3689,0;

Duplicates CHEMBL5189603

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189603.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189603.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189603.sdf

Formula	C₁₉H₁₉ClN₄O₅
MW	418.84
InChIKey	HUFMEHAQXLWBMX-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	2.05
PSA	114.83
MR	104.862
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.08872
PM7_Total_Energy_ev	-5076.24053
PM7_Electronic_Energy_ev	-41941.95403
PM7_Dipole_Debye	1.05371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	392.57
PM7_COSMO_Volue_cubic_ang	462.75
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-4.9065
PM7_Electronigativity_ev	4.9065
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	3.0323393689381533
OPENEYE_Name	~{N}-[3-[[4-[[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-3-hydroxy-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloro-pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILES	c1cc(cc(c1)NC(=O)C=C)Nc2ncc(c(n2)OC3COC4C3OCC4O)Cl
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Nc1ncc(c(n1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O)Cl
InChI	1/C19H19ClN4O5/c1-2-15(26)22-10-4-3-5-11(6-10)23-19-21-7-12(20)18(24-19)29-14-9-28-16-13(25)8-27-17(14)16/h2-7,13-14,16-17,25H,1,8-9H2,(H,22,26)(H,21,23,24)/f/h22-23H
InChI_3D	1S/C19H19ClN4O5/c1-2-15(26)22-10-4-3-5-11(6-10)23-19-21-7-12(20)18(24-19)29-14-9-28-16-13(25)8-27-17(14)16/h2-7,13-14,16-17,25H,1,8-9H2,(H,22,26)(H,21,23,24)/t13-,14-,16-,17-/m1/s1
AuxInfo	1/1/N:11,12,1,3,2,4,5,14,15,7,6,8,18,19,13,16,17,9,10,29,20,23,22,21,27,24,25,26,28/F:m/rA:48cCCCCCCCCCCCCCCCCCCCNNNNOOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s8;;;d11;s12;;;;s16;s14s16;s15s17;s5d10;d9s10;s6s10;s7s13;d13;s14s17;s15s16;s18;s9s19;s8;s1;s2;s3;s4;s5;s11;s11;s12;s14;s14;s15;s15;s16;s17;s18;s19;s22;s23;s27;/rC:4.3278,-.5062,0;3.4654,.0001,0;5.2005,-.0074,0;4.3395,1.4989,0;0,1.0051,0;3.4668,1.0001,0;5.2108,.9977,0;;.8674,-.4976,0;1.7348,1.0051,0;6.9559,3.9902,0;6.9515,2.9902,0;6.0833,2.4939,0;4.8819,-3.1797,0;1.7951,-3.1817,0;3.3341,-3.6818,0;3.3342,-2.6817,0;4.2904,-3.9931,0;2.3829,-2.3726,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;6.079,1.4939,0;5.2195,2.9977,0;4.2912,-2.366,0;2.383,-3.9907,0;5.8055,-4.8689,0;.8674,-1.4976,0;-.8653,-.5012,0;4.3249,-1.0062,0;3.0313,-.2481,0;5.6317,-.2605,0;4.3402,1.9989,0;-.4337,1.2538,0;7.39,4.2383,0;6.5239,4.242,0;7.3834,2.7383,0;5.2536,-2.8453,0;5.2534,-3.5145,0;1.4236,-3.5163,0;1.4235,-2.8471,0;3.3339,-4.1818,0;3.3331,-2.1817,0;4.0868,-4.4498,0;2.5863,-1.9158,0;2.6037,2.0026,0;6.5109,1.2421,0;5.8053,-5.3689,0;
Duplicates	CHEMBL5189603
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189603.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189603.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189603.sdf