CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187414 (2529323)

Formula C₁₈H₁₉FN₄O₂

MW 342.37

InChIKey WSLNKDCNHNOGHL-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.4818

PSA 61.2

MR 92.9827

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.47468

PM7_Total_Energy_ev -4266.88007

PM7_Electronic_Energy_ev -33000.01361

PM7_Dipole_Debye 8.85644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.224

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 334.7

PM7_COSMO_Volue_cubic_ang 397.63

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 8.224

PM7_Energy_Gap_ev 7.626

PM7_Global_Hardness_ev 3.813

PM7_Global_Softness_ev 0.26226068712300027

PM7_Chemical_Potential_ev -4.411

PM7_Electronigativity_ev 4.411

PM7_Back_Donation_Energy_ev -0.95325

PM7_Electrophilicity_ev 2.5513927353789665

OPENEYE_Name ~{N}-[4-fluoro-2-[(3~{R})-tetrahydropyran-3-yl]oxy-phenyl]-5-methyl-pyrrolo[3,2-d]pyrimidin-4-amine

SMILES c1cc(cc(c1Nc2c3c(ccn3C)ncn2)OC4CCCOC4)F

Canonical_SMILES Fc1ccc(c(c1)O[C@@H]1CCCOC1)Nc1ncnc2c1n(C)cc2

InChI 1/C18H19FN4O2/c1-23-7-6-15-17(23)18(21-11-20-15)22-14-5-4-12(19)9-16(14)25-13-3-2-8-24-10-13/h4-7,9,11,13H,2-3,8,10H2,1H3,(H,20,21,22)/f/h22H

InChI_3D 1S/C18H19FN4O2/c1-23-7-6-15-17(23)18(21-11-20-15)22-14-5-4-12(19)9-16(14)25-13-3-2-8-24-10-13/h4-7,9,11,13H,2-3,8,10H2,1H3,(H,20,21,22)/t13-/m1/s1

AuxInfo 1/1/N:18,13,14,2,1,3,5,15,4,16,6,11,17,9,7,10,8,12,25,19,20,22,21,23,24/F:m/rA:44cCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s3;d7;s1;s4d9;s2d4;s8;;s13;s13;;s14s16;;d6s7;s6d12;s5s8s18;s9s12;s15s16;s10s17;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s22;/rC:-3.5564,2.8238,0;-4.427,3.3264,0;;-3.5595,4.8289,0;.592,.8148,0;-2.6938,.3126,0;-.9578,.3113,0;-.9578,1.3184,0;-2.6918,3.3263,0;-2.6889,4.3263,0;-4.4329,4.3315,0;-1.8258,1.8263,0;-1.5175,8.2836,0;-2.1585,7.5159,0;-.5277,8.1085,0;-.8298,6.4,0;-1.8196,6.5751,0;.309,2.5804,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;-1.8258,2.8263,0;-.1788,7.1659,0;-1.8222,4.8251,0;-5.2989,4.8315,0;-3.5557,2.3238,0;-4.8592,3.0751,0;.1545,-.4755,0;-3.558,5.3289,0;1.092,.8148,0;-3.1265,.062,0;-1.9509,8.5329,0;-1.3467,8.7535,0;-2.5919,7.2666,0;-2.4801,7.8988,0;-.5284,8.6085,0;-.0356,8.1971,0;-.3979,6.1481,0;-1.0019,5.9306,0;-2.3122,6.4894,0;-.1665,2.735,0;.7846,2.4259,0;.4636,3.056,0;-1.3928,3.0763,0;

Duplicates CHEMBL5187414

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187414.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187414.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187414.sdf

Formula	C₁₈H₁₉FN₄O₂
MW	342.37
InChIKey	WSLNKDCNHNOGHL-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.4818
PSA	61.2
MR	92.9827
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.47468
PM7_Total_Energy_ev	-4266.88007
PM7_Electronic_Energy_ev	-33000.01361
PM7_Dipole_Debye	8.85644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.224
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	334.7
PM7_COSMO_Volue_cubic_ang	397.63
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	8.224
PM7_Energy_Gap_ev	7.626
PM7_Global_Hardness_ev	3.813
PM7_Global_Softness_ev	0.26226068712300027
PM7_Chemical_Potential_ev	-4.411
PM7_Electronigativity_ev	4.411
PM7_Back_Donation_Energy_ev	-0.95325
PM7_Electrophilicity_ev	2.5513927353789665
OPENEYE_Name	~{N}-[4-fluoro-2-[(3~{R})-tetrahydropyran-3-yl]oxy-phenyl]-5-methyl-pyrrolo[3,2-d]pyrimidin-4-amine
SMILES	c1cc(cc(c1Nc2c3c(ccn3C)ncn2)OC4CCCOC4)F
Canonical_SMILES	Fc1ccc(c(c1)O[C@@H]1CCCOC1)Nc1ncnc2c1n(C)cc2
InChI	1/C18H19FN4O2/c1-23-7-6-15-17(23)18(21-11-20-15)22-14-5-4-12(19)9-16(14)25-13-3-2-8-24-10-13/h4-7,9,11,13H,2-3,8,10H2,1H3,(H,20,21,22)/f/h22H
InChI_3D	1S/C18H19FN4O2/c1-23-7-6-15-17(23)18(21-11-20-15)22-14-5-4-12(19)9-16(14)25-13-3-2-8-24-10-13/h4-7,9,11,13H,2-3,8,10H2,1H3,(H,20,21,22)/t13-/m1/s1
AuxInfo	1/1/N:18,13,14,2,1,3,5,15,4,16,6,11,17,9,7,10,8,12,25,19,20,22,21,23,24/F:m/rA:44cCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s3;d7;s1;s4d9;s2d4;s8;;s13;s13;;s14s16;;d6s7;s6d12;s5s8s18;s9s12;s15s16;s10s17;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s22;/rC:-3.5564,2.8238,0;-4.427,3.3264,0;;-3.5595,4.8289,0;.592,.8148,0;-2.6938,.3126,0;-.9578,.3113,0;-.9578,1.3184,0;-2.6918,3.3263,0;-2.6889,4.3263,0;-4.4329,4.3315,0;-1.8258,1.8263,0;-1.5175,8.2836,0;-2.1585,7.5159,0;-.5277,8.1085,0;-.8298,6.4,0;-1.8196,6.5751,0;.309,2.5804,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;-1.8258,2.8263,0;-.1788,7.1659,0;-1.8222,4.8251,0;-5.2989,4.8315,0;-3.5557,2.3238,0;-4.8592,3.0751,0;.1545,-.4755,0;-3.558,5.3289,0;1.092,.8148,0;-3.1265,.062,0;-1.9509,8.5329,0;-1.3467,8.7535,0;-2.5919,7.2666,0;-2.4801,7.8988,0;-.5284,8.6085,0;-.0356,8.1971,0;-.3979,6.1481,0;-1.0019,5.9306,0;-2.3122,6.4894,0;-.1665,2.735,0;.7846,2.4259,0;.4636,3.056,0;-1.3928,3.0763,0;
Duplicates	CHEMBL5187414
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187414.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187414.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187414.sdf