CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199750 (2542745)

Formula C₁₈H₁₆ClFN₄O

MW 358.8

InChIKey YCTLRNXYOSDCPE-NPQUBYNZNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 4.2631

PSA 70.07

MR 96.4642

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.07095

PM7_Total_Energy_ev -4198.65795

PM7_Electronic_Energy_ev -29496.37424

PM7_Dipole_Debye 3.08431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 368.75

PM7_COSMO_Volue_cubic_ang 401.42

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 7.953

PM7_Global_Hardness_ev 3.9765

PM7_Global_Softness_ev 0.2514774299006664

PM7_Chemical_Potential_ev -4.6315

PM7_Electronigativity_ev 4.6315

PM7_Back_Donation_Energy_ev -0.994125

PM7_Electrophilicity_ev 2.697195052181567

OPENEYE_Name [4-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]phenyl]methanol

SMILES c1cc(cc(c1)F)CNc2c(cnc(n2)Nc3ccc(cc3)CO)Cl

Canonical_SMILES OCc1ccc(cc1)Nc1ncc(c(n1)NCc1cccc(c1)F)Cl

InChI 1/C18H16ClFN4O/c19-16-10-22-18(23-15-6-4-12(11-25)5-7-15)24-17(16)21-9-13-2-1-3-14(20)8-13/h1-8,10,25H,9,11H2,(H2,21,22,23,24)/f/h21,23H

InChI_3D 1S/C18H16ClFN4O/c19-16-10-22-18(23-15-6-4-12(11-25)5-7-15)24-17(16)21-9-13-2-1-3-14(20)8-13/h1-8,10,25H,9,11H2,(H2,21,22,23,24)

AuxInfo 1/1/N:1,2,7,3,4,5,6,8,17,9,18,10,11,13,12,14,15,16,25,24,22,19,21,20,23/E:(4,5)(6,7)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNOFClHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s3d4;s2d8;s5d6;d7s8;d9;s14;;s11;s10;s9d16;d15s16;s12s16;s15s17;s18;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s21;s22;s23;/rC:4.3344,-2.4951,0;3.4662,-1.9988,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;4.3359,-3.5003,0;2.6009,-3.5028,0;0,1.0051,0;5.205,-.0101,0;2.5994,-2.4976,0;3.4668,1.0001,0;3.4691,-4.0092,0;;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-1.9976,0;6.0696,-.5126,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;6.9341,-1.0151,0;3.4706,-5.0092,0;-.8653,-.5012,0;4.7667,-2.2438,0;3.4655,-1.4988,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;4.77,-3.7484,0;2.1675,-3.7522,0;-.4337,1.2538,0;1.4834,-2.4306,0;1.9834,-1.5646,0;6.3208,-.0803,0;5.8183,-.9449,0;2.6037,2.0026,0;.4344,-1.7476,0;7.3679,-.7664,0;

Duplicates CHEMBL5199750

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199750.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199750.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199750.sdf

Formula	C₁₈H₁₆ClFN₄O
MW	358.8
InChIKey	YCTLRNXYOSDCPE-NPQUBYNZNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	4.2631
PSA	70.07
MR	96.4642
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.07095
PM7_Total_Energy_ev	-4198.65795
PM7_Electronic_Energy_ev	-29496.37424
PM7_Dipole_Debye	3.08431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	368.75
PM7_COSMO_Volue_cubic_ang	401.42
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	7.953
PM7_Global_Hardness_ev	3.9765
PM7_Global_Softness_ev	0.2514774299006664
PM7_Chemical_Potential_ev	-4.6315
PM7_Electronigativity_ev	4.6315
PM7_Back_Donation_Energy_ev	-0.994125
PM7_Electrophilicity_ev	2.697195052181567
OPENEYE_Name	[4-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]phenyl]methanol
SMILES	c1cc(cc(c1)F)CNc2c(cnc(n2)Nc3ccc(cc3)CO)Cl
Canonical_SMILES	OCc1ccc(cc1)Nc1ncc(c(n1)NCc1cccc(c1)F)Cl
InChI	1/C18H16ClFN4O/c19-16-10-22-18(23-15-6-4-12(11-25)5-7-15)24-17(16)21-9-13-2-1-3-14(20)8-13/h1-8,10,25H,9,11H2,(H2,21,22,23,24)/f/h21,23H
InChI_3D	1S/C18H16ClFN4O/c19-16-10-22-18(23-15-6-4-12(11-25)5-7-15)24-17(16)21-9-13-2-1-3-14(20)8-13/h1-8,10,25H,9,11H2,(H2,21,22,23,24)
AuxInfo	1/1/N:1,2,7,3,4,5,6,8,17,9,18,10,11,13,12,14,15,16,25,24,22,19,21,20,23/E:(4,5)(6,7)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNOFClHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s3d4;s2d8;s5d6;d7s8;d9;s14;;s11;s10;s9d16;d15s16;s12s16;s15s17;s18;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s21;s22;s23;/rC:4.3344,-2.4951,0;3.4662,-1.9988,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;4.3359,-3.5003,0;2.6009,-3.5028,0;0,1.0051,0;5.205,-.0101,0;2.5994,-2.4976,0;3.4668,1.0001,0;3.4691,-4.0092,0;;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-1.9976,0;6.0696,-.5126,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;6.9341,-1.0151,0;3.4706,-5.0092,0;-.8653,-.5012,0;4.7667,-2.2438,0;3.4655,-1.4988,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;4.77,-3.7484,0;2.1675,-3.7522,0;-.4337,1.2538,0;1.4834,-2.4306,0;1.9834,-1.5646,0;6.3208,-.0803,0;5.8183,-.9449,0;2.6037,2.0026,0;.4344,-1.7476,0;7.3679,-.7664,0;
Duplicates	CHEMBL5199750
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199750.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199750.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199750.sdf