CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194810 (2537447)

Formula C₁₈H₁₅ClFN₅O

MW 371.8

InChIKey QIPRFCBRQFAWQC-LCXAUUPENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 4.57

PSA 92.93

MR 98.4313

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.22471

PM7_Total_Energy_ev -4371.85782

PM7_Electronic_Energy_ev -30974.46151

PM7_Dipole_Debye 5.15237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 374.7

PM7_COSMO_Volue_cubic_ang 409.75

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -4.975

PM7_Electronigativity_ev 4.975

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 3.095375812906453

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

SMILES c1cc(cc(c1)F)CNc2c(cnc(n2)Nc3ccc(cc3)C(=O)N)Cl

Canonical_SMILES Fc1cccc(c1)CNc1nc(ncc1Cl)Nc1ccc(cc1)C(=O)N

InChI 1/C18H15ClFN5O/c19-15-10-23-18(24-14-6-4-12(5-7-14)16(21)26)25-17(15)22-9-11-2-1-3-13(20)8-11/h1-8,10H,9H2,(H2,21,26)(H2,22,23,24,25)/f/h22,24H,21H2

InChI_3D 1S/C18H15ClFN5O/c19-15-10-23-18(24-14-6-4-12(5-7-14)16(21)26)25-17(15)22-9-11-2-1-3-13(20)8-11/h1-8,10H,9H2,(H2,21,26)(H2,22,23,24,25)

AuxInfo 1/1/N:1,4,7,2,3,5,6,8,18,9,11,10,13,12,14,17,15,16,26,25,21,23,19,22,20,24/E:(4,5)(6,7)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOFClHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;s2d3;s4d8;s5d6;d7s8;d9;s14;;s10;s11;s9d16;d15s16;s17;s12s16;s15s18;d17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s21;s21;s22;s23;/rC:4.3344,-2.4951,0;4.3389,-.5102,0;5.2108,.9899,0;3.4662,-1.9988,0;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;6.0696,-.5126,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;6.0667,-1.5126,0;2.6023,1.5026,0;.8674,-1.4976,0;6.937,-.0151,0;3.4706,-5.0092,0;-.8653,-.5012,0;4.7667,-2.2438,0;4.3382,-1.0102,0;5.6449,1.238,0;3.4655,-1.4988,0;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;5.6329,-1.7614,0;6.499,-1.7639,0;2.6037,2.0026,0;.4344,-1.7476,0;

Duplicates CHEMBL5194810

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194810.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194810.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194810.sdf

Formula	C₁₈H₁₅ClFN₅O
MW	371.8
InChIKey	QIPRFCBRQFAWQC-LCXAUUPENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	4.57
PSA	92.93
MR	98.4313
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.22471
PM7_Total_Energy_ev	-4371.85782
PM7_Electronic_Energy_ev	-30974.46151
PM7_Dipole_Debye	5.15237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	374.7
PM7_COSMO_Volue_cubic_ang	409.75
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-4.975
PM7_Electronigativity_ev	4.975
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	3.095375812906453
OPENEYE_Name	4-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzamide
SMILES	c1cc(cc(c1)F)CNc2c(cnc(n2)Nc3ccc(cc3)C(=O)N)Cl
Canonical_SMILES	Fc1cccc(c1)CNc1nc(ncc1Cl)Nc1ccc(cc1)C(=O)N
InChI	1/C18H15ClFN5O/c19-15-10-23-18(24-14-6-4-12(5-7-14)16(21)26)25-17(15)22-9-11-2-1-3-13(20)8-11/h1-8,10H,9H2,(H2,21,26)(H2,22,23,24,25)/f/h22,24H,21H2
InChI_3D	1S/C18H15ClFN5O/c19-15-10-23-18(24-14-6-4-12(5-7-14)16(21)26)25-17(15)22-9-11-2-1-3-13(20)8-11/h1-8,10H,9H2,(H2,21,26)(H2,22,23,24,25)
AuxInfo	1/1/N:1,4,7,2,3,5,6,8,18,9,11,10,13,12,14,17,15,16,26,25,21,23,19,22,20,24/E:(4,5)(6,7)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOFClHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;s2d3;s4d8;s5d6;d7s8;d9;s14;;s10;s11;s9d16;d15s16;s17;s12s16;s15s18;d17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s21;s21;s22;s23;/rC:4.3344,-2.4951,0;4.3389,-.5102,0;5.2108,.9899,0;3.4662,-1.9988,0;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;6.0696,-.5126,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;6.0667,-1.5126,0;2.6023,1.5026,0;.8674,-1.4976,0;6.937,-.0151,0;3.4706,-5.0092,0;-.8653,-.5012,0;4.7667,-2.2438,0;4.3382,-1.0102,0;5.6449,1.238,0;3.4655,-1.4988,0;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;5.6329,-1.7614,0;6.499,-1.7639,0;2.6037,2.0026,0;.4344,-1.7476,0;
Duplicates	CHEMBL5194810
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194810.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194810.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194810.sdf