CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192307_p7 (2534683)

Formula C₂₃H₂₅ClFN₆O

MW 455.94

InChIKey ZFDDLFXJALTIIN-VLALIQLVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 4.2484

PSA 74.59

MR 132.23

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.20761

PM7_Total_Energy_ev -5300.41924

PM7_Electronic_Energy_ev -47539.69591

PM7_Dipole_Debye 22.97643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.882

PM7_LUMO_Energy_ev -3.95

PM7_COSMO_Area_square_ang 426.01

PM7_COSMO_Volue_cubic_ang 533.6

PM7_Electron_Affinity_ev 3.95

PM7_Ionization_Energy_ev 10.882

PM7_Energy_Gap_ev 6.932

PM7_Global_Hardness_ev 3.466

PM7_Global_Softness_ev 0.28851702250432776

PM7_Chemical_Potential_ev -7.416

PM7_Electronigativity_ev 7.416

PM7_Back_Donation_Energy_ev -0.8665

PM7_Electrophilicity_ev 7.933793421811887

OPENEYE_Name [4-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone

SMILES c1cc(cc(c1)F)CNc2c(cnc(n2)Nc3ccc(cc3)C(=O)N4CC[NH+](CC4)C)Cl

Canonical_SMILES C[NH+]1CCN(CC1)C(=O)c1ccc(cc1)Nc1ncc(c(n1)NCc1cccc(c1)F)Cl

InChI 1/C23H24ClFN6O/c1-30-9-11-31(12-10-30)22(32)17-5-7-19(8-6-17)28-23-27-15-20(24)21(29-23)26-14-16-3-2-4-18(25)13-16/h2-8,13,15H,9-12,14H2,1H3,(H2,26,27,28,29)/p+1/fC23H25ClFN6O/h26,28,30H/q+1

InChI_3D 1S/C23H24ClFN6O/c1-30-9-11-31(12-10-30)22(32)17-5-7-19(8-6-17)28-23-27-15-20(24)21(29-23)26-14-16-3-2-4-18(25)13-16/h2-8,13,15H,9-12,14H2,1H3,(H2,26,27,28,29)/p+1

AuxInfo 1/1/N:22,1,4,7,2,3,5,6,20,21,18,19,8,23,9,11,10,13,12,14,15,17,16,32,31,29,24,28,25,27,26,30/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;s2d3;s4d8;s5d6;d7s8;d9;s14;;s10;;;s18;s19;;s11;s9d16;d15s16;s17s18s19;s20s21s22;s12s16;s15s23;d17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s28;s29;s27;/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;6.9372,.9849,0;7.8002,-.52,0;7.809,1.4849,0;8.6721,-.02,0;9.0237,1.9243,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;6.937,-.0151,0;8.6808,.9849,0;2.6023,1.5026,0;.8674,-1.4976,0;6.0667,-1.5126,0;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;6.4447,.8985,0;6.7671,1.455,0;8.1201,-.9043,0;7.477,-.9015,0;7.488,1.8682,0;8.1301,1.8682,0;9.1651,.0635,0;8.8408,-.4907,0;8.5541,2.0958,0;9.4934,1.7528,0;9.1952,2.394,0;1.4834,-2.4306,0;1.9834,-1.5646,0;2.6037,2.0026,0;.4344,-1.7476,0;9.1728,.8957,0;

Duplicates CHEMBL5192307_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192307_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192307_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192307_p7.sdf

Formula	C₂₃H₂₅ClFN₆O
MW	455.94
InChIKey	ZFDDLFXJALTIIN-VLALIQLVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	4.2484
PSA	74.59
MR	132.23
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.20761
PM7_Total_Energy_ev	-5300.41924
PM7_Electronic_Energy_ev	-47539.69591
PM7_Dipole_Debye	22.97643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.882
PM7_LUMO_Energy_ev	-3.95
PM7_COSMO_Area_square_ang	426.01
PM7_COSMO_Volue_cubic_ang	533.6
PM7_Electron_Affinity_ev	3.95
PM7_Ionization_Energy_ev	10.882
PM7_Energy_Gap_ev	6.932
PM7_Global_Hardness_ev	3.466
PM7_Global_Softness_ev	0.28851702250432776
PM7_Chemical_Potential_ev	-7.416
PM7_Electronigativity_ev	7.416
PM7_Back_Donation_Energy_ev	-0.8665
PM7_Electrophilicity_ev	7.933793421811887
OPENEYE_Name	[4-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILES	c1cc(cc(c1)F)CNc2c(cnc(n2)Nc3ccc(cc3)C(=O)N4CC[NH+](CC4)C)Cl
Canonical_SMILES	C[NH+]1CCN(CC1)C(=O)c1ccc(cc1)Nc1ncc(c(n1)NCc1cccc(c1)F)Cl
InChI	1/C23H24ClFN6O/c1-30-9-11-31(12-10-30)22(32)17-5-7-19(8-6-17)28-23-27-15-20(24)21(29-23)26-14-16-3-2-4-18(25)13-16/h2-8,13,15H,9-12,14H2,1H3,(H2,26,27,28,29)/p+1/fC23H25ClFN6O/h26,28,30H/q+1
InChI_3D	1S/C23H24ClFN6O/c1-30-9-11-31(12-10-30)22(32)17-5-7-19(8-6-17)28-23-27-15-20(24)21(29-23)26-14-16-3-2-4-18(25)13-16/h2-8,13,15H,9-12,14H2,1H3,(H2,26,27,28,29)/p+1
AuxInfo	1/1/N:22,1,4,7,2,3,5,6,20,21,18,19,8,23,9,11,10,13,12,14,15,17,16,32,31,29,24,28,25,27,26,30/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;s2d3;s4d8;s5d6;d7s8;d9;s14;;s10;;;s18;s19;;s11;s9d16;d15s16;s17s18s19;s20s21s22;s12s16;s15s23;d17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s28;s29;s27;/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;6.9372,.9849,0;7.8002,-.52,0;7.809,1.4849,0;8.6721,-.02,0;9.0237,1.9243,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;6.937,-.0151,0;8.6808,.9849,0;2.6023,1.5026,0;.8674,-1.4976,0;6.0667,-1.5126,0;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;6.4447,.8985,0;6.7671,1.455,0;8.1201,-.9043,0;7.477,-.9015,0;7.488,1.8682,0;8.1301,1.8682,0;9.1651,.0635,0;8.8408,-.4907,0;8.5541,2.0958,0;9.4934,1.7528,0;9.1952,2.394,0;1.4834,-2.4306,0;1.9834,-1.5646,0;2.6037,2.0026,0;.4344,-1.7476,0;9.1728,.8957,0;
Duplicates	CHEMBL5192307_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192307_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192307_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192307_p7.sdf