CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192307_p0 (2534682)

Formula C₂₃H₂₄ClFN₆O

MW 454.94

InChIKey ZFDDLFXJALTIIN-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 4.0342

PSA 73.39

MR 131.267

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.07507

PM7_Total_Energy_ev -5293.22398

PM7_Electronic_Energy_ev -46951.90624

PM7_Dipole_Debye 6.3664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 424.91

PM7_COSMO_Volue_cubic_ang 529.88

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 8.025

PM7_Global_Hardness_ev 4.0125

PM7_Global_Softness_ev 0.24922118380062305

PM7_Chemical_Potential_ev -4.8285

PM7_Electronigativity_ev 4.8285

PM7_Back_Donation_Energy_ev -1.003125

PM7_Electrophilicity_ev 2.905222710280374

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

SMILES c1cc(cc(c1)F)CNc2c(cnc(n2)Nc3ccc(cc3)C(=O)N4CCN(CC4)C)Cl

Canonical_SMILES CN1CCN(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)/f/h26,28H

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)

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:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.3344,-2.4951,0;1.742,4.018,0;3.477,4.013,0;3.4662,-1.9988,0;1.7391,3.0128,0;3.4741,3.0078,0;4.3359,-3.5003,0;2.6009,-3.5028,0;0,1.0051,0;2.611,4.513,0;2.5994,-2.4976,0;2.6052,2.5026,0;3.4691,-4.0092,0;;.8674,-.4976,0;1.7348,1.0051,0;2.616,6.263,0;4.3467,6.2556,0;3.4836,7.7605,0;5.2186,6.7556,0;4.3555,8.2605,0;6.0947,8.258,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;3.4835,6.7605,0;5.2273,7.7605,0;2.6023,1.5026,0;.8674,-1.4976,0;1.7514,6.7655,0;3.4706,-5.0092,0;-.8653,-.5012,0;4.7667,-2.2438,0;1.3101,4.2699,0;3.9104,4.2624,0;3.4655,-1.4988,0;1.3047,2.7653,0;3.9071,2.7578,0;4.77,-3.7484,0;2.1675,-3.7522,0;-.4337,1.2538,0;4.0235,5.8741,0;4.6666,5.8713,0;3.3135,8.2306,0;2.9911,7.6742,0;5.3873,6.285,0;5.7115,6.8391,0;4.6765,8.6438,0;4.0345,8.6438,0;6.3435,7.8243,0;5.846,8.6918,0;6.5285,8.5068,0;1.4834,-2.4306,0;1.9834,-1.5646,0;3.0346,1.2513,0;.4344,-1.7476,0;

Duplicates CHEMBL5192307_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192307_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192307_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192307_p0.sdf

Formula	C₂₃H₂₄ClFN₆O
MW	454.94
InChIKey	ZFDDLFXJALTIIN-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	4.0342
PSA	73.39
MR	131.267
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.07507
PM7_Total_Energy_ev	-5293.22398
PM7_Electronic_Energy_ev	-46951.90624
PM7_Dipole_Debye	6.3664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	424.91
PM7_COSMO_Volue_cubic_ang	529.88
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	8.025
PM7_Global_Hardness_ev	4.0125
PM7_Global_Softness_ev	0.24922118380062305
PM7_Chemical_Potential_ev	-4.8285
PM7_Electronigativity_ev	4.8285
PM7_Back_Donation_Energy_ev	-1.003125
PM7_Electrophilicity_ev	2.905222710280374
OPENEYE_Name	[4-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILES	c1cc(cc(c1)F)CNc2c(cnc(n2)Nc3ccc(cc3)C(=O)N4CCN(CC4)C)Cl
Canonical_SMILES	CN1CCN(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)/f/h26,28H
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)
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:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.3344,-2.4951,0;1.742,4.018,0;3.477,4.013,0;3.4662,-1.9988,0;1.7391,3.0128,0;3.4741,3.0078,0;4.3359,-3.5003,0;2.6009,-3.5028,0;0,1.0051,0;2.611,4.513,0;2.5994,-2.4976,0;2.6052,2.5026,0;3.4691,-4.0092,0;;.8674,-.4976,0;1.7348,1.0051,0;2.616,6.263,0;4.3467,6.2556,0;3.4836,7.7605,0;5.2186,6.7556,0;4.3555,8.2605,0;6.0947,8.258,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;3.4835,6.7605,0;5.2273,7.7605,0;2.6023,1.5026,0;.8674,-1.4976,0;1.7514,6.7655,0;3.4706,-5.0092,0;-.8653,-.5012,0;4.7667,-2.2438,0;1.3101,4.2699,0;3.9104,4.2624,0;3.4655,-1.4988,0;1.3047,2.7653,0;3.9071,2.7578,0;4.77,-3.7484,0;2.1675,-3.7522,0;-.4337,1.2538,0;4.0235,5.8741,0;4.6666,5.8713,0;3.3135,8.2306,0;2.9911,7.6742,0;5.3873,6.285,0;5.7115,6.8391,0;4.6765,8.6438,0;4.0345,8.6438,0;6.3435,7.8243,0;5.846,8.6918,0;6.5285,8.5068,0;1.4834,-2.4306,0;1.9834,-1.5646,0;3.0346,1.2513,0;.4344,-1.7476,0;
Duplicates	CHEMBL5192307_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192307_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192307_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192307_p0.sdf