CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189901_p7 (2532042)

Formula C₂₄H₂₇ClFN₆O

MW 469.97

InChIKey JLVUEKVUGINUJP-MHZMTBGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.5065

PSA 86.76

MR 133.322

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.53382

PM7_Total_Energy_ev -5450.15805

PM7_Electronic_Energy_ev -51301.32844

PM7_Dipole_Debye 20.37497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.771

PM7_LUMO_Energy_ev -3.518

PM7_COSMO_Area_square_ang 431.11

PM7_COSMO_Volue_cubic_ang 548.99

PM7_Electron_Affinity_ev 3.518

PM7_Ionization_Energy_ev 10.771

PM7_Energy_Gap_ev 7.253

PM7_Global_Hardness_ev 3.6265

PM7_Global_Softness_ev 0.2757479663587481

PM7_Chemical_Potential_ev -7.1445

PM7_Electronigativity_ev 7.1445

PM7_Back_Donation_Energy_ev -0.906625

PM7_Electrophilicity_ev 7.037623086998483

OPENEYE_Name [1-[3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzoyl]-4-piperidyl]-methyl-ammonium

SMILES c1cc(cc(c1)Nc2ncc(c(n2)NCc3cccc(c3)F)Cl)C(=O)N4CCC(CC4)[NH2+]C

Canonical_SMILES C[NH2+]C1CCN(CC1)C(=O)c1cccc(c1)Nc1ncc(c(n1)NCc1cccc(c1)F)Cl

InChI 1/C24H26ClFN6O/c1-27-19-8-10-32(11-9-19)23(33)17-5-3-7-20(13-17)30-24-29-15-21(25)22(31-24)28-14-16-4-2-6-18(26)12-16/h2-7,12-13,15,19,27H,8-11,14H2,1H3,(H2,28,29,30,31)/p+1/fC24H27ClFN6O/h27-28,30H/q+1

InChI_3D 1S/C24H26ClFN6O/c1-27-19-8-10-32(11-9-19)23(33)17-5-3-7-20(13-17)30-24-29-15-21(25)22(31-24)28-14-16-4-2-6-18(26)12-16/h2-7,12-13,15,19,27H,8-11,14H2,1H3,(H2,28,29,30,31)/p+1

AuxInfo 1/1/N:23,2,1,4,3,6,5,18,19,20,21,8,7,24,9,11,10,13,22,12,14,15,17,16,33,32,30,29,25,28,26,27,31/E:(8,9)(10,11)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3d7;s4d8;d5s7;d6s8;d9;s14;;s10;;;s18;s19;s18s19;;s11;s9d16;d15s16;s17s20s21;s12s16;s15s24;s22s23;d17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s28;s29;s30;s30;/rC:4.3389,-.5102,0;4.3344,-2.4951,0;5.205,-.0101,0;3.4662,-1.9988,0;3.4699,-.005,0;4.3359,-3.5003,0;4.3417,1.495,0;2.6009,-3.5028,0;0,1.0051,0;5.2108,.9899,0;2.5994,-2.4976,0;3.4668,1.0001,0;3.4691,-4.0092,0;;.8674,-.4976,0;1.7348,1.0051,0;6.7301,1.8583,0;7.6085,4.3674,0;5.8735,4.3749,0;7.6041,3.3622,0;5.8692,3.3697,0;6.7432,4.8687,0;4.9867,6.9846,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;6.7345,2.8583,0;2.6023,1.5026,0;.8674,-1.4976,0;5.6254,6.2152,0;7.594,1.3545,0;3.4706,-5.0092,0;-.8653,-.5012,0;4.3382,-1.0102,0;4.7667,-2.2438,0;5.6373,-.2614,0;3.4655,-1.4988,0;3.0369,-.2551,0;4.77,-3.7484,0;4.3446,1.995,0;2.1675,-3.7522,0;-.4337,1.2538,0;7.7807,4.8368,0;8.1006,4.2789,0;5.3807,4.2907,0;5.7055,4.8458,0;8.0968,3.4479,0;7.775,2.8923,0;5.6943,2.9013,0;5.3773,3.4597,0;7.0659,5.2506,0;4.602,6.6653,0;5.3714,7.304,0;4.6674,7.3694,0;1.4834,-2.4306,0;1.9834,-1.5646,0;2.6037,2.0026,0;.4344,-1.7476,0;5.2407,5.8958,0;6.0102,6.5346,0;

Duplicates CHEMBL5189901_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189901_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189901_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189901_p7.sdf

Formula	C₂₄H₂₇ClFN₆O
MW	469.97
InChIKey	JLVUEKVUGINUJP-MHZMTBGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.5065
PSA	86.76
MR	133.322
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.53382
PM7_Total_Energy_ev	-5450.15805
PM7_Electronic_Energy_ev	-51301.32844
PM7_Dipole_Debye	20.37497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.771
PM7_LUMO_Energy_ev	-3.518
PM7_COSMO_Area_square_ang	431.11
PM7_COSMO_Volue_cubic_ang	548.99
PM7_Electron_Affinity_ev	3.518
PM7_Ionization_Energy_ev	10.771
PM7_Energy_Gap_ev	7.253
PM7_Global_Hardness_ev	3.6265
PM7_Global_Softness_ev	0.2757479663587481
PM7_Chemical_Potential_ev	-7.1445
PM7_Electronigativity_ev	7.1445
PM7_Back_Donation_Energy_ev	-0.906625
PM7_Electrophilicity_ev	7.037623086998483
OPENEYE_Name	[1-[3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzoyl]-4-piperidyl]-methyl-ammonium
SMILES	c1cc(cc(c1)Nc2ncc(c(n2)NCc3cccc(c3)F)Cl)C(=O)N4CCC(CC4)[NH2+]C
Canonical_SMILES	C[NH2+]C1CCN(CC1)C(=O)c1cccc(c1)Nc1ncc(c(n1)NCc1cccc(c1)F)Cl
InChI	1/C24H26ClFN6O/c1-27-19-8-10-32(11-9-19)23(33)17-5-3-7-20(13-17)30-24-29-15-21(25)22(31-24)28-14-16-4-2-6-18(26)12-16/h2-7,12-13,15,19,27H,8-11,14H2,1H3,(H2,28,29,30,31)/p+1/fC24H27ClFN6O/h27-28,30H/q+1
InChI_3D	1S/C24H26ClFN6O/c1-27-19-8-10-32(11-9-19)23(33)17-5-3-7-20(13-17)30-24-29-15-21(25)22(31-24)28-14-16-4-2-6-18(26)12-16/h2-7,12-13,15,19,27H,8-11,14H2,1H3,(H2,28,29,30,31)/p+1
AuxInfo	1/1/N:23,2,1,4,3,6,5,18,19,20,21,8,7,24,9,11,10,13,22,12,14,15,17,16,33,32,30,29,25,28,26,27,31/E:(8,9)(10,11)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3d7;s4d8;d5s7;d6s8;d9;s14;;s10;;;s18;s19;s18s19;;s11;s9d16;d15s16;s17s20s21;s12s16;s15s24;s22s23;d17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s28;s29;s30;s30;/rC:4.3389,-.5102,0;4.3344,-2.4951,0;5.205,-.0101,0;3.4662,-1.9988,0;3.4699,-.005,0;4.3359,-3.5003,0;4.3417,1.495,0;2.6009,-3.5028,0;0,1.0051,0;5.2108,.9899,0;2.5994,-2.4976,0;3.4668,1.0001,0;3.4691,-4.0092,0;;.8674,-.4976,0;1.7348,1.0051,0;6.7301,1.8583,0;7.6085,4.3674,0;5.8735,4.3749,0;7.6041,3.3622,0;5.8692,3.3697,0;6.7432,4.8687,0;4.9867,6.9846,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;6.7345,2.8583,0;2.6023,1.5026,0;.8674,-1.4976,0;5.6254,6.2152,0;7.594,1.3545,0;3.4706,-5.0092,0;-.8653,-.5012,0;4.3382,-1.0102,0;4.7667,-2.2438,0;5.6373,-.2614,0;3.4655,-1.4988,0;3.0369,-.2551,0;4.77,-3.7484,0;4.3446,1.995,0;2.1675,-3.7522,0;-.4337,1.2538,0;7.7807,4.8368,0;8.1006,4.2789,0;5.3807,4.2907,0;5.7055,4.8458,0;8.0968,3.4479,0;7.775,2.8923,0;5.6943,2.9013,0;5.3773,3.4597,0;7.0659,5.2506,0;4.602,6.6653,0;5.3714,7.304,0;4.6674,7.3694,0;1.4834,-2.4306,0;1.9834,-1.5646,0;2.6037,2.0026,0;.4344,-1.7476,0;5.2407,5.8958,0;6.0102,6.5346,0;
Duplicates	CHEMBL5189901_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189901_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189901_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189901_p7.sdf