CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186533 (2528386)

Formula C₁₈H₁₉Cl₂N₇O

MW 420.3

InChIKey QTEHTPBLCIHVIB-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 3.3857

PSA 98.83

MR 112.595

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.2111

PM7_Total_Energy_ev -4598.75608

PM7_Electronic_Energy_ev -35975.45505

PM7_Dipole_Debye 6.7714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -0.838

PM7_COSMO_Area_square_ang 411.38

PM7_COSMO_Volue_cubic_ang 462.4

PM7_Electron_Affinity_ev 0.838

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 8.043

PM7_Global_Hardness_ev 4.0215

PM7_Global_Softness_ev 0.24866343404202412

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -1.005375

PM7_Electrophilicity_ev 2.9360612022877035

OPENEYE_Name 2-(3,5-dichloroanilino)-~{N}-[(1~{S},3~{R})-1-(1~{H}-pyrazolo[5,4-d]pyrimidin-4-yl)-3-piperidyl]acetamide

SMILES c1c(cc(cc1Cl)Cl)NCC(=O)NC2CCCN(C2)c3c4cn[nH]c4ncn3

Canonical_SMILES O=C(N[C@@H]1CCCN(C1)c1ncnc2c1cn[nH]2)CNc1cc(Cl)cc(c1)Cl

InChI 1/C18H19Cl2N7O/c19-11-4-12(20)6-14(5-11)21-8-16(28)25-13-2-1-3-27(9-13)18-15-7-24-26-17(15)22-10-23-18/h4-7,10,13,21H,1-3,8-9H2,(H,25,28)(H,22,23,24,26)/f/h25-26H

InChI_3D 1S/C18H19Cl2N7O/c19-11-4-12(20)6-14(5-11)21-8-16(28)25-13-2-1-3-27(9-13)18-15-7-24-26-17(15)22-10-23-18/h4-7,10,13,21H,1-3,8-9H2,(H,25,28)(H,22,23,24,26)/t13-/m1/s1

AuxInfo 1/1/N:13,14,15,3,1,2,4,18,16,5,8,9,17,7,6,12,10,11,27,28,24,20,21,19,25,22,23,26/E:(5,6)(11,12)(19,20)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNNNNNNOClClHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;d1s2;s1d3;d2s3;d6;s6;;;s13;s13;;s14s16;s12;d4;d5s10;s5d11;s10s19;s11s15s16;s7s18;s12s17;d12;s8;s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s22;s24;s25;/rC:-4.9052,.925,0;-6.536,1.5176,0;-6.2339,-.1909,0;1.8258,-.1969,0;-.868,-1.5137,0;.868,-.5079,0;-5.5461,1.6926,0;-5.244,-.0159,0;-6.8849,.5749,0;.868,-1.515,0;;-3.2333,2.9774,0;.8675,2.5129,0;0,3.0104,0;.8675,1.5077,0;-.8675,1.5077,0;-.8675,2.5129,0;-4.2182,2.8047,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-5.2032,2.632,0;-2.5912,2.2107,0;-2.8903,3.9167,0;-4.5998,-.7807,0;-7.8696,.4008,0;-4.4128,1.012,0;-6.8564,1.9014,0;-6.4033,-.6614,0;1.9803,.2786,0;-1.3007,-1.7643,0;1.0376,2.9831,0;1.36,2.4266,0;-.321,3.3937,0;.321,3.3937,0;1.3597,1.5955,0;1.0404,1.0385,0;-1.0404,1.0385,0;-1.3597,1.5955,0;-1.0376,2.9831,0;-4.3046,3.2971,0;-4.1319,2.3122,0;1.9803,-2.3018,0;-5.5242,3.0153,0;-2.7627,1.741,0;

Duplicates CHEMBL5186533

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186533.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186533.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186533.sdf

Formula	C₁₈H₁₉Cl₂N₇O
MW	420.3
InChIKey	QTEHTPBLCIHVIB-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	3.3857
PSA	98.83
MR	112.595
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.2111
PM7_Total_Energy_ev	-4598.75608
PM7_Electronic_Energy_ev	-35975.45505
PM7_Dipole_Debye	6.7714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-0.838
PM7_COSMO_Area_square_ang	411.38
PM7_COSMO_Volue_cubic_ang	462.4
PM7_Electron_Affinity_ev	0.838
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	8.043
PM7_Global_Hardness_ev	4.0215
PM7_Global_Softness_ev	0.24866343404202412
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-1.005375
PM7_Electrophilicity_ev	2.9360612022877035
OPENEYE_Name	2-(3,5-dichloroanilino)-~{N}-[(1~{S},3~{R})-1-(1~{H}-pyrazolo[5,4-d]pyrimidin-4-yl)-3-piperidyl]acetamide
SMILES	c1c(cc(cc1Cl)Cl)NCC(=O)NC2CCCN(C2)c3c4cn[nH]c4ncn3
Canonical_SMILES	O=C(N[C@@H]1CCCN(C1)c1ncnc2c1cn[nH]2)CNc1cc(Cl)cc(c1)Cl
InChI	1/C18H19Cl2N7O/c19-11-4-12(20)6-14(5-11)21-8-16(28)25-13-2-1-3-27(9-13)18-15-7-24-26-17(15)22-10-23-18/h4-7,10,13,21H,1-3,8-9H2,(H,25,28)(H,22,23,24,26)/f/h25-26H
InChI_3D	1S/C18H19Cl2N7O/c19-11-4-12(20)6-14(5-11)21-8-16(28)25-13-2-1-3-27(9-13)18-15-7-24-26-17(15)22-10-23-18/h4-7,10,13,21H,1-3,8-9H2,(H,25,28)(H,22,23,24,26)/t13-/m1/s1
AuxInfo	1/1/N:13,14,15,3,1,2,4,18,16,5,8,9,17,7,6,12,10,11,27,28,24,20,21,19,25,22,23,26/E:(5,6)(11,12)(19,20)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNNNNNNOClClHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;d1s2;s1d3;d2s3;d6;s6;;;s13;s13;;s14s16;s12;d4;d5s10;s5d11;s10s19;s11s15s16;s7s18;s12s17;d12;s8;s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s22;s24;s25;/rC:-4.9052,.925,0;-6.536,1.5176,0;-6.2339,-.1909,0;1.8258,-.1969,0;-.868,-1.5137,0;.868,-.5079,0;-5.5461,1.6926,0;-5.244,-.0159,0;-6.8849,.5749,0;.868,-1.515,0;;-3.2333,2.9774,0;.8675,2.5129,0;0,3.0104,0;.8675,1.5077,0;-.8675,1.5077,0;-.8675,2.5129,0;-4.2182,2.8047,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-5.2032,2.632,0;-2.5912,2.2107,0;-2.8903,3.9167,0;-4.5998,-.7807,0;-7.8696,.4008,0;-4.4128,1.012,0;-6.8564,1.9014,0;-6.4033,-.6614,0;1.9803,.2786,0;-1.3007,-1.7643,0;1.0376,2.9831,0;1.36,2.4266,0;-.321,3.3937,0;.321,3.3937,0;1.3597,1.5955,0;1.0404,1.0385,0;-1.0404,1.0385,0;-1.3597,1.5955,0;-1.0376,2.9831,0;-4.3046,3.2971,0;-4.1319,2.3122,0;1.9803,-2.3018,0;-5.5242,3.0153,0;-2.7627,1.741,0;
Duplicates	CHEMBL5186533
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186533.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186533.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186533.sdf