CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198691 (2541614)

Formula C₂₂H₂₆Cl₂N₆O

MW 461.39

InChIKey STHIYEPCHUEILV-HIVOMVAKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

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 4.07

logP 5.0153

PSA 85.94

MR 129.221

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.79935

PM7_Total_Energy_ev -4999.50893

PM7_Electronic_Energy_ev -44016.37918

PM7_Dipole_Debye 3.26601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.619

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 452.65

PM7_COSMO_Volue_cubic_ang 533.84

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 8.619

PM7_Energy_Gap_ev 8.164

PM7_Global_Hardness_ev 4.082

PM7_Global_Softness_ev 0.2449779519843214

PM7_Chemical_Potential_ev -4.537

PM7_Electronigativity_ev 4.537

PM7_Back_Donation_Energy_ev -1.0205

PM7_Electrophilicity_ev 2.521358280254777

OPENEYE_Name (2~{R})-2-(3,5-dichloroanilino)-3-methyl-~{N}-[(1~{S},3~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-3-piperidyl]butanamide

SMILES c1c[nH]c2c1c(ncn2)N3CCCC(C3)NC(=O)C(C(C)C)Nc4cc(cc(c4)Cl)Cl

Canonical_SMILES CC([C@H](C(=O)N[C@@H]1CCCN(C1)c1ncnc2c1cc[nH]2)Nc1cc(Cl)cc(c1)Cl)C

InChI 1/C22H26Cl2N6O/c1-13(2)19(28-17-9-14(23)8-15(24)10-17)22(31)29-16-4-3-7-30(11-16)21-18-5-6-25-20(18)26-12-27-21/h5-6,8-10,12-13,16,19,28H,3-4,7,11H2,1-2H3,(H,29,31)(H,25,26,27)/f/h25,29H

InChI_3D 1S/C22H26Cl2N6O/c1-13(2)19(28-17-9-14(23)8-15(24)10-17)22(31)29-16-4-3-7-30(11-16)21-18-5-6-25-20(18)26-12-27-21/h5-6,8-10,12-13,16,19,28H,3-4,7,11H2,1-2H3,(H,29,31)(H,25,26,27)/t16-,19-/m1/s1

AuxInfo 1/1/N:19,20,14,15,1,5,16,4,2,3,17,6,22,9,10,18,8,7,21,11,12,13,30,31,25,23,24,27,28,26,29/E:(1,2)(9,10)(14,15)(23,24)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s1;d2s3;s2d4;d3s4;d7;s7;;;s14;s14;;s15s17;;;s13;s19s20s21;d6s11;s6d12;s5s11;s12s16s17;s8s21;s13s18;d13;s9;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s25;s27;s28;/rC:;3.9263,1.7161,0;2.8142,.3842,0;4.5236,.087,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;2.9864,1.3745,0;4.6958,1.0774,0;3.582,-.2646,0;-.9578,-1.3181,0;-1.8258,.1969,0;1.4075,3.1742,0;-2.6933,2.7098,0;-1.8258,3.2073,0;-2.6933,1.7046,0;-.9583,1.7046,0;-.9583,2.7098,0;3.5501,3.8138,0;2.7378,4.9715,0;2.3924,3.0016,0;2.5651,3.9865,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;2.2197,2.0166,0;.7654,2.4076,0;1.0645,4.1136,0;5.6341,1.423,0;3.4107,-1.2498,0;.1545,.4755,0;4.0119,2.2087,0;2.3443,.2134,0;4.9084,-.2323,0;1.092,-.8146,0;-3.1265,-1.5674,0;-2.8634,3.18,0;-3.1858,2.6235,0;-1.5048,3.5906,0;-2.1468,3.5906,0;-3.1855,1.7924,0;-2.8662,1.2354,0;-.7854,1.2354,0;-.4661,1.7924,0;-.7882,3.18,0;3.6364,4.3063,0;3.4638,3.3213,0;4.0426,3.7275,0;2.2453,5.0579,0;3.2303,4.8852,0;2.8242,5.464,0;2.8849,2.9152,0;2.0726,4.0729,0;.1545,-2.1049,0;1.7501,1.8451,0;.9369,1.9379,0;

Duplicates CHEMBL5198691

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198691.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198691.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198691.sdf

Formula	C₂₂H₂₆Cl₂N₆O
MW	461.39
InChIKey	STHIYEPCHUEILV-HIVOMVAKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
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	4.07
logP	5.0153
PSA	85.94
MR	129.221
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.79935
PM7_Total_Energy_ev	-4999.50893
PM7_Electronic_Energy_ev	-44016.37918
PM7_Dipole_Debye	3.26601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.619
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	452.65
PM7_COSMO_Volue_cubic_ang	533.84
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	8.619
PM7_Energy_Gap_ev	8.164
PM7_Global_Hardness_ev	4.082
PM7_Global_Softness_ev	0.2449779519843214
PM7_Chemical_Potential_ev	-4.537
PM7_Electronigativity_ev	4.537
PM7_Back_Donation_Energy_ev	-1.0205
PM7_Electrophilicity_ev	2.521358280254777
OPENEYE_Name	(2~{R})-2-(3,5-dichloroanilino)-3-methyl-~{N}-[(1~{S},3~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-3-piperidyl]butanamide
SMILES	c1c[nH]c2c1c(ncn2)N3CCCC(C3)NC(=O)C(C(C)C)Nc4cc(cc(c4)Cl)Cl
Canonical_SMILES	CC([C@H](C(=O)N[C@@H]1CCCN(C1)c1ncnc2c1cc[nH]2)Nc1cc(Cl)cc(c1)Cl)C
InChI	1/C22H26Cl2N6O/c1-13(2)19(28-17-9-14(23)8-15(24)10-17)22(31)29-16-4-3-7-30(11-16)21-18-5-6-25-20(18)26-12-27-21/h5-6,8-10,12-13,16,19,28H,3-4,7,11H2,1-2H3,(H,29,31)(H,25,26,27)/f/h25,29H
InChI_3D	1S/C22H26Cl2N6O/c1-13(2)19(28-17-9-14(23)8-15(24)10-17)22(31)29-16-4-3-7-30(11-16)21-18-5-6-25-20(18)26-12-27-21/h5-6,8-10,12-13,16,19,28H,3-4,7,11H2,1-2H3,(H,29,31)(H,25,26,27)/t16-,19-/m1/s1
AuxInfo	1/1/N:19,20,14,15,1,5,16,4,2,3,17,6,22,9,10,18,8,7,21,11,12,13,30,31,25,23,24,27,28,26,29/E:(1,2)(9,10)(14,15)(23,24)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s1;d2s3;s2d4;d3s4;d7;s7;;;s14;s14;;s15s17;;;s13;s19s20s21;d6s11;s6d12;s5s11;s12s16s17;s8s21;s13s18;d13;s9;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s25;s27;s28;/rC:;3.9263,1.7161,0;2.8142,.3842,0;4.5236,.087,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;2.9864,1.3745,0;4.6958,1.0774,0;3.582,-.2646,0;-.9578,-1.3181,0;-1.8258,.1969,0;1.4075,3.1742,0;-2.6933,2.7098,0;-1.8258,3.2073,0;-2.6933,1.7046,0;-.9583,1.7046,0;-.9583,2.7098,0;3.5501,3.8138,0;2.7378,4.9715,0;2.3924,3.0016,0;2.5651,3.9865,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;2.2197,2.0166,0;.7654,2.4076,0;1.0645,4.1136,0;5.6341,1.423,0;3.4107,-1.2498,0;.1545,.4755,0;4.0119,2.2087,0;2.3443,.2134,0;4.9084,-.2323,0;1.092,-.8146,0;-3.1265,-1.5674,0;-2.8634,3.18,0;-3.1858,2.6235,0;-1.5048,3.5906,0;-2.1468,3.5906,0;-3.1855,1.7924,0;-2.8662,1.2354,0;-.7854,1.2354,0;-.4661,1.7924,0;-.7882,3.18,0;3.6364,4.3063,0;3.4638,3.3213,0;4.0426,3.7275,0;2.2453,5.0579,0;3.2303,4.8852,0;2.8242,5.464,0;2.8849,2.9152,0;2.0726,4.0729,0;.1545,-2.1049,0;1.7501,1.8451,0;.9369,1.9379,0;
Duplicates	CHEMBL5198691
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198691.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198691.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198691.sdf