CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189304 (2531368)

Formula C₂₂H₂₄Cl₂N₆O₂

MW 475.38

InChIKey FXAKVJOQTXLHGI-HIVOMVAKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 4.0057

PSA 95.17

MR 128.192

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.22073

PM7_Total_Energy_ev -5266.34624

PM7_Electronic_Energy_ev -46265.40883

PM7_Dipole_Debye 3.48395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.599

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 456.99

PM7_COSMO_Volue_cubic_ang 531.29

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 8.599

PM7_Energy_Gap_ev 7.82

PM7_Global_Hardness_ev 3.91

PM7_Global_Softness_ev 0.2557544757033248

PM7_Chemical_Potential_ev -4.689

PM7_Electronigativity_ev 4.689

PM7_Back_Donation_Energy_ev -0.9775

PM7_Electrophilicity_ev 2.811601150895141

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

SMILES c1c[nH]c2c1c(ncn2)N3CCCC(C3)NC(=O)C(C4COC4)Nc5cc(cc(c5)Cl)Cl

Canonical_SMILES O=C([C@@H](C1COC1)Nc1cc(Cl)cc(c1)Cl)N[C@@H]1CCCN(C1)c1ncnc2c1cc[nH]2

InChI 1/C22H24Cl2N6O2/c23-14-6-15(24)8-17(7-14)28-19(13-10-32-11-13)22(31)29-16-2-1-5-30(9-16)21-18-3-4-25-20(18)26-12-27-21/h3-4,6-8,12-13,16,19,28H,1-2,5,9-11H2,(H,29,31)(H,25,26,27)/f/h25,29H

InChI_3D 1S/C22H24Cl2N6O2/c23-14-6-15(24)8-17(7-14)28-19(13-10-32-11-13)22(31)29-16-2-1-5-30(9-16)21-18-3-4-25-20(18)26-12-27-21/h3-4,6-8,12-13,16,19,28H,1-2,5,9-11H2,(H,29,31)(H,25,26,27)/t16-,19-/m1/s1

AuxInfo 1/1/N:14,15,1,5,16,4,2,3,17,18,19,6,20,9,10,21,8,7,22,11,12,13,31,32,25,23,24,27,28,26,29,30/E:(7,8)(10,11)(14,15)(23,24)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s1;d2s3;s2d4;d3s4;d7;s7;;;s14;s14;;;;s18s19;s15s17;s13s20;d6s11;s6d12;s5s11;s12s16s17;s8s22;s13s21;d13;s18s19;s9;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;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;2.8673,5.7102,0;3.6795,4.5526,0;2.6946,4.7253,0;-.9583,2.7098,0;2.3924,3.0016,0;-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;3.8522,5.5375,0;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;2.3748,5.7965,0;2.9537,6.2026,0;4.172,4.4662,0;3.5932,4.0601,0;2.2022,4.8116,0;-.7882,3.18,0;2.8849,2.9152,0;.1545,-2.1049,0;1.7501,1.8451,0;.9369,1.9379,0;

Duplicates CHEMBL5189304

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189304.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189304.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189304.sdf

Formula	C₂₂H₂₄Cl₂N₆O₂
MW	475.38
InChIKey	FXAKVJOQTXLHGI-HIVOMVAKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	4.0057
PSA	95.17
MR	128.192
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.22073
PM7_Total_Energy_ev	-5266.34624
PM7_Electronic_Energy_ev	-46265.40883
PM7_Dipole_Debye	3.48395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.599
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	456.99
PM7_COSMO_Volue_cubic_ang	531.29
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	8.599
PM7_Energy_Gap_ev	7.82
PM7_Global_Hardness_ev	3.91
PM7_Global_Softness_ev	0.2557544757033248
PM7_Chemical_Potential_ev	-4.689
PM7_Electronigativity_ev	4.689
PM7_Back_Donation_Energy_ev	-0.9775
PM7_Electrophilicity_ev	2.811601150895141
OPENEYE_Name	(2~{R})-2-(3,5-dichloroanilino)-2-(oxetan-3-yl)-~{N}-[(1~{S},3~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-3-piperidyl]acetamide
SMILES	c1c[nH]c2c1c(ncn2)N3CCCC(C3)NC(=O)C(C4COC4)Nc5cc(cc(c5)Cl)Cl
Canonical_SMILES	O=C([C@@H](C1COC1)Nc1cc(Cl)cc(c1)Cl)N[C@@H]1CCCN(C1)c1ncnc2c1cc[nH]2
InChI	1/C22H24Cl2N6O2/c23-14-6-15(24)8-17(7-14)28-19(13-10-32-11-13)22(31)29-16-2-1-5-30(9-16)21-18-3-4-25-20(18)26-12-27-21/h3-4,6-8,12-13,16,19,28H,1-2,5,9-11H2,(H,29,31)(H,25,26,27)/f/h25,29H
InChI_3D	1S/C22H24Cl2N6O2/c23-14-6-15(24)8-17(7-14)28-19(13-10-32-11-13)22(31)29-16-2-1-5-30(9-16)21-18-3-4-25-20(18)26-12-27-21/h3-4,6-8,12-13,16,19,28H,1-2,5,9-11H2,(H,29,31)(H,25,26,27)/t16-,19-/m1/s1
AuxInfo	1/1/N:14,15,1,5,16,4,2,3,17,18,19,6,20,9,10,21,8,7,22,11,12,13,31,32,25,23,24,27,28,26,29,30/E:(7,8)(10,11)(14,15)(23,24)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s1;d2s3;s2d4;d3s4;d7;s7;;;s14;s14;;;;s18s19;s15s17;s13s20;d6s11;s6d12;s5s11;s12s16s17;s8s22;s13s21;d13;s18s19;s9;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;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;2.8673,5.7102,0;3.6795,4.5526,0;2.6946,4.7253,0;-.9583,2.7098,0;2.3924,3.0016,0;-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;3.8522,5.5375,0;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;2.3748,5.7965,0;2.9537,6.2026,0;4.172,4.4662,0;3.5932,4.0601,0;2.2022,4.8116,0;-.7882,3.18,0;2.8849,2.9152,0;.1545,-2.1049,0;1.7501,1.8451,0;.9369,1.9379,0;
Duplicates	CHEMBL5189304
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189304.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189304.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189304.sdf