CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188664 (2530654)

Formula C₂₂H₁₇Cl₂N₅O₂

MW 454.31

InChIKey RUDCPBHIEYXMJR-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.9749

PSA 79.6

MR 121.259

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.55779

PM7_Total_Energy_ev -4985.65313

PM7_Electronic_Energy_ev -41702.78094

PM7_Dipole_Debye 4.96715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 424.8

PM7_COSMO_Volue_cubic_ang 498.69

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 7.82

PM7_Global_Hardness_ev 3.91

PM7_Global_Softness_ev 0.2557544757033248

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -0.9775

PM7_Electrophilicity_ev 3.022895652173913

OPENEYE_Name ~{N}-[2-[acetyl(pyrazolo[1,5-a]pyridin-5-yl)amino]-4-pyridyl]-2-(2,6-dichlorophenyl)acetamide

SMILES c1cc(c(c(c1)Cl)CC(=O)Nc2ccnc(c2)N(c3cc4ccnn4cc3)C(=O)C)Cl

Canonical_SMILES O=C(Cc1c(Cl)cccc1Cl)Nc1ccnc(c1)N(c1ccn2c(c1)ccn2)C(=O)C

InChI 1/C22H17Cl2N5O2/c1-14(30)29(17-7-10-28-16(12-17)6-9-26-28)21-11-15(5-8-25-21)27-22(31)13-18-19(23)3-2-4-20(18)24/h2-12H,13H2,1H3,(H,25,27,31)/f/h27H

InChI_3D 1S/C22H17Cl2N5O2/c1-14(30)29(17-7-10-28-16(12-17)6-9-26-28)21-11-15(5-8-25-21)27-22(31)13-18-19(23)3-2-4-20(18)24/h2-12H,13H2,1H3,(H,25,27,31)

AuxInfo 1/1/N:21,1,2,3,4,5,16,7,8,17,6,15,22,19,10,13,18,9,11,12,14,20,30,31,23,24,26,25,27,28,29/E:(3,4)(19,20)(23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;;s4d6;s2d9;d3s9;d5;s6;s13;;d16;d15s16;;;s19;s9s20;s7d14;d8;s13s17s24;s10s20;s14s18s19;d19;d20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s21;s21;s21;s22;s22;s26;/rC:-8.4477,4.8845,0;-7.5788,5.3794,0;-8.4507,3.8793,0;-4.1207,.374,0;2.6938,1.3168,0;-3.2532,1.8765,0;-3.2502,-.1287,0;3.2858,.5022,0;-6.7158,3.8741,0;-4.1178,1.374,0;-6.7127,4.8793,0;-7.5848,3.369,0;1.736,1.0058,0;-2.3827,1.3739,0;.868,1.5137,0;;.868,-.4979,0;0,1.0058,0;-1.521,2.8764,0;-4.9837,2.874,0;-.6564,3.3789,0;-5.8497,3.3741,0;-2.3768,.3687,0;2.6938,-.3126,0;1.736,-.0013,0;-4.9838,1.874,0;-1.5181,1.8764,0;-2.3885,3.3739,0;-4.1177,3.374,0;-5.8459,5.378,0;-7.5878,2.369,0;-8.8796,5.1364,0;-7.5773,5.8794,0;-8.8852,3.6319,0;-4.5541,.1246,0;2.8483,1.7923,0;-3.2539,2.3765,0;-3.2517,-.6286,0;3.7858,.5022,0;.868,2.0137,0;-.4327,-.2506,0;.8677,-.9979,0;-.9077,3.8112,0;-.4052,2.9466,0;-.2241,3.6302,0;-6.0998,2.9411,0;-5.5997,3.8071,0;-5.4168,1.6241,0;

Duplicates CHEMBL5188664

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188664.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188664.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188664.sdf

Formula	C₂₂H₁₇Cl₂N₅O₂
MW	454.31
InChIKey	RUDCPBHIEYXMJR-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.9749
PSA	79.6
MR	121.259
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.55779
PM7_Total_Energy_ev	-4985.65313
PM7_Electronic_Energy_ev	-41702.78094
PM7_Dipole_Debye	4.96715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	424.8
PM7_COSMO_Volue_cubic_ang	498.69
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	7.82
PM7_Global_Hardness_ev	3.91
PM7_Global_Softness_ev	0.2557544757033248
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-0.9775
PM7_Electrophilicity_ev	3.022895652173913
OPENEYE_Name	~{N}-[2-[acetyl(pyrazolo[1,5-a]pyridin-5-yl)amino]-4-pyridyl]-2-(2,6-dichlorophenyl)acetamide
SMILES	c1cc(c(c(c1)Cl)CC(=O)Nc2ccnc(c2)N(c3cc4ccnn4cc3)C(=O)C)Cl
Canonical_SMILES	O=C(Cc1c(Cl)cccc1Cl)Nc1ccnc(c1)N(c1ccn2c(c1)ccn2)C(=O)C
InChI	1/C22H17Cl2N5O2/c1-14(30)29(17-7-10-28-16(12-17)6-9-26-28)21-11-15(5-8-25-21)27-22(31)13-18-19(23)3-2-4-20(18)24/h2-12H,13H2,1H3,(H,25,27,31)/f/h27H
InChI_3D	1S/C22H17Cl2N5O2/c1-14(30)29(17-7-10-28-16(12-17)6-9-26-28)21-11-15(5-8-25-21)27-22(31)13-18-19(23)3-2-4-20(18)24/h2-12H,13H2,1H3,(H,25,27,31)
AuxInfo	1/1/N:21,1,2,3,4,5,16,7,8,17,6,15,22,19,10,13,18,9,11,12,14,20,30,31,23,24,26,25,27,28,29/E:(3,4)(19,20)(23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;;s4d6;s2d9;d3s9;d5;s6;s13;;d16;d15s16;;;s19;s9s20;s7d14;d8;s13s17s24;s10s20;s14s18s19;d19;d20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s21;s21;s21;s22;s22;s26;/rC:-8.4477,4.8845,0;-7.5788,5.3794,0;-8.4507,3.8793,0;-4.1207,.374,0;2.6938,1.3168,0;-3.2532,1.8765,0;-3.2502,-.1287,0;3.2858,.5022,0;-6.7158,3.8741,0;-4.1178,1.374,0;-6.7127,4.8793,0;-7.5848,3.369,0;1.736,1.0058,0;-2.3827,1.3739,0;.868,1.5137,0;;.868,-.4979,0;0,1.0058,0;-1.521,2.8764,0;-4.9837,2.874,0;-.6564,3.3789,0;-5.8497,3.3741,0;-2.3768,.3687,0;2.6938,-.3126,0;1.736,-.0013,0;-4.9838,1.874,0;-1.5181,1.8764,0;-2.3885,3.3739,0;-4.1177,3.374,0;-5.8459,5.378,0;-7.5878,2.369,0;-8.8796,5.1364,0;-7.5773,5.8794,0;-8.8852,3.6319,0;-4.5541,.1246,0;2.8483,1.7923,0;-3.2539,2.3765,0;-3.2517,-.6286,0;3.7858,.5022,0;.868,2.0137,0;-.4327,-.2506,0;.8677,-.9979,0;-.9077,3.8112,0;-.4052,2.9466,0;-.2241,3.6302,0;-6.0998,2.9411,0;-5.5997,3.8071,0;-5.4168,1.6241,0;
Duplicates	CHEMBL5188664
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188664.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188664.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188664.sdf