CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197347 (2540215)

Formula C₂₂H₂₃Cl₂N₅O₂

MW 460.36

InChIKey WIJCYIUIRRKOSY-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 5.0045

PSA 83.14

MR 127.072

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.05951

PM7_Total_Energy_ev -5065.95534

PM7_Electronic_Energy_ev -43990.34679

PM7_Dipole_Debye 5.23497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.703

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 441.99

PM7_COSMO_Volue_cubic_ang 520.14

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 7.703

PM7_Energy_Gap_ev 6.65

PM7_Global_Hardness_ev 3.325

PM7_Global_Softness_ev 0.3007518796992481

PM7_Chemical_Potential_ev -4.378

PM7_Electronigativity_ev 4.378

PM7_Back_Donation_Energy_ev -0.83125

PM7_Electrophilicity_ev 2.8822381954887217

OPENEYE_Name 1-[(3~{R})-3-[[5-[(1~{R})-1-(3,5-dichloro-4-pyridyl)ethoxy]-1~{H}-indazol-3-yl]amino]-1-piperidyl]prop-2-en-1-one

SMILES c1cc(cc2c1[nH]nc2NC3CCCN(C3)C(=O)C=C)OC(c4c(cncc4Cl)Cl)C

Canonical_SMILES C=CC(=O)N1CCC[C@H](C1)Nc1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C

InChI 1/C22H23Cl2N5O2/c1-3-20(30)29-8-4-5-14(12-29)26-22-16-9-15(6-7-19(16)27-28-22)31-13(2)21-17(23)10-25-11-18(21)24/h3,6-7,9-11,13-14H,1,4-5,8,12H2,2H3,(H2,26,27,28)/f/h26-27H

InChI_3D 1S/C22H23Cl2N5O2/c1-3-20(30)29-8-4-5-14(12-29)26-22-16-9-15(6-7-19(16)27-28-22)31-13(2)21-17(23)10-25-11-18(21)24/h3,6-7,9-11,13-14H,1,4-5,8,12H2,2H3,(H2,26,27,28)/t13-,14-/m1/s1

AuxInfo 1/1/N:13,21,14,16,17,2,1,18,3,4,5,19,22,20,9,6,10,11,8,15,7,12,30,31,23,27,25,24,26,28,29/E:(10,11)(17,18)(23,24)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;;s1d6;s2d3;d4s7;s5d7;s6;;d13;s14;;s16;s16;;s17s19;;s7s21;s4d5;d12;s8s24;s15s18s19;s12s20;d15;s9s22;s10;s11;s1;s2;s3;s4;s5;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s25;s27;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;.0081,-4.7527,0;-1.7269,-4.7551,0;1.736,-.0013,0;-.8615,-3.2512,0;1.736,1.0058,0;;.0067,-3.7475,0;-1.7283,-3.7499,0;2.6938,-.3126,0;3.216,-5.3502,0;3.5898,-4.4227,0;4.5799,-4.2826,0;6.3238,-2.2761,0;5.7051,-1.4904,0;5.9481,-3.2084,0;4.3388,-2.56,0;4.7145,-1.6276,0;-1.8639,-1.5026,0;-.8639,-1.5012,0;-.8587,-5.2616,0;3.2858,.5022,0;2.6938,1.3168,0;4.9537,-3.3551,0;3.0028,-1.2637,0;5.1963,-5.0701,0;-.8653,-.5012,0;.8713,-3.245,0;-2.5943,-3.2499,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;.4422,-5.0008,0;-2.1603,-5.0045,0;2.721,-5.4203,0;3.5242,-5.7439,0;3.2816,-4.029,0;6.6573,-1.9035,0;6.7483,-2.5402,0;5.5506,-1.0149,0;6.1461,-1.2548,0;6.4374,-3.311,0;5.933,-3.7082,0;4.0031,-2.9305,0;3.9151,-2.2945,0;4.7325,-1.1279,0;-1.8632,-2.0026,0;-1.8646,-1.0026,0;-2.3639,-1.5033,0;-.3639,-1.5005,0;2.8483,1.7923,0;2.6682,-1.6352,0;

Duplicates CHEMBL5197347

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197347.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197347.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197347.sdf

Formula	C₂₂H₂₃Cl₂N₅O₂
MW	460.36
InChIKey	WIJCYIUIRRKOSY-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	5.0045
PSA	83.14
MR	127.072
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.05951
PM7_Total_Energy_ev	-5065.95534
PM7_Electronic_Energy_ev	-43990.34679
PM7_Dipole_Debye	5.23497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.703
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	441.99
PM7_COSMO_Volue_cubic_ang	520.14
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	7.703
PM7_Energy_Gap_ev	6.65
PM7_Global_Hardness_ev	3.325
PM7_Global_Softness_ev	0.3007518796992481
PM7_Chemical_Potential_ev	-4.378
PM7_Electronigativity_ev	4.378
PM7_Back_Donation_Energy_ev	-0.83125
PM7_Electrophilicity_ev	2.8822381954887217
OPENEYE_Name	1-[(3~{R})-3-[[5-[(1~{R})-1-(3,5-dichloro-4-pyridyl)ethoxy]-1~{H}-indazol-3-yl]amino]-1-piperidyl]prop-2-en-1-one
SMILES	c1cc(cc2c1[nH]nc2NC3CCCN(C3)C(=O)C=C)OC(c4c(cncc4Cl)Cl)C
Canonical_SMILES	C=CC(=O)N1CCC[C@H](C1)Nc1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C
InChI	1/C22H23Cl2N5O2/c1-3-20(30)29-8-4-5-14(12-29)26-22-16-9-15(6-7-19(16)27-28-22)31-13(2)21-17(23)10-25-11-18(21)24/h3,6-7,9-11,13-14H,1,4-5,8,12H2,2H3,(H2,26,27,28)/f/h26-27H
InChI_3D	1S/C22H23Cl2N5O2/c1-3-20(30)29-8-4-5-14(12-29)26-22-16-9-15(6-7-19(16)27-28-22)31-13(2)21-17(23)10-25-11-18(21)24/h3,6-7,9-11,13-14H,1,4-5,8,12H2,2H3,(H2,26,27,28)/t13-,14-/m1/s1
AuxInfo	1/1/N:13,21,14,16,17,2,1,18,3,4,5,19,22,20,9,6,10,11,8,15,7,12,30,31,23,27,25,24,26,28,29/E:(10,11)(17,18)(23,24)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;;s1d6;s2d3;d4s7;s5d7;s6;;d13;s14;;s16;s16;;s17s19;;s7s21;s4d5;d12;s8s24;s15s18s19;s12s20;d15;s9s22;s10;s11;s1;s2;s3;s4;s5;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s25;s27;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;.0081,-4.7527,0;-1.7269,-4.7551,0;1.736,-.0013,0;-.8615,-3.2512,0;1.736,1.0058,0;;.0067,-3.7475,0;-1.7283,-3.7499,0;2.6938,-.3126,0;3.216,-5.3502,0;3.5898,-4.4227,0;4.5799,-4.2826,0;6.3238,-2.2761,0;5.7051,-1.4904,0;5.9481,-3.2084,0;4.3388,-2.56,0;4.7145,-1.6276,0;-1.8639,-1.5026,0;-.8639,-1.5012,0;-.8587,-5.2616,0;3.2858,.5022,0;2.6938,1.3168,0;4.9537,-3.3551,0;3.0028,-1.2637,0;5.1963,-5.0701,0;-.8653,-.5012,0;.8713,-3.245,0;-2.5943,-3.2499,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;.4422,-5.0008,0;-2.1603,-5.0045,0;2.721,-5.4203,0;3.5242,-5.7439,0;3.2816,-4.029,0;6.6573,-1.9035,0;6.7483,-2.5402,0;5.5506,-1.0149,0;6.1461,-1.2548,0;6.4374,-3.311,0;5.933,-3.7082,0;4.0031,-2.9305,0;3.9151,-2.2945,0;4.7325,-1.1279,0;-1.8632,-2.0026,0;-1.8646,-1.0026,0;-2.3639,-1.5033,0;-.3639,-1.5005,0;2.8483,1.7923,0;2.6682,-1.6352,0;
Duplicates	CHEMBL5197347
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197347.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197347.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197347.sdf