CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190422 (2532646)

Formula C₂₂H₁₇Cl₂N₅O₂

MW 454.31

InChIKey BTXYZLVEXOTMLW-ZFAKBIADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

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 4.23

logP 5.8578

PSA 91.93

MR 123.077

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.4236

PM7_Total_Energy_ev -4984.13637

PM7_Electronic_Energy_ev -40193.58445

PM7_Dipole_Debye 3.37058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.96

PM7_LUMO_Energy_ev -1.304

PM7_COSMO_Area_square_ang 443.77

PM7_COSMO_Volue_cubic_ang 496.96

PM7_Electron_Affinity_ev 1.304

PM7_Ionization_Energy_ev 7.96

PM7_Energy_Gap_ev 6.656

PM7_Global_Hardness_ev 3.328

PM7_Global_Softness_ev 0.3004807692307692

PM7_Chemical_Potential_ev -4.632

PM7_Electronigativity_ev 4.632

PM7_Back_Donation_Energy_ev -0.832

PM7_Electrophilicity_ev 3.223471153846154

OPENEYE_Name ~{N}-[2-[[5-[(3,5-dichloro-4-pyridyl)methoxy]-1~{H}-indazol-3-yl]amino]phenyl]prop-2-enamide

SMILES c1ccc(c(c1)Nc2c3cc(ccc3[nH]n2)OCc4c(cncc4Cl)Cl)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1ccccc1Nc1n[nH]c2c1cc(OCc1c(Cl)cncc1Cl)cc2

InChI 1/C22H17Cl2N5O2/c1-2-21(30)26-19-5-3-4-6-20(19)27-22-14-9-13(7-8-18(14)28-29-22)31-12-15-16(23)10-25-11-17(15)24/h2-11H,1,12H2,(H,26,30)(H2,27,28,29)/f/h26-28H

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

AuxInfo 1/1/N:19,20,2,1,5,4,6,3,7,8,9,22,15,10,11,16,17,12,14,13,21,18,30,31,23,27,26,25,24,28,29/E:(10,11)(16,17)(23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;s7;;s3d10;d4;d5s13;s6d7;d8s11;s9d11;s10;;d19;s20;s11;s8d9;d18;s12s24;s13s18;s14s21;d21;s15s22;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s22;s22;s25;s26;s27;/rC:6.3631,-1.0866,0;6.6777,-2.0358,0;.868,1.5137,0;5.385,-.8786,0;6.0072,-2.7848,0;0,1.0058,0;.868,-.4979,0;-3.4685,1.9978,0;-4.3339,.494,0;1.736,-.0013,0;-2.5988,.4964,0;1.736,1.0058,0;4.7145,-1.6276,0;5.0222,-2.5845,0;;-2.5973,1.4964,0;-3.4627,-.0074,0;2.6938,-.3126,0;4.3119,-5.975,0;4.0001,-5.0248,0;4.6671,-4.2797,0;-1.732,-.0024,0;-4.3412,1.4991,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;4.3553,-3.3296,0;5.6458,-4.4848,0;-.8653,-.5012,0;-1.7312,1.9963,0;-3.4598,-1.0074,0;6.6966,-.714,0;7.1672,-2.1377,0;.868,2.0137,0;5.2298,-.4033,0;6.1645,-3.2594,0;-.4337,1.2545,0;.8677,-.9979,0;-3.4677,2.4978,0;-4.7658,.2421,0;3.9784,-6.3475,0;4.8012,-6.0775,0;3.5107,-4.9223,0;-1.9814,-.4358,0;-1.4827,.4309,0;2.8483,1.7923,0;2.6682,-1.6352,0;3.8659,-3.227,0;

Duplicates CHEMBL5190422

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190422.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190422.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190422.sdf

Formula	C₂₂H₁₇Cl₂N₅O₂
MW	454.31
InChIKey	BTXYZLVEXOTMLW-ZFAKBIADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
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	4.23
logP	5.8578
PSA	91.93
MR	123.077
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.4236
PM7_Total_Energy_ev	-4984.13637
PM7_Electronic_Energy_ev	-40193.58445
PM7_Dipole_Debye	3.37058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.96
PM7_LUMO_Energy_ev	-1.304
PM7_COSMO_Area_square_ang	443.77
PM7_COSMO_Volue_cubic_ang	496.96
PM7_Electron_Affinity_ev	1.304
PM7_Ionization_Energy_ev	7.96
PM7_Energy_Gap_ev	6.656
PM7_Global_Hardness_ev	3.328
PM7_Global_Softness_ev	0.3004807692307692
PM7_Chemical_Potential_ev	-4.632
PM7_Electronigativity_ev	4.632
PM7_Back_Donation_Energy_ev	-0.832
PM7_Electrophilicity_ev	3.223471153846154
OPENEYE_Name	~{N}-[2-[[5-[(3,5-dichloro-4-pyridyl)methoxy]-1~{H}-indazol-3-yl]amino]phenyl]prop-2-enamide
SMILES	c1ccc(c(c1)Nc2c3cc(ccc3[nH]n2)OCc4c(cncc4Cl)Cl)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1ccccc1Nc1n[nH]c2c1cc(OCc1c(Cl)cncc1Cl)cc2
InChI	1/C22H17Cl2N5O2/c1-2-21(30)26-19-5-3-4-6-20(19)27-22-14-9-13(7-8-18(14)28-29-22)31-12-15-16(23)10-25-11-17(15)24/h2-11H,1,12H2,(H,26,30)(H2,27,28,29)/f/h26-28H
InChI_3D	1S/C22H17Cl2N5O2/c1-2-21(30)26-19-5-3-4-6-20(19)27-22-14-9-13(7-8-18(14)28-29-22)31-12-15-16(23)10-25-11-17(15)24/h2-11H,1,12H2,(H,26,30)(H2,27,28,29)
AuxInfo	1/1/N:19,20,2,1,5,4,6,3,7,8,9,22,15,10,11,16,17,12,14,13,21,18,30,31,23,27,26,25,24,28,29/E:(10,11)(16,17)(23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;s7;;s3d10;d4;d5s13;s6d7;d8s11;s9d11;s10;;d19;s20;s11;s8d9;d18;s12s24;s13s18;s14s21;d21;s15s22;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s22;s22;s25;s26;s27;/rC:6.3631,-1.0866,0;6.6777,-2.0358,0;.868,1.5137,0;5.385,-.8786,0;6.0072,-2.7848,0;0,1.0058,0;.868,-.4979,0;-3.4685,1.9978,0;-4.3339,.494,0;1.736,-.0013,0;-2.5988,.4964,0;1.736,1.0058,0;4.7145,-1.6276,0;5.0222,-2.5845,0;;-2.5973,1.4964,0;-3.4627,-.0074,0;2.6938,-.3126,0;4.3119,-5.975,0;4.0001,-5.0248,0;4.6671,-4.2797,0;-1.732,-.0024,0;-4.3412,1.4991,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;4.3553,-3.3296,0;5.6458,-4.4848,0;-.8653,-.5012,0;-1.7312,1.9963,0;-3.4598,-1.0074,0;6.6966,-.714,0;7.1672,-2.1377,0;.868,2.0137,0;5.2298,-.4033,0;6.1645,-3.2594,0;-.4337,1.2545,0;.8677,-.9979,0;-3.4677,2.4978,0;-4.7658,.2421,0;3.9784,-6.3475,0;4.8012,-6.0775,0;3.5107,-4.9223,0;-1.9814,-.4358,0;-1.4827,.4309,0;2.8483,1.7923,0;2.6682,-1.6352,0;3.8659,-3.227,0;
Duplicates	CHEMBL5190422
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190422.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190422.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190422.sdf