CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192699 (2535121)

Formula C₂₃H₂₅Cl₂N₅O₂

MW 474.39

InChIKey RJGCYKPVGXIOBM-BIHGAMHLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

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 1

XLogP3 0

XLogP 5.19

logP 5.8939

PSA 91.93

MR 127.87

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.1589

PM7_Total_Energy_ev -5216.22875

PM7_Electronic_Energy_ev -47902.09707

PM7_Dipole_Debye 5.793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.923

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 442.63

PM7_COSMO_Volue_cubic_ang 547.52

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 7.923

PM7_Energy_Gap_ev 6.801

PM7_Global_Hardness_ev 3.4005

PM7_Global_Softness_ev 0.2940744008234083

PM7_Chemical_Potential_ev -4.5225

PM7_Electronigativity_ev 4.5225

PM7_Back_Donation_Energy_ev -0.850125

PM7_Electrophilicity_ev 3.007352779003088

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

SMILES c1cc(cc2c1[nH]nc2NC3CCCCC3NC(=O)C=C)OC(c4c(cncc4Cl)Cl)C

Canonical_SMILES C=CC(=O)N[C@H]1CCCC[C@H]1Nc1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C

InChI 1/C23H25Cl2N5O2/c1-3-21(31)27-19-6-4-5-7-20(19)28-23-15-10-14(8-9-18(15)29-30-23)32-13(2)22-16(24)11-26-12-17(22)25/h3,8-13,19-20H,1,4-7H2,2H3,(H,27,31)(H2,28,29,30)/f/h27-29H

InChI_3D 1S/C23H25Cl2N5O2/c1-3-21(31)27-19-6-4-5-7-20(19)28-23-15-10-14(8-9-18(15)29-30-23)32-13(2)22-16(24)11-26-12-17(22)25/h3,8-13,19-20H,1,4-7H2,2H3,(H,27,31)(H2,28,29,30)/t13-,19+,20-/m1/s1

AuxInfo 1/1/N:13,22,14,17,16,19,18,2,1,3,4,5,23,9,6,10,11,8,21,20,15,7,12,31,32,24,28,27,26,25,29,30/E:(11,12)(16,17)(24,25)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;;s1d6;s2d3;d4s7;s5d7;s6;;d13;s14;;s16;s16;s17;s18;s19s20;;s7s22;s4d5;d12;s8s25;s12s20;s15s21;d15;s9s23;s10;s11;s1;s2;s3;s4;s5;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s26;s27;s28;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;-4.1154,-2.3733,0;-4.1178,-.6383,0;1.736,-.0013,0;-2.6139,-1.5037,0;1.736,1.0058,0;;-3.1102,-2.3719,0;-3.1126,-.6369,0;2.6938,-.3126,0;6.3485,-3.8966,0;6.0452,-2.9437,0;5.0683,-2.73,0;.9063,-4.0319,0;1.7507,-4.5676,0;.9423,-3.0325,0;2.6402,-4.0993,0;1.8317,-2.5641,0;2.6852,-3.0951,0;-.8625,-2.5012,0;-.8639,-1.5012,0;-4.6243,-1.5065,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;4.3947,-3.4692,0;4.7649,-1.7771,0;-.8653,-.5012,0;-2.6077,-3.2365,0;-2.6126,.2291,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;-4.3635,-2.8074,0;-4.3672,-.2049,0;6.0117,-4.2662,0;6.837,-4.0035,0;6.3819,-2.5742,0;.4176,-3.9264,0;.7167,-4.4945,0;1.414,-4.9372,0;2.0566,-4.9632,0;.7892,-2.5565,0;.447,-3.1011,0;2.7918,-4.5757,0;3.1358,-4.0336,0;1.5247,-2.1695,0;2.8734,-2.6319,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-.8618,-3.0012,0;-.3639,-1.5005,0;2.8483,1.7923,0;3.4918,-1.3677,0;4.5464,-3.9456,0;

Duplicates CHEMBL5192699

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192699.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192699.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192699.sdf

Formula	C₂₃H₂₅Cl₂N₅O₂
MW	474.39
InChIKey	RJGCYKPVGXIOBM-BIHGAMHLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
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	1
XLogP3	0
XLogP	5.19
logP	5.8939
PSA	91.93
MR	127.87
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.1589
PM7_Total_Energy_ev	-5216.22875
PM7_Electronic_Energy_ev	-47902.09707
PM7_Dipole_Debye	5.793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.923
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	442.63
PM7_COSMO_Volue_cubic_ang	547.52
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	7.923
PM7_Energy_Gap_ev	6.801
PM7_Global_Hardness_ev	3.4005
PM7_Global_Softness_ev	0.2940744008234083
PM7_Chemical_Potential_ev	-4.5225
PM7_Electronigativity_ev	4.5225
PM7_Back_Donation_Energy_ev	-0.850125
PM7_Electrophilicity_ev	3.007352779003088
OPENEYE_Name	~{N}-[(1~{S},2~{R})-2-[[5-[(1~{R})-1-(3,5-dichloro-4-pyridyl)ethoxy]-1~{H}-indazol-3-yl]amino]cyclohexyl]prop-2-enamide
SMILES	c1cc(cc2c1[nH]nc2NC3CCCCC3NC(=O)C=C)OC(c4c(cncc4Cl)Cl)C
Canonical_SMILES	C=CC(=O)N[C@H]1CCCC[C@H]1Nc1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C
InChI	1/C23H25Cl2N5O2/c1-3-21(31)27-19-6-4-5-7-20(19)28-23-15-10-14(8-9-18(15)29-30-23)32-13(2)22-16(24)11-26-12-17(22)25/h3,8-13,19-20H,1,4-7H2,2H3,(H,27,31)(H2,28,29,30)/f/h27-29H
InChI_3D	1S/C23H25Cl2N5O2/c1-3-21(31)27-19-6-4-5-7-20(19)28-23-15-10-14(8-9-18(15)29-30-23)32-13(2)22-16(24)11-26-12-17(22)25/h3,8-13,19-20H,1,4-7H2,2H3,(H,27,31)(H2,28,29,30)/t13-,19+,20-/m1/s1
AuxInfo	1/1/N:13,22,14,17,16,19,18,2,1,3,4,5,23,9,6,10,11,8,21,20,15,7,12,31,32,24,28,27,26,25,29,30/E:(11,12)(16,17)(24,25)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;;s1d6;s2d3;d4s7;s5d7;s6;;d13;s14;;s16;s16;s17;s18;s19s20;;s7s22;s4d5;d12;s8s25;s12s20;s15s21;d15;s9s23;s10;s11;s1;s2;s3;s4;s5;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s26;s27;s28;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;-4.1154,-2.3733,0;-4.1178,-.6383,0;1.736,-.0013,0;-2.6139,-1.5037,0;1.736,1.0058,0;;-3.1102,-2.3719,0;-3.1126,-.6369,0;2.6938,-.3126,0;6.3485,-3.8966,0;6.0452,-2.9437,0;5.0683,-2.73,0;.9063,-4.0319,0;1.7507,-4.5676,0;.9423,-3.0325,0;2.6402,-4.0993,0;1.8317,-2.5641,0;2.6852,-3.0951,0;-.8625,-2.5012,0;-.8639,-1.5012,0;-4.6243,-1.5065,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;4.3947,-3.4692,0;4.7649,-1.7771,0;-.8653,-.5012,0;-2.6077,-3.2365,0;-2.6126,.2291,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;-4.3635,-2.8074,0;-4.3672,-.2049,0;6.0117,-4.2662,0;6.837,-4.0035,0;6.3819,-2.5742,0;.4176,-3.9264,0;.7167,-4.4945,0;1.414,-4.9372,0;2.0566,-4.9632,0;.7892,-2.5565,0;.447,-3.1011,0;2.7918,-4.5757,0;3.1358,-4.0336,0;1.5247,-2.1695,0;2.8734,-2.6319,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-.8618,-3.0012,0;-.3639,-1.5005,0;2.8483,1.7923,0;3.4918,-1.3677,0;4.5464,-3.9456,0;
Duplicates	CHEMBL5192699
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192699.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192699.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192699.sdf