CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196409 (2539200)

Formula C₂₂H₂₀ClF₅N₆O₃

MW 546.89

InChIKey VOYMSPRNXRQCCN-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.72

logP 4.5107

PSA 99.13

MR 125.341

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.16278

PM7_Total_Energy_ev -7568.14147

PM7_Electronic_Energy_ev -64732.52598

PM7_Dipole_Debye 3.79235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.892

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 462.52

PM7_COSMO_Volue_cubic_ang 566.7

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 7.892

PM7_Energy_Gap_ev 7.021

PM7_Global_Hardness_ev 3.5105

PM7_Global_Softness_ev 0.2848597065945022

PM7_Chemical_Potential_ev -4.3815

PM7_Electronigativity_ev 4.3815

PM7_Back_Donation_Energy_ev -0.877625

PM7_Electrophilicity_ev 2.7343031263352797

OPENEYE_Name 2-[3-(2-chloro-6-fluoro-anilino)-7-fluoro-1-methyl-4-[(1~{S})-2,2,2-trifluoro-1-methyl-ethoxy]indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

SMILES c1cc(c(c(c1)Cl)Nc2c3c(c(c(cc3OC(C)C(F)(F)F)n4c(=O)n(c(n4)CO)CC)F)n(n2)C)F

Canonical_SMILES CCn1c(CO)nn(c1=O)c1cc(O[C@H](C(F)(F)F)C)c2c(c1F)n(C)nc2Nc1c(F)cccc1Cl

InChI 1/C22H20ClF5N6O3/c1-4-33-15(9-35)30-34(21(33)36)13-8-14(37-10(2)22(26,27)28)16-19(17(13)25)32(3)31-20(16)29-18-11(23)6-5-7-12(18)24/h5-8,10,35H,4,9H2,1-3H3,(H,29,31)/f/h29H

InChI_3D 1S/C22H20ClF5N6O3/c1-4-33-15(9-35)30-34(21(33)36)13-8-14(37-10(2)22(26,27)28)16-19(17(13)25)32(3)31-20(16)29-18-11(23)6-5-7-12(18)24/h5-8,10,35H,4,9H2,1-3H3,(H,29,31)/t10-/m0/s1

AuxInfo 1/1/N:16,17,18,20,1,3,2,4,19,21,12,10,7,9,14,5,11,8,6,13,15,22,37,32,33,34,35,36,28,24,23,25,27,26,30,29,31/E:(26,27,28)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFFFClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;d4;;s4d5;s2d8;d6s7;d3s8;s5;;;;;;s14;s16;s17;s21;d13;d14;s6s18s23;s7s15s24;s14s15s20;s8s13;d15;s19;s9s21;s10;s11;s22;s22;s22;s12;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s28;s30;/rC:5.9403,-1.8974,0;5.2668,-2.6366,0;5.6326,-.9404,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.9809,-1.4716,0;.868,-.4979,0;4.2887,-2.4286,0;.868,1.5137,0;4.6513,-.7227,0;2.6938,-.3126,0;-2.4542,1.8388,0;-.9768,2.4977,0;-2.7683,4.5338,0;-.4988,-1.8811,0;3.0029,2.2678,0;-3.4487,1.7341,0;-2.3615,3.6203,0;.0007,-2.7474,0;.5002,-3.6137,0;3.2858,.5022,0;-1.7848,1.0938,0;2.6938,1.3168,0;-.8675,1.5033,0;-1.9547,2.7068,0;3.0028,-1.2637,0;-.2349,3.1681,0;-4.4432,1.6294,0;.867,-2.2479,0;3.6184,-3.1707,0;.868,2.5137,0;1.3665,-3.1142,0;-.3661,-4.1132,0;.9997,-4.48,0;4.3451,.2293,0;6.429,-2.0035,0;5.4199,-3.1126,0;5.9694,-.5709,0;-.4327,-.2506,0;-2.3115,4.7372,0;-3.225,4.3304,0;-2.9717,4.9906,0;-.0657,-1.6313,0;-.932,-2.1309,0;-.7486,-1.448,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-3.3964,1.2368,0;-3.5011,2.2313,0;-1.9047,3.8237,0;-2.8182,3.4169,0;-.4324,-2.9972,0;2.6682,-1.6352,0;-4.6465,1.1726,0;

Duplicates CHEMBL5196409

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196409.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196409.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196409.sdf

Formula	C₂₂H₂₀ClF₅N₆O₃
MW	546.89
InChIKey	VOYMSPRNXRQCCN-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.72
logP	4.5107
PSA	99.13
MR	125.341
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.16278
PM7_Total_Energy_ev	-7568.14147
PM7_Electronic_Energy_ev	-64732.52598
PM7_Dipole_Debye	3.79235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.892
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	462.52
PM7_COSMO_Volue_cubic_ang	566.7
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	7.892
PM7_Energy_Gap_ev	7.021
PM7_Global_Hardness_ev	3.5105
PM7_Global_Softness_ev	0.2848597065945022
PM7_Chemical_Potential_ev	-4.3815
PM7_Electronigativity_ev	4.3815
PM7_Back_Donation_Energy_ev	-0.877625
PM7_Electrophilicity_ev	2.7343031263352797
OPENEYE_Name	2-[3-(2-chloro-6-fluoro-anilino)-7-fluoro-1-methyl-4-[(1~{S})-2,2,2-trifluoro-1-methyl-ethoxy]indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILES	c1cc(c(c(c1)Cl)Nc2c3c(c(c(cc3OC(C)C(F)(F)F)n4c(=O)n(c(n4)CO)CC)F)n(n2)C)F
Canonical_SMILES	CCn1c(CO)nn(c1=O)c1cc(O[C@H](C(F)(F)F)C)c2c(c1F)n(C)nc2Nc1c(F)cccc1Cl
InChI	1/C22H20ClF5N6O3/c1-4-33-15(9-35)30-34(21(33)36)13-8-14(37-10(2)22(26,27)28)16-19(17(13)25)32(3)31-20(16)29-18-11(23)6-5-7-12(18)24/h5-8,10,35H,4,9H2,1-3H3,(H,29,31)/f/h29H
InChI_3D	1S/C22H20ClF5N6O3/c1-4-33-15(9-35)30-34(21(33)36)13-8-14(37-10(2)22(26,27)28)16-19(17(13)25)32(3)31-20(16)29-18-11(23)6-5-7-12(18)24/h5-8,10,35H,4,9H2,1-3H3,(H,29,31)/t10-/m0/s1
AuxInfo	1/1/N:16,17,18,20,1,3,2,4,19,21,12,10,7,9,14,5,11,8,6,13,15,22,37,32,33,34,35,36,28,24,23,25,27,26,30,29,31/E:(26,27,28)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFFFClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;d4;;s4d5;s2d8;d6s7;d3s8;s5;;;;;;s14;s16;s17;s21;d13;d14;s6s18s23;s7s15s24;s14s15s20;s8s13;d15;s19;s9s21;s10;s11;s22;s22;s22;s12;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s28;s30;/rC:5.9403,-1.8974,0;5.2668,-2.6366,0;5.6326,-.9404,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.9809,-1.4716,0;.868,-.4979,0;4.2887,-2.4286,0;.868,1.5137,0;4.6513,-.7227,0;2.6938,-.3126,0;-2.4542,1.8388,0;-.9768,2.4977,0;-2.7683,4.5338,0;-.4988,-1.8811,0;3.0029,2.2678,0;-3.4487,1.7341,0;-2.3615,3.6203,0;.0007,-2.7474,0;.5002,-3.6137,0;3.2858,.5022,0;-1.7848,1.0938,0;2.6938,1.3168,0;-.8675,1.5033,0;-1.9547,2.7068,0;3.0028,-1.2637,0;-.2349,3.1681,0;-4.4432,1.6294,0;.867,-2.2479,0;3.6184,-3.1707,0;.868,2.5137,0;1.3665,-3.1142,0;-.3661,-4.1132,0;.9997,-4.48,0;4.3451,.2293,0;6.429,-2.0035,0;5.4199,-3.1126,0;5.9694,-.5709,0;-.4327,-.2506,0;-2.3115,4.7372,0;-3.225,4.3304,0;-2.9717,4.9906,0;-.0657,-1.6313,0;-.932,-2.1309,0;-.7486,-1.448,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-3.3964,1.2368,0;-3.5011,2.2313,0;-1.9047,3.8237,0;-2.8182,3.4169,0;-.4324,-2.9972,0;2.6682,-1.6352,0;-4.6465,1.1726,0;
Duplicates	CHEMBL5196409
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196409.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196409.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196409.sdf