CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197393 (2540262)

Formula C₂₁H₁₇ClF₅N₅O₄

MW 533.85

InChIKey WEAYBZJKBAGZHG-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 56

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 3.73

logP 4.7652

PSA 107.34

MR 118.355

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.50671

PM7_Total_Energy_ev -7513.15238

PM7_Electronic_Energy_ev -61632.70472

PM7_Dipole_Debye 5.20229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 443.95

PM7_COSMO_Volue_cubic_ang 543.41

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 7.394

PM7_Global_Hardness_ev 3.697

PM7_Global_Softness_ev 0.2704895861509332

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -0.92425

PM7_Electrophilicity_ev 3.287111171219908

OPENEYE_Name 2-[3-(2-chloro-6-fluoro-anilino)-7-fluoro-4-[(1~{S})-2,2,2-trifluoro-1-methyl-ethoxy]-1,2-benzoxazol-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)on2)F

Canonical_SMILES CCn1c(CO)nn(c1=O)c1cc(O[C@H](C(F)(F)F)C)c2c(c1F)onc2Nc1c(F)cccc1Cl

InChI 1/C21H17ClF5N5O4/c1-3-31-14(8-33)29-32(20(31)34)12-7-13(35-9(2)21(25,26)27)15-18(16(12)24)36-30-19(15)28-17-10(22)5-4-6-11(17)23/h4-7,9,33H,3,8H2,1-2H3,(H,28,30)/f/h28H

InChI_3D 1S/C21H17ClF5N5O4/c1-3-31-14(8-33)29-32(20(31)34)12-7-13(35-9(2)21(25,26)27)15-18(16(12)24)36-30-19(15)28-17-10(22)5-4-6-11(17)23/h4-7,9,33H,3,8H2,1-2H3,(H,28,30)/t9-/m0/s1

AuxInfo 1/1/N:16,17,19,1,3,2,4,18,20,12,10,6,9,14,5,11,7,8,13,15,21,36,31,32,33,34,35,26,23,22,25,24,29,27,30,28/E:(25,26,27)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFFClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;;s5;s4d5;s2d7;s6d8;d3s7;s5;;;;;s14;s16;s17;s20;d13;d14;s6s15s23;s14s15s19;s7s13;d15;s8s22;s18;s9s20;s10;s11;s21;s21;s21;s12;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s26;s29;/rC:5.9403,-1.8974,0;5.2668,-2.6366,0;5.6326,-.9404,0;;1.736,-.0013,0;0,1.0058,0;3.9809,-1.4716,0;1.736,1.0058,0;.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;-3.4487,1.7341,0;-2.3615,3.6203,0;.0007,-2.7474,0;.5002,-3.6137,0;3.2858,.5022,0;-1.7848,1.0938,0;-.8675,1.5033,0;-1.9547,2.7068,0;3.0028,-1.2637,0;-.2349,3.1681,0;2.6938,1.3168,0;-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;-.7486,-1.448,0;-.932,-2.1309,0;-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 CHEMBL5197393

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197393.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197393.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197393.sdf

Formula	C₂₁H₁₇ClF₅N₅O₄
MW	533.85
InChIKey	WEAYBZJKBAGZHG-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	56
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	3.73
logP	4.7652
PSA	107.34
MR	118.355
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.50671
PM7_Total_Energy_ev	-7513.15238
PM7_Electronic_Energy_ev	-61632.70472
PM7_Dipole_Debye	5.20229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	443.95
PM7_COSMO_Volue_cubic_ang	543.41
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	7.394
PM7_Global_Hardness_ev	3.697
PM7_Global_Softness_ev	0.2704895861509332
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-0.92425
PM7_Electrophilicity_ev	3.287111171219908
OPENEYE_Name	2-[3-(2-chloro-6-fluoro-anilino)-7-fluoro-4-[(1~{S})-2,2,2-trifluoro-1-methyl-ethoxy]-1,2-benzoxazol-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)on2)F
Canonical_SMILES	CCn1c(CO)nn(c1=O)c1cc(O[C@H](C(F)(F)F)C)c2c(c1F)onc2Nc1c(F)cccc1Cl
InChI	1/C21H17ClF5N5O4/c1-3-31-14(8-33)29-32(20(31)34)12-7-13(35-9(2)21(25,26)27)15-18(16(12)24)36-30-19(15)28-17-10(22)5-4-6-11(17)23/h4-7,9,33H,3,8H2,1-2H3,(H,28,30)/f/h28H
InChI_3D	1S/C21H17ClF5N5O4/c1-3-31-14(8-33)29-32(20(31)34)12-7-13(35-9(2)21(25,26)27)15-18(16(12)24)36-30-19(15)28-17-10(22)5-4-6-11(17)23/h4-7,9,33H,3,8H2,1-2H3,(H,28,30)/t9-/m0/s1
AuxInfo	1/1/N:16,17,19,1,3,2,4,18,20,12,10,6,9,14,5,11,7,8,13,15,21,36,31,32,33,34,35,26,23,22,25,24,29,27,30,28/E:(25,26,27)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFFClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;;s5;s4d5;s2d7;s6d8;d3s7;s5;;;;;s14;s16;s17;s20;d13;d14;s6s15s23;s14s15s19;s7s13;d15;s8s22;s18;s9s20;s10;s11;s21;s21;s21;s12;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s26;s29;/rC:5.9403,-1.8974,0;5.2668,-2.6366,0;5.6326,-.9404,0;;1.736,-.0013,0;0,1.0058,0;3.9809,-1.4716,0;1.736,1.0058,0;.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;-3.4487,1.7341,0;-2.3615,3.6203,0;.0007,-2.7474,0;.5002,-3.6137,0;3.2858,.5022,0;-1.7848,1.0938,0;-.8675,1.5033,0;-1.9547,2.7068,0;3.0028,-1.2637,0;-.2349,3.1681,0;2.6938,1.3168,0;-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;-.7486,-1.448,0;-.932,-2.1309,0;-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	CHEMBL5197393
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197393.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197393.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197393.sdf