CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190992 (2533260)

Formula C₁₈H₁₃ClFN₅O₃

MW 401.79

InChIKey YTOASTSIZJGUOZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 3.794

PSA 88.09

MR 98.039

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.28559

PM7_Total_Energy_ev -4930.80942

PM7_Electronic_Energy_ev -36160.64208

PM7_Dipole_Debye 4.45106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev -1.718

PM7_COSMO_Area_square_ang 383.13

PM7_COSMO_Volue_cubic_ang 422.58

PM7_Electron_Affinity_ev 1.718

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 7.057

PM7_Global_Hardness_ev 3.5285

PM7_Global_Softness_ev 0.28340654669122856

PM7_Chemical_Potential_ev -5.2465

PM7_Electronigativity_ev 5.2465

PM7_Back_Donation_Energy_ev -0.882125

PM7_Electrophilicity_ev 3.9004906121581406

OPENEYE_Name 5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(3-fluoro-4,5-dimethoxy-phenyl)-1,2,4-oxadiazole

SMILES c1cc(cc(c1n2cncn2)c3nc(no3)c4cc(c(c(c4)F)OC)OC)Cl

Canonical_SMILES COc1c(F)cc(cc1OC)c1noc(n1)c1cc(Cl)ccc1n1ncnc1

InChI 1/C18H13ClFN5O3/c1-26-15-6-10(5-13(20)16(15)27-2)17-23-18(28-24-17)12-7-11(19)3-4-14(12)25-9-21-8-22-25/h3-9H,1-2H3

InChI_3D 1S/C18H13ClFN5O3/c1-26-15-6-10(5-13(20)16(15)27-2)17-23-18(28-24-17)12-7-11(19)3-4-14(12)25-9-21-8-22-25/h3-9H,1-2H3

AuxInfo 1/0/N:17,18,2,1,4,3,5,6,7,8,14,9,13,10,11,12,15,16,28,27,19,20,21,22,23,25,26,24/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOOOFClHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;s5;s1d9;s3;d11;d4s12;s2d5;s8;s9;;;s6d7;d6;s15d16;d15;s7s10s20;s16s22;s11s17;s12s18;s13;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;/rC:-1.3705,3.0388,0;-1.372,4.044,0;4.2142,3.227,0;4.401,1.502,0;.363,4.0466,0;;-1.308,.9518,0;3.8076,2.3133,0;.3645,3.0414,0;-.5022,2.5426,0;5.2081,3.3375,0;5.8015,2.5262,0;5.401,1.6043,0;-.5053,4.553,0;2.8133,2.2071,0;1.2306,2.5415,0;6.6046,4.362,0;7.388,1.8314,0;-1.0015,0,0;.3118,.9518,0;2.1428,2.951,0;2.315,1.3383,0;-.5007,1.5426,0;1.3322,1.5463,0;5.6106,4.2529,0;6.7953,2.6368,0;5.9913,.7971,0;-.5068,5.553,0;-1.8028,2.7875,0;-1.8062,4.292,0;3.919,3.6306,0;4.1978,1.0452,0;.7963,4.296,0;.2934,-.4049,0;-1.7836,1.1061,0;6.6592,3.865,0;6.5501,4.8591,0;7.1016,4.4166,0;7.7907,2.1277,0;6.9853,1.535,0;7.6844,1.4286,0;

Duplicates CHEMBL5190992

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190992.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190992.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190992.sdf

Formula	C₁₈H₁₃ClFN₅O₃
MW	401.79
InChIKey	YTOASTSIZJGUOZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	3.794
PSA	88.09
MR	98.039
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.28559
PM7_Total_Energy_ev	-4930.80942
PM7_Electronic_Energy_ev	-36160.64208
PM7_Dipole_Debye	4.45106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	-1.718
PM7_COSMO_Area_square_ang	383.13
PM7_COSMO_Volue_cubic_ang	422.58
PM7_Electron_Affinity_ev	1.718
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	7.057
PM7_Global_Hardness_ev	3.5285
PM7_Global_Softness_ev	0.28340654669122856
PM7_Chemical_Potential_ev	-5.2465
PM7_Electronigativity_ev	5.2465
PM7_Back_Donation_Energy_ev	-0.882125
PM7_Electrophilicity_ev	3.9004906121581406
OPENEYE_Name	5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(3-fluoro-4,5-dimethoxy-phenyl)-1,2,4-oxadiazole
SMILES	c1cc(cc(c1n2cncn2)c3nc(no3)c4cc(c(c(c4)F)OC)OC)Cl
Canonical_SMILES	COc1c(F)cc(cc1OC)c1noc(n1)c1cc(Cl)ccc1n1ncnc1
InChI	1/C18H13ClFN5O3/c1-26-15-6-10(5-13(20)16(15)27-2)17-23-18(28-24-17)12-7-11(19)3-4-14(12)25-9-21-8-22-25/h3-9H,1-2H3
InChI_3D	1S/C18H13ClFN5O3/c1-26-15-6-10(5-13(20)16(15)27-2)17-23-18(28-24-17)12-7-11(19)3-4-14(12)25-9-21-8-22-25/h3-9H,1-2H3
AuxInfo	1/0/N:17,18,2,1,4,3,5,6,7,8,14,9,13,10,11,12,15,16,28,27,19,20,21,22,23,25,26,24/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOOOFClHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;s5;s1d9;s3;d11;d4s12;s2d5;s8;s9;;;s6d7;d6;s15d16;d15;s7s10s20;s16s22;s11s17;s12s18;s13;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;/rC:-1.3705,3.0388,0;-1.372,4.044,0;4.2142,3.227,0;4.401,1.502,0;.363,4.0466,0;;-1.308,.9518,0;3.8076,2.3133,0;.3645,3.0414,0;-.5022,2.5426,0;5.2081,3.3375,0;5.8015,2.5262,0;5.401,1.6043,0;-.5053,4.553,0;2.8133,2.2071,0;1.2306,2.5415,0;6.6046,4.362,0;7.388,1.8314,0;-1.0015,0,0;.3118,.9518,0;2.1428,2.951,0;2.315,1.3383,0;-.5007,1.5426,0;1.3322,1.5463,0;5.6106,4.2529,0;6.7953,2.6368,0;5.9913,.7971,0;-.5068,5.553,0;-1.8028,2.7875,0;-1.8062,4.292,0;3.919,3.6306,0;4.1978,1.0452,0;.7963,4.296,0;.2934,-.4049,0;-1.7836,1.1061,0;6.6592,3.865,0;6.5501,4.8591,0;7.1016,4.4166,0;7.7907,2.1277,0;6.9853,1.535,0;7.6844,1.4286,0;
Duplicates	CHEMBL5190992
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190992.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190992.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190992.sdf