CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195907 (2538653)

Formula C₁₇H₁₄BrF₂N₅O₂S

MW 470.29

InChIKey KFLGDIFLUBEJKU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.6455

PSA 112.38

MR 103.903

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.63373

PM7_Total_Energy_ev -5126.34749

PM7_Electronic_Energy_ev -39988.62905

PM7_Dipole_Debye 6.41009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.709

PM7_LUMO_Energy_ev -1.636

PM7_COSMO_Area_square_ang 368.87

PM7_COSMO_Volue_cubic_ang 449.6

PM7_Electron_Affinity_ev 1.636

PM7_Ionization_Energy_ev 9.709

PM7_Energy_Gap_ev 8.073

PM7_Global_Hardness_ev 4.0365

PM7_Global_Softness_ev 0.24773937817416078

PM7_Chemical_Potential_ev -5.6725

PM7_Electronigativity_ev 5.6725

PM7_Back_Donation_Energy_ev -1.009125

PM7_Electrophilicity_ev 3.9857867273628145

OPENEYE_Name 2-bromo-5-[(1~{R},2~{R})-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-6~{H}-pyrrolo[3,4-d]thiazol-4-one

SMILES c1cc(cc(c1C(Cn2cncn2)(C(C)N3C(=O)c4c(sc(n4)Br)C3)O)F)F

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H](N1Cc2c(C1=O)nc(s2)Br)C)(Cn1cncn1)O

InChI 1/C17H14BrF2N5O2S/c1-9(25-5-13-14(15(25)26)23-16(18)28-13)17(27,6-24-8-21-7-22-24)11-3-2-10(19)4-12(11)20/h2-4,7-9,27H,5-6H2,1H3

InChI_3D 1S/C17H14BrF2N5O2S/c1-9(25-5-13-14(15(25)26)23-16(18)28-13)17(27,6-24-8-21-7-22-24)11-3-2-10(19)4-12(11)20/h2-4,7-9,27H,5-6H2,1H3/t9-,17-/m1/s1

AuxInfo 1/0/N:14,2,1,3,13,15,4,5,16,7,6,8,10,9,12,11,17,28,25,26,18,19,20,21,22,23,24,27/rA:42cCCCCCCCCCCCCCCCCCNNNNNOOFFSBrHHHHHHHHHHHHHH/rB:d1;;;;s1;s2d3;s3d6;;d9;;s9;s10;;;s14;s6s15s16;s4d5;d4;s9d11;s5s15s19;s12s13s16;d12;s17;s7;s8;s10s11;s11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s14;s15;s15;s16;s24;/rC:-1.1178,2.2551,0;-1.1132,3.2551,0;-2.8483,3.2681,0;-5.541,.5235,0;-4.5932,-.7874,0;-1.992,1.7591,0;-1.974,3.7641,0;-2.8617,2.263,0;1.5367,-.5071,0;1.5413,.493,0;3.0782,-.0149,0;.5842,-.8118,0;.5915,.8064,0;-1.0045,-.9955,0;-3,.0136,0;-1,.0045,0;-2,.0091,0;-5.5441,-.478,0;-4.5883,.8324,0;2.4863,-.821,0;-4,.0182,0;;.2709,-1.7614,0;-2.0045,-.9909,0;-1.965,4.7641,0;-3.7315,1.7695,0;2.4944,.797,0;4.0782,-.0199,0;-.6863,2.0025,0;-.6783,3.5019,0;-3.2786,3.5226,0;-5.945,.8181,0;-4.4403,-1.2634,0;.1596,1.0584,0;.7969,1.2622,0;-.5045,-.9977,0;-1.0068,-1.4954,0;-1.5045,-.9932,0;-2.9977,.5136,0;-3.0022,-.4864,0;-.9977,.5045,0;-2.4387,-1.2389,0;

Duplicates CHEMBL5195907

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195907.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195907.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195907.sdf

Formula	C₁₇H₁₄BrF₂N₅O₂S
MW	470.29
InChIKey	KFLGDIFLUBEJKU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.6455
PSA	112.38
MR	103.903
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.63373
PM7_Total_Energy_ev	-5126.34749
PM7_Electronic_Energy_ev	-39988.62905
PM7_Dipole_Debye	6.41009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.709
PM7_LUMO_Energy_ev	-1.636
PM7_COSMO_Area_square_ang	368.87
PM7_COSMO_Volue_cubic_ang	449.6
PM7_Electron_Affinity_ev	1.636
PM7_Ionization_Energy_ev	9.709
PM7_Energy_Gap_ev	8.073
PM7_Global_Hardness_ev	4.0365
PM7_Global_Softness_ev	0.24773937817416078
PM7_Chemical_Potential_ev	-5.6725
PM7_Electronigativity_ev	5.6725
PM7_Back_Donation_Energy_ev	-1.009125
PM7_Electrophilicity_ev	3.9857867273628145
OPENEYE_Name	2-bromo-5-[(1~{R},2~{R})-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-6~{H}-pyrrolo[3,4-d]thiazol-4-one
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(C)N3C(=O)c4c(sc(n4)Br)C3)O)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](N1Cc2c(C1=O)nc(s2)Br)C)(Cn1cncn1)O
InChI	1/C17H14BrF2N5O2S/c1-9(25-5-13-14(15(25)26)23-16(18)28-13)17(27,6-24-8-21-7-22-24)11-3-2-10(19)4-12(11)20/h2-4,7-9,27H,5-6H2,1H3
InChI_3D	1S/C17H14BrF2N5O2S/c1-9(25-5-13-14(15(25)26)23-16(18)28-13)17(27,6-24-8-21-7-22-24)11-3-2-10(19)4-12(11)20/h2-4,7-9,27H,5-6H2,1H3/t9-,17-/m1/s1
AuxInfo	1/0/N:14,2,1,3,13,15,4,5,16,7,6,8,10,9,12,11,17,28,25,26,18,19,20,21,22,23,24,27/rA:42cCCCCCCCCCCCCCCCCCNNNNNOOFFSBrHHHHHHHHHHHHHH/rB:d1;;;;s1;s2d3;s3d6;;d9;;s9;s10;;;s14;s6s15s16;s4d5;d4;s9d11;s5s15s19;s12s13s16;d12;s17;s7;s8;s10s11;s11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s14;s15;s15;s16;s24;/rC:-1.1178,2.2551,0;-1.1132,3.2551,0;-2.8483,3.2681,0;-5.541,.5235,0;-4.5932,-.7874,0;-1.992,1.7591,0;-1.974,3.7641,0;-2.8617,2.263,0;1.5367,-.5071,0;1.5413,.493,0;3.0782,-.0149,0;.5842,-.8118,0;.5915,.8064,0;-1.0045,-.9955,0;-3,.0136,0;-1,.0045,0;-2,.0091,0;-5.5441,-.478,0;-4.5883,.8324,0;2.4863,-.821,0;-4,.0182,0;;.2709,-1.7614,0;-2.0045,-.9909,0;-1.965,4.7641,0;-3.7315,1.7695,0;2.4944,.797,0;4.0782,-.0199,0;-.6863,2.0025,0;-.6783,3.5019,0;-3.2786,3.5226,0;-5.945,.8181,0;-4.4403,-1.2634,0;.1596,1.0584,0;.7969,1.2622,0;-.5045,-.9977,0;-1.0068,-1.4954,0;-1.5045,-.9932,0;-2.9977,.5136,0;-3.0022,-.4864,0;-.9977,.5045,0;-2.4387,-1.2389,0;
Duplicates	CHEMBL5195907
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195907.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195907.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195907.sdf