CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191720_p0_t0 (2534052)

Formula C₁₇H₁₄F₂N₆O₃S

MW 420.4

InChIKey RDISQKMUHXEBNJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP 3.1074

PSA 133.97

MR 102.537

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.84916

PM7_Total_Energy_ev -5381.52366

PM7_Electronic_Energy_ev -38610.59626

PM7_Dipole_Debye 10.7443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.184

PM7_LUMO_Energy_ev -1.678

PM7_COSMO_Area_square_ang 388.67

PM7_COSMO_Volue_cubic_ang 434.31

PM7_Electron_Affinity_ev 1.678

PM7_Ionization_Energy_ev 9.184

PM7_Energy_Gap_ev 7.506

PM7_Global_Hardness_ev 3.753

PM7_Global_Softness_ev 0.2664535038635758

PM7_Chemical_Potential_ev -5.431

PM7_Electronigativity_ev 5.431

PM7_Back_Donation_Energy_ev -0.93825

PM7_Electrophilicity_ev 3.929624433786304

OPENEYE_Name (2~{S})-2-[[(5~{R})-2-(3,5-difluoro-2-pyridyl)-4,6-dihydropyrrolo[3,4-d]thiazol-5-yl]methyl]-2-methyl-6-nitro-3~{H}-imidazo[2,1-b]oxazole

SMILES c1c(cnc(c1F)c2nc3c(s2)CN(C3)CC4(Cn5cc(nc5O4)[N+](=O)[O-])C)F

Canonical_SMILES Fc1cnc(c(c1)F)c1sc2c(n1)CN(C2)C[C@]1(C)Oc2n(C1)cc(n2)[N](=O)O

InChI 1/C17H14F2N6O3S/c1-17(8-24-6-13(25(26)27)22-16(24)28-17)7-23-4-11-12(5-23)29-15(21-11)14-10(19)2-9(18)3-20-14/h2-3,6H,4-5,7-8H2,1H3

InChI_3D 1S/C17H15F2N6O3S/c1-17(8-24-6-13(25(26)27)22-16(24)28-17)7-23-4-11-12(5-23)29-15(21-11)14-10(19)2-9(18)3-20-14/h2-3,6H,4-5,7-8H2,1H3,(H,26,27)/t17-/m0/s1

AuxInfo 1/0/N:16,1,2,12,13,3,17,14,4,5,7,8,9,6,10,11,15,27,28,18,19,20,22,21,23,24,25,26,29/E:(26,27)/CRV:25.5/rA:43cCCCCCCCCCCCCCCCCCNNNNNN+O-OOFFSHHHHHHHHHHHHHH/rB:;;d1s2;s1;d5;;d7;d3;s6;;s7;s8;;s14;s15;s15;d2s6;s7d10;s9d11;s3s11s14;s12s13s17;s9;s23;d23;s11s15;s4;s5;s8s10;s1;s2;s3;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;/rC:9.8251,-4.9751,0;8.6608,-6.2616,0;.5842,-.8118,0;9.6175,-5.9534,0;9.0855,-4.302,0;8.1287,-4.6102,0;5.9146,-3.2707,0;6.5876,-2.5309,0;;7.3892,-3.9371,0;1.5413,.493,0;5.0031,-2.8593,0;6.0919,-1.6622,0;2.4863,-.821,0;3.0782,-.0149,0;3.8247,.6505,0;4.3728,-1.1924,0;7.9115,-5.5916,0;6.4099,-4.1396,0;.5915,.8064,0;1.5367,-.5071,0;5.1126,-1.8652,0;-1,.0045,0;-1.5039,-.8592,0;-1.4961,.8728,0;2.4944,.797,0;10.36,-6.6233,0;9.2973,-3.3247,0;7.4991,-2.9431,0;10.301,-4.8218,0;8.557,-6.7508,0;.4275,-1.2866,0;4.8462,-3.3341,0;4.5146,-2.7529,0;5.9397,-1.1859,0;6.5497,-1.4611,0;2.918,-1.0732,0;2.2806,-1.2767,0;4.1574,.2773,0;3.4919,1.0238,0;4.1979,.9833,0;4.7092,-.8225,0;4.0364,-1.5623,0;

Duplicates CHEMBL5191720_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191720_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191720_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191720_p0_t0.sdf

Formula	C₁₇H₁₄F₂N₆O₃S
MW	420.4
InChIKey	RDISQKMUHXEBNJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	3.1074
PSA	133.97
MR	102.537
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.84916
PM7_Total_Energy_ev	-5381.52366
PM7_Electronic_Energy_ev	-38610.59626
PM7_Dipole_Debye	10.7443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.184
PM7_LUMO_Energy_ev	-1.678
PM7_COSMO_Area_square_ang	388.67
PM7_COSMO_Volue_cubic_ang	434.31
PM7_Electron_Affinity_ev	1.678
PM7_Ionization_Energy_ev	9.184
PM7_Energy_Gap_ev	7.506
PM7_Global_Hardness_ev	3.753
PM7_Global_Softness_ev	0.2664535038635758
PM7_Chemical_Potential_ev	-5.431
PM7_Electronigativity_ev	5.431
PM7_Back_Donation_Energy_ev	-0.93825
PM7_Electrophilicity_ev	3.929624433786304
OPENEYE_Name	(2~{S})-2-[[(5~{R})-2-(3,5-difluoro-2-pyridyl)-4,6-dihydropyrrolo[3,4-d]thiazol-5-yl]methyl]-2-methyl-6-nitro-3~{H}-imidazo[2,1-b]oxazole
SMILES	c1c(cnc(c1F)c2nc3c(s2)CN(C3)CC4(Cn5cc(nc5O4)[N+](=O)[O-])C)F
Canonical_SMILES	Fc1cnc(c(c1)F)c1sc2c(n1)CN(C2)C[C@]1(C)Oc2n(C1)cc(n2)[N](=O)O
InChI	1/C17H14F2N6O3S/c1-17(8-24-6-13(25(26)27)22-16(24)28-17)7-23-4-11-12(5-23)29-15(21-11)14-10(19)2-9(18)3-20-14/h2-3,6H,4-5,7-8H2,1H3
InChI_3D	1S/C17H15F2N6O3S/c1-17(8-24-6-13(25(26)27)22-16(24)28-17)7-23-4-11-12(5-23)29-15(21-11)14-10(19)2-9(18)3-20-14/h2-3,6H,4-5,7-8H2,1H3,(H,26,27)/t17-/m0/s1
AuxInfo	1/0/N:16,1,2,12,13,3,17,14,4,5,7,8,9,6,10,11,15,27,28,18,19,20,22,21,23,24,25,26,29/E:(26,27)/CRV:25.5/rA:43cCCCCCCCCCCCCCCCCCNNNNNN+O-OOFFSHHHHHHHHHHHHHH/rB:;;d1s2;s1;d5;;d7;d3;s6;;s7;s8;;s14;s15;s15;d2s6;s7d10;s9d11;s3s11s14;s12s13s17;s9;s23;d23;s11s15;s4;s5;s8s10;s1;s2;s3;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;/rC:9.8251,-4.9751,0;8.6608,-6.2616,0;.5842,-.8118,0;9.6175,-5.9534,0;9.0855,-4.302,0;8.1287,-4.6102,0;5.9146,-3.2707,0;6.5876,-2.5309,0;;7.3892,-3.9371,0;1.5413,.493,0;5.0031,-2.8593,0;6.0919,-1.6622,0;2.4863,-.821,0;3.0782,-.0149,0;3.8247,.6505,0;4.3728,-1.1924,0;7.9115,-5.5916,0;6.4099,-4.1396,0;.5915,.8064,0;1.5367,-.5071,0;5.1126,-1.8652,0;-1,.0045,0;-1.5039,-.8592,0;-1.4961,.8728,0;2.4944,.797,0;10.36,-6.6233,0;9.2973,-3.3247,0;7.4991,-2.9431,0;10.301,-4.8218,0;8.557,-6.7508,0;.4275,-1.2866,0;4.8462,-3.3341,0;4.5146,-2.7529,0;5.9397,-1.1859,0;6.5497,-1.4611,0;2.918,-1.0732,0;2.2806,-1.2767,0;4.1574,.2773,0;3.4919,1.0238,0;4.1979,.9833,0;4.7092,-.8225,0;4.0364,-1.5623,0;
Duplicates	CHEMBL5191720_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191720_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191720_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191720_p0_t0.sdf