CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191720_p7_t0 (2534053)

Formula C₁₇H₁₅F₂N₆O₃S

MW 421.4

InChIKey RDISQKMUHXEBNJ-QBLSWSDANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP 3.3216

PSA 135.17

MR 103.499

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.57943

PM7_Total_Energy_ev -5388.24957

PM7_Electronic_Energy_ev -39441.83641

PM7_Dipole_Debye 18.42833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.435

PM7_LUMO_Energy_ev -4.713

PM7_COSMO_Area_square_ang 388.65

PM7_COSMO_Volue_cubic_ang 439.2

PM7_Electron_Affinity_ev 4.713

PM7_Ionization_Energy_ev 12.435

PM7_Energy_Gap_ev 7.722

PM7_Global_Hardness_ev 3.861

PM7_Global_Softness_ev 0.259000259000259

PM7_Chemical_Potential_ev -8.574

PM7_Electronigativity_ev 8.574

PM7_Back_Donation_Energy_ev -0.96525

PM7_Electrophilicity_ev 9.520004662004663

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

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

Canonical_SMILES Fc1cnc(c(c1)F)c1sc2c(n1)C[N@@H+](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/p+1/fC17H15F2N6O3S/h23H/q+1

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)/p+1/t17-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:25.5/rA:44cCCCCCCCCCCCCCCCCCNNNNN+N+O-OOFFSHHHHHHHHHHHHHHH/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;s22;/rC:7.0885,-7.8342,0;5.3625,-8.0112,0;.5842,-.8118,0;6.2797,-8.4223,0;6.9894,-6.8391,0;6.0721,-6.428,0;5.323,-3.951,0;6.3182,-3.8515,0;;5.973,-5.4329,0;1.5413,.493,0;4.9209,-3.0353,0;6.531,-2.8742,0;2.4863,-.821,0;3.0782,-.0149,0;3.8247,.6505,0;4.3728,-1.1924,0;5.254,-7.0119,0;5.1097,-4.9281,0;.5915,.8064,0;1.5367,-.5071,0;5.6675,-2.3698,0;-1,.0045,0;-1.5039,-.8592,0;-1.4961,.8728,0;2.4944,.797,0;6.3832,-9.417,0;7.8007,-6.2545,0;6.7197,-4.7678,0;7.5448,-8.0387,0;4.9581,-8.3053,0;.4275,-1.2866,0;4.4866,-3.2832,0;4.629,-2.6294,0;6.7367,-2.4185,0;7.0058,-3.0311,0;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;5.9634,-1.9668,0;

Duplicates CHEMBL5191720_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191720_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191720_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191720_p7_t0.sdf

Formula	C₁₇H₁₅F₂N₆O₃S
MW	421.4
InChIKey	RDISQKMUHXEBNJ-QBLSWSDANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	3.3216
PSA	135.17
MR	103.499
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.57943
PM7_Total_Energy_ev	-5388.24957
PM7_Electronic_Energy_ev	-39441.83641
PM7_Dipole_Debye	18.42833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.435
PM7_LUMO_Energy_ev	-4.713
PM7_COSMO_Area_square_ang	388.65
PM7_COSMO_Volue_cubic_ang	439.2
PM7_Electron_Affinity_ev	4.713
PM7_Ionization_Energy_ev	12.435
PM7_Energy_Gap_ev	7.722
PM7_Global_Hardness_ev	3.861
PM7_Global_Softness_ev	0.259000259000259
PM7_Chemical_Potential_ev	-8.574
PM7_Electronigativity_ev	8.574
PM7_Back_Donation_Energy_ev	-0.96525
PM7_Electrophilicity_ev	9.520004662004663
OPENEYE_Name	(2~{R})-2-[[(5~{R})-2-(3,5-difluoro-2-pyridyl)-5,6-dihydro-4~{H}-pyrrolo[3,4-d]thiazol-5-ium-5-yl]methyl]-2-methyl-6-nitro-3~{H}-imidazo[2,1-b]oxazole
SMILES	c1c(cnc(c1F)c2nc3c(s2)C[NH+](C3)CC4(Cn5cc(nc5O4)[N+](=O)[O-])C)F
Canonical_SMILES	Fc1cnc(c(c1)F)c1sc2c(n1)C[N@@H+](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/p+1/fC17H15F2N6O3S/h23H/q+1
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)/p+1/t17-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:25.5/rA:44cCCCCCCCCCCCCCCCCCNNNNN+N+O-OOFFSHHHHHHHHHHHHHHH/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;s22;/rC:7.0885,-7.8342,0;5.3625,-8.0112,0;.5842,-.8118,0;6.2797,-8.4223,0;6.9894,-6.8391,0;6.0721,-6.428,0;5.323,-3.951,0;6.3182,-3.8515,0;;5.973,-5.4329,0;1.5413,.493,0;4.9209,-3.0353,0;6.531,-2.8742,0;2.4863,-.821,0;3.0782,-.0149,0;3.8247,.6505,0;4.3728,-1.1924,0;5.254,-7.0119,0;5.1097,-4.9281,0;.5915,.8064,0;1.5367,-.5071,0;5.6675,-2.3698,0;-1,.0045,0;-1.5039,-.8592,0;-1.4961,.8728,0;2.4944,.797,0;6.3832,-9.417,0;7.8007,-6.2545,0;6.7197,-4.7678,0;7.5448,-8.0387,0;4.9581,-8.3053,0;.4275,-1.2866,0;4.4866,-3.2832,0;4.629,-2.6294,0;6.7367,-2.4185,0;7.0058,-3.0311,0;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;5.9634,-1.9668,0;
Duplicates	CHEMBL5191720_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191720_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191720_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191720_p7_t0.sdf