CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7915_s0_p7_t0 (3537)

Formula C₁₆H₁₆F₂N₃O₄S

MW 384.38

InChIKey FMDZOFMCFHWXAF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 1.9565

PSA 101.58

MR 98.9535

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.35887

PM7_Total_Energy_ev -4989.00049

PM7_Electronic_Energy_ev -33641.38921

PM7_Dipole_Debye 3.14287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.954

PM7_LUMO_Energy_ev -7.89

PM7_COSMO_Area_square_ang 363.75

PM7_COSMO_Volue_cubic_ang 403.92

PM7_Electron_Affinity_ev 7.89

PM7_Ionization_Energy_ev 11.954

PM7_Energy_Gap_ev 4.064

PM7_Global_Hardness_ev 2.032

PM7_Global_Softness_ev 0.4921259842519685

PM7_Chemical_Potential_ev -9.922

PM7_Electronigativity_ev 9.922

PM7_Back_Donation_Energy_ev -0.508

PM7_Electrophilicity_ev 24.223937992125983

OPENEYE_Name 5-(difluoromethoxy)-2-[(~{R})-(3,4-dimethoxy-2-pyridyl)methylsulfinyl]benzimidazol-3~{a}-ylium

SMILES c1cnc(c(c1OC)OC)CS(=O)C2=N[C+]3C=C(C=CC3=N2)OC(F)F

Canonical_SMILES COc1c(OC)ccnc1C[S@@](=O)C1=N[C@H]2C(=N1)C=CC(=C2)OC(F)F

InChI 1/C16H14F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3/q+1

InChI_3D 1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,11,15H,8H2,1-2H3/t11?,26-/m1/s1

AuxInfo 1/0/N:13,14,6,7,1,2,8,15,9,10,12,5,3,4,16,11,24,25,17,19,18,20,21,22,23,26/E:(17,18)/CRV:11+1/rA:40cCCCCCCCCCCCC+CCCCNNNOOOOFFSHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;;d6;;s6d8;s7;;s8s10;;;s5;;s2d5;d11s12;d10s11;;s3s13;s4s14;s9s16;s16;s16;s11s15d20;s1;s2;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:6.2959,2.9607,0;5.2907,2.9636,0;6.7909,2.0917,0;6.2909,1.2257,0;5.2857,1.2286,0;;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;3.2858,-.5036,0;1.736,-1.0071,0;8.2884,1.2214,0;6.2884,-.5064,0;4.7857,.3625,0;-.8639,-2.507,0;4.7805,2.0975,0;2.6938,-1.3184,0;2.6938,.311,0;4.7859,-1.3695,0;7.7909,2.0888,0;6.7896,.3589,0;-.8653,-1.507,0;-1.8639,-2.5084,0;-.8625,-3.507,0;4.2858,-.5035,0;6.5478,3.3926,0;5.0433,3.398,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;7.8547,.9726,0;8.5371,.7876,0;8.7221,1.4701,0;5.8557,-.2558,0;6.721,-.757,0;6.0378,-.939,0;5.2188,.1125,0;4.3527,.6125,0;-.3639,-2.5063,0;

Duplicates ChEBI7915_s0_p7_t0;ChEBI50358_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7915_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7915_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7915_s0_p7_t0.sdf

Formula	C₁₆H₁₆F₂N₃O₄S
MW	384.38
InChIKey	FMDZOFMCFHWXAF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	1.9565
PSA	101.58
MR	98.9535
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.35887
PM7_Total_Energy_ev	-4989.00049
PM7_Electronic_Energy_ev	-33641.38921
PM7_Dipole_Debye	3.14287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.954
PM7_LUMO_Energy_ev	-7.89
PM7_COSMO_Area_square_ang	363.75
PM7_COSMO_Volue_cubic_ang	403.92
PM7_Electron_Affinity_ev	7.89
PM7_Ionization_Energy_ev	11.954
PM7_Energy_Gap_ev	4.064
PM7_Global_Hardness_ev	2.032
PM7_Global_Softness_ev	0.4921259842519685
PM7_Chemical_Potential_ev	-9.922
PM7_Electronigativity_ev	9.922
PM7_Back_Donation_Energy_ev	-0.508
PM7_Electrophilicity_ev	24.223937992125983
OPENEYE_Name	5-(difluoromethoxy)-2-[(~{R})-(3,4-dimethoxy-2-pyridyl)methylsulfinyl]benzimidazol-3~{a}-ylium
SMILES	c1cnc(c(c1OC)OC)CS(=O)C2=N[C+]3C=C(C=CC3=N2)OC(F)F
Canonical_SMILES	COc1c(OC)ccnc1C[S@@](=O)C1=N[C@H]2C(=N1)C=CC(=C2)OC(F)F
InChI	1/C16H14F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3/q+1
InChI_3D	1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,11,15H,8H2,1-2H3/t11?,26-/m1/s1
AuxInfo	1/0/N:13,14,6,7,1,2,8,15,9,10,12,5,3,4,16,11,24,25,17,19,18,20,21,22,23,26/E:(17,18)/CRV:11+1/rA:40cCCCCCCCCCCCC+CCCCNNNOOOOFFSHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;;d6;;s6d8;s7;;s8s10;;;s5;;s2d5;d11s12;d10s11;;s3s13;s4s14;s9s16;s16;s16;s11s15d20;s1;s2;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:6.2959,2.9607,0;5.2907,2.9636,0;6.7909,2.0917,0;6.2909,1.2257,0;5.2857,1.2286,0;;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;3.2858,-.5036,0;1.736,-1.0071,0;8.2884,1.2214,0;6.2884,-.5064,0;4.7857,.3625,0;-.8639,-2.507,0;4.7805,2.0975,0;2.6938,-1.3184,0;2.6938,.311,0;4.7859,-1.3695,0;7.7909,2.0888,0;6.7896,.3589,0;-.8653,-1.507,0;-1.8639,-2.5084,0;-.8625,-3.507,0;4.2858,-.5035,0;6.5478,3.3926,0;5.0433,3.398,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;7.8547,.9726,0;8.5371,.7876,0;8.7221,1.4701,0;5.8557,-.2558,0;6.721,-.757,0;6.0378,-.939,0;5.2188,.1125,0;4.3527,.6125,0;-.3639,-2.5063,0;
Duplicates	ChEBI7915_s0_p7_t0;ChEBI50358_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7915_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7915_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7915_s0_p7_t0.sdf