CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190072 (104170)

Formula C₁₆H₁₅F₂N₃O₅S

MW 399.37

InChIKey FCJYMBZQIJDMMM-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 3.6312

PSA 111.78

MR 91.0477

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.99522

PM7_Total_Energy_ev -5308.9612

PM7_Electronic_Energy_ev -36947.17801

PM7_Dipole_Debye 5.33766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.381

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 370.2

PM7_COSMO_Volue_cubic_ang 409.78

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 9.381

PM7_Energy_Gap_ev 8.443

PM7_Global_Hardness_ev 4.2215

PM7_Global_Softness_ev 0.23688262465948123

PM7_Chemical_Potential_ev -5.1595

PM7_Electronigativity_ev 5.1595

PM7_Back_Donation_Energy_ev -1.055375

PM7_Electrophilicity_ev 3.1529598780054484

OPENEYE_Name 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfonyl]-1~{H}-benzimidazole

SMILES c1cc(cc2c1nc([nH]2)S(=O)(=O)Cc3c(c(ccn3)OC)OC)OC(F)F

Canonical_SMILES COc1c(OC)ccnc1CS(=O)(=O)c1nc2c([nH]1)cc(cc2)OC(F)F

InChI 1/C16H15F2N3O5S/c1-24-13-5-6-19-12(14(13)25-2)8-27(22,23)16-20-10-4-3-9(26-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)/f/h21H

InChI_3D 1S/C16H15F2N3O5S/c1-24-13-5-6-19-12(14(13)25-2)8-27(22,23)16-20-10-4-3-9(26-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)

AuxInfo 1/1/N:13,14,2,1,3,5,4,15,8,6,7,11,9,10,16,12,25,26,17,18,19,20,21,22,23,24,27/E:(17,18)(22,23)/F:m/E:m/CRV:27.6/rA:42nCCCCCCCCCCCCCCCCNNNOOOOOFFSHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s4d6;s2d4;s3;d9;s10;;;;s11;;s5d11;s6d12;s7s12;;;s9s13;s10s14;s8s16;s16;s16;s12s15d20d21;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s16;s19;/rC:.868,-.4979,0;;8.2909,.5114,0;.868,1.5137,0;7.791,-.3606,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;7.7858,1.3745,0;6.7858,1.3744,0;6.2858,.5024,0;3.2858,.5022,0;9.2832,2.2451,0;4.9084,2.887,0;5.2858,.5023,0;-1.732,1.0008,0;6.7859,-.3696,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2857,1.5023,0;4.2859,-.4977,0;8.2832,2.242,0;5.9084,2.8886,0;-.8675,1.5033,0;-2.2346,1.8653,0;-2.5966,.4982,0;4.2858,.5023,0;.8677,-.9979,0;-.4327,-.2506,0;8.7909,.5137,0;.868,2.0137,0;8.0435,-.7921,0;9.2847,1.7451,0;9.2817,2.7451,0;9.7832,2.2466,0;4.9092,2.387,0;4.9076,3.387,0;4.4084,2.8863,0;5.2858,.0023,0;5.2858,1.0023,0;-1.4808,.5685,0;2.8483,1.7923,0;

Duplicates ChEBI190072

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190072.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190072.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190072.sdf

Formula	C₁₆H₁₅F₂N₃O₅S
MW	399.37
InChIKey	FCJYMBZQIJDMMM-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	3.6312
PSA	111.78
MR	91.0477
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.99522
PM7_Total_Energy_ev	-5308.9612
PM7_Electronic_Energy_ev	-36947.17801
PM7_Dipole_Debye	5.33766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.381
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	370.2
PM7_COSMO_Volue_cubic_ang	409.78
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	9.381
PM7_Energy_Gap_ev	8.443
PM7_Global_Hardness_ev	4.2215
PM7_Global_Softness_ev	0.23688262465948123
PM7_Chemical_Potential_ev	-5.1595
PM7_Electronigativity_ev	5.1595
PM7_Back_Donation_Energy_ev	-1.055375
PM7_Electrophilicity_ev	3.1529598780054484
OPENEYE_Name	6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfonyl]-1~{H}-benzimidazole
SMILES	c1cc(cc2c1nc([nH]2)S(=O)(=O)Cc3c(c(ccn3)OC)OC)OC(F)F
Canonical_SMILES	COc1c(OC)ccnc1CS(=O)(=O)c1nc2c([nH]1)cc(cc2)OC(F)F
InChI	1/C16H15F2N3O5S/c1-24-13-5-6-19-12(14(13)25-2)8-27(22,23)16-20-10-4-3-9(26-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)/f/h21H
InChI_3D	1S/C16H15F2N3O5S/c1-24-13-5-6-19-12(14(13)25-2)8-27(22,23)16-20-10-4-3-9(26-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
AuxInfo	1/1/N:13,14,2,1,3,5,4,15,8,6,7,11,9,10,16,12,25,26,17,18,19,20,21,22,23,24,27/E:(17,18)(22,23)/F:m/E:m/CRV:27.6/rA:42nCCCCCCCCCCCCCCCCNNNOOOOOFFSHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s4d6;s2d4;s3;d9;s10;;;;s11;;s5d11;s6d12;s7s12;;;s9s13;s10s14;s8s16;s16;s16;s12s15d20d21;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s16;s19;/rC:.868,-.4979,0;;8.2909,.5114,0;.868,1.5137,0;7.791,-.3606,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;7.7858,1.3745,0;6.7858,1.3744,0;6.2858,.5024,0;3.2858,.5022,0;9.2832,2.2451,0;4.9084,2.887,0;5.2858,.5023,0;-1.732,1.0008,0;6.7859,-.3696,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2857,1.5023,0;4.2859,-.4977,0;8.2832,2.242,0;5.9084,2.8886,0;-.8675,1.5033,0;-2.2346,1.8653,0;-2.5966,.4982,0;4.2858,.5023,0;.8677,-.9979,0;-.4327,-.2506,0;8.7909,.5137,0;.868,2.0137,0;8.0435,-.7921,0;9.2847,1.7451,0;9.2817,2.7451,0;9.7832,2.2466,0;4.9092,2.387,0;4.9076,3.387,0;4.4084,2.8863,0;5.2858,.0023,0;5.2858,1.0023,0;-1.4808,.5685,0;2.8483,1.7923,0;
Duplicates	ChEBI190072
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190072.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190072.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190072.sdf