CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191873 (2534215)

Formula C₁₉H₁₇FN₂O₅S

MW 404.41

InChIKey NFJUENWKJAGUPA-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 5.0341

PSA 111.22

MR 101.54

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.51366

PM7_Total_Energy_ev -5052.86478

PM7_Electronic_Energy_ev -38824.72893

PM7_Dipole_Debye 3.48931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 372.71

PM7_COSMO_Volue_cubic_ang 445.17

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -5.064

PM7_Electronigativity_ev 5.064

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 3.2851775557263645

OPENEYE_Name [2-fluoro-4-[5-[methyl(o-tolyl)carbamoyl]-2-furyl]phenyl] sulfamate

SMILES c1ccc(c(c1)C)N(C(=O)c2ccc(o2)c3ccc(c(c3)F)OS(=O)(=O)N)C

Canonical_SMILES O=C(N(c1ccccc1C)C)c1ccc(o1)c1ccc(c(c1)F)OS(=O)(=O)N

InChI 1/C19H17FN2O5S/c1-12-5-3-4-6-15(12)22(2)19(23)18-10-9-16(26-18)13-7-8-17(14(20)11-13)27-28(21,24)25/h3-11H,1-2H3,(H2,21,24,25)/f/h21H2

InChI_3D 1S/C19H17FN2O5S/c1-12-5-3-4-6-15(12)22(2)19(23)18-10-9-16(26-18)13-7-8-17(14(20)11-13)27-28(21,24)25/h3-11H,1-2H3,(H2,21,24,25)

AuxInfo 1/1/N:18,19,1,2,4,5,3,6,7,8,9,11,10,14,12,15,13,16,17,27,20,21,22,23,24,25,26,28/E:(24,25)/F:m/E:m/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOOOFSHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s7;;s3d9;d4;d5s11;s6;s9d13;d7s10;d8;s16;s11;;;s12s17s19;d17;;;s15s16;s13;s14;s20d23d24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;/rC:5.8714,1.5156,0;5.1311,2.1879,0;-2.0015,.592,0;5.6649,.5371,0;4.1746,1.8786,0;-2.9541,.8965,0;;1.0015,0,0;-1.4685,2.2433,0;-1.2577,1.2604,0;4.7085,.2278,0;3.9585,.897,0;-3.1649,1.8794,0;-2.4232,2.5577,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;4.3473,-1.4845,0;2.7977,-.3885,0;-6.2445,2.4794,0;3.007,.5893,0;2.4741,2.2373,0;-6.3117,1.0667,0;-4.8991,.9995,0;.5008,1.5426,0;-4.8319,2.4121,0;-2.6329,3.5355,0;-5.5718,1.7394,0;6.3471,1.6694,0;5.2364,2.6767,0;-1.8967,.1032,0;6.0365,.2025,0;3.8045,2.2148,0;-3.3246,.5607,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0966,2.5774,0;3.858,-1.3813,0;4.8365,-1.5877,0;4.2441,-1.9738,0;3.2866,-.4932,0;2.3088,-.2839,0;2.6931,-.8775,0;-6.733,2.3731,0;-6.0922,2.9556,0;

Duplicates CHEMBL5191873

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191873.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191873.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191873.sdf

Formula	C₁₉H₁₇FN₂O₅S
MW	404.41
InChIKey	NFJUENWKJAGUPA-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	5.0341
PSA	111.22
MR	101.54
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.51366
PM7_Total_Energy_ev	-5052.86478
PM7_Electronic_Energy_ev	-38824.72893
PM7_Dipole_Debye	3.48931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	372.71
PM7_COSMO_Volue_cubic_ang	445.17
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-5.064
PM7_Electronigativity_ev	5.064
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	3.2851775557263645
OPENEYE_Name	[2-fluoro-4-[5-[methyl(o-tolyl)carbamoyl]-2-furyl]phenyl] sulfamate
SMILES	c1ccc(c(c1)C)N(C(=O)c2ccc(o2)c3ccc(c(c3)F)OS(=O)(=O)N)C
Canonical_SMILES	O=C(N(c1ccccc1C)C)c1ccc(o1)c1ccc(c(c1)F)OS(=O)(=O)N
InChI	1/C19H17FN2O5S/c1-12-5-3-4-6-15(12)22(2)19(23)18-10-9-16(26-18)13-7-8-17(14(20)11-13)27-28(21,24)25/h3-11H,1-2H3,(H2,21,24,25)/f/h21H2
InChI_3D	1S/C19H17FN2O5S/c1-12-5-3-4-6-15(12)22(2)19(23)18-10-9-16(26-18)13-7-8-17(14(20)11-13)27-28(21,24)25/h3-11H,1-2H3,(H2,21,24,25)
AuxInfo	1/1/N:18,19,1,2,4,5,3,6,7,8,9,11,10,14,12,15,13,16,17,27,20,21,22,23,24,25,26,28/E:(24,25)/F:m/E:m/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOOOFSHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s7;;s3d9;d4;d5s11;s6;s9d13;d7s10;d8;s16;s11;;;s12s17s19;d17;;;s15s16;s13;s14;s20d23d24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;/rC:5.8714,1.5156,0;5.1311,2.1879,0;-2.0015,.592,0;5.6649,.5371,0;4.1746,1.8786,0;-2.9541,.8965,0;;1.0015,0,0;-1.4685,2.2433,0;-1.2577,1.2604,0;4.7085,.2278,0;3.9585,.897,0;-3.1649,1.8794,0;-2.4232,2.5577,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;4.3473,-1.4845,0;2.7977,-.3885,0;-6.2445,2.4794,0;3.007,.5893,0;2.4741,2.2373,0;-6.3117,1.0667,0;-4.8991,.9995,0;.5008,1.5426,0;-4.8319,2.4121,0;-2.6329,3.5355,0;-5.5718,1.7394,0;6.3471,1.6694,0;5.2364,2.6767,0;-1.8967,.1032,0;6.0365,.2025,0;3.8045,2.2148,0;-3.3246,.5607,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0966,2.5774,0;3.858,-1.3813,0;4.8365,-1.5877,0;4.2441,-1.9738,0;3.2866,-.4932,0;2.3088,-.2839,0;2.6931,-.8775,0;-6.733,2.3731,0;-6.0922,2.9556,0;
Duplicates	CHEMBL5191873
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191873.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191873.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191873.sdf