CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189972 (2532125)

Formula C₁₇H₁₄F₂N₂O₅S

MW 396.37

InChIKey UEJFJUPRZZIGRQ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.3913

PSA 102.11

MR 92.6289

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.14253

PM7_Total_Energy_ev -5232.62518

PM7_Electronic_Energy_ev -38495.98554

PM7_Dipole_Debye 5.23756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.672

PM7_LUMO_Energy_ev -1.253

PM7_COSMO_Area_square_ang 347.05

PM7_COSMO_Volue_cubic_ang 412.5

PM7_Electron_Affinity_ev 1.253

PM7_Ionization_Energy_ev 9.672

PM7_Energy_Gap_ev 8.419

PM7_Global_Hardness_ev 4.2095

PM7_Global_Softness_ev 0.2375579047392802

PM7_Chemical_Potential_ev -5.4625

PM7_Electronigativity_ev 5.4625

PM7_Back_Donation_Energy_ev -1.052375

PM7_Electrophilicity_ev 3.5442340242309065

OPENEYE_Name 2-(cyclopropylsulfonylamino)-~{N}-(2,2-difluoro-1,3-benzodioxol-4-yl)benzamide

SMILES c1ccc(c(c1)C(=O)Nc2cccc3c2OC(O3)(F)F)NS(=O)(=O)C4CC4

Canonical_SMILES O=C(c1ccccc1NS(=O)(=O)C1CC1)Nc1cccc2c1OC(O2)(F)F

InChI 1/C17H14F2N2O5S/c18-17(19)25-14-7-3-6-13(15(14)26-17)20-16(22)11-4-1-2-5-12(11)21-27(23,24)10-8-9-10/h1-7,10,21H,8-9H2,(H,20,22)/f/h20H

InChI_3D 1S/C17H14F2N2O5S/c18-17(19)25-14-7-3-6-13(15(14)26-17)20-16(22)11-4-1-2-5-12(11)21-27(23,24)10-8-9-10/h1-7,10,21H,8-9H2,(H,20,22)

AuxInfo 1/1/N:1,2,3,4,5,6,7,14,15,16,8,9,10,11,12,13,17,25,26,18,19,20,21,22,23,24,27/E:(8,9)(18,19)(23,24)/F:m/E:m/CRV:27.6/rA:41nCCCCCCCCCCCCCCCCCNNOOOOOFFSHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d7;d10s11;s8;;s14;s14s15;;s10s13;s9;d13;;;s11s17;s12s17;s17;s17;s16s19d21d22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s18;s19;/rC:.8597,-5.5038,0;1.7225,-6.0093,0;;.8603,-4.5037,0;2.5948,-5.5098,0;0,-1.0058,0;.868,.5079,0;1.7326,-4.0042,0;2.6043,-4.5047,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;1.7332,-3.0042,0;7.1469,-4.2536,0;7.4859,-5.1944,0;6.4996,-5.0184,0;3.2858,-.5036,0;.8674,-2.5037,0;4.1229,-3.635,0;2.5995,-2.5047,0;5.4902,-3.2738,0;4.4841,-5.0023,0;2.6938,.311,0;2.6938,-1.3184,0;4.0289,.1656,0;4.029,-1.1727,0;4.9872,-4.1381,0;.4258,-5.7522,0;1.7201,-6.5093,0;-.4337,.2487,0;.4278,-4.2528,0;3.0262,-5.7626,0;-.4327,-1.2564,0;.868,1.0079,0;7.5808,-4.0051,0;6.827,-3.8694,0;7.4847,-5.6944,0;7.9786,-5.1089,0;6.3273,-5.4877,0;.4343,-2.7535,0;4.1247,-3.135,0;

Duplicates CHEMBL5189972

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189972.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189972.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189972.sdf

Formula	C₁₇H₁₄F₂N₂O₅S
MW	396.37
InChIKey	UEJFJUPRZZIGRQ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.3913
PSA	102.11
MR	92.6289
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.14253
PM7_Total_Energy_ev	-5232.62518
PM7_Electronic_Energy_ev	-38495.98554
PM7_Dipole_Debye	5.23756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.672
PM7_LUMO_Energy_ev	-1.253
PM7_COSMO_Area_square_ang	347.05
PM7_COSMO_Volue_cubic_ang	412.5
PM7_Electron_Affinity_ev	1.253
PM7_Ionization_Energy_ev	9.672
PM7_Energy_Gap_ev	8.419
PM7_Global_Hardness_ev	4.2095
PM7_Global_Softness_ev	0.2375579047392802
PM7_Chemical_Potential_ev	-5.4625
PM7_Electronigativity_ev	5.4625
PM7_Back_Donation_Energy_ev	-1.052375
PM7_Electrophilicity_ev	3.5442340242309065
OPENEYE_Name	2-(cyclopropylsulfonylamino)-~{N}-(2,2-difluoro-1,3-benzodioxol-4-yl)benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2cccc3c2OC(O3)(F)F)NS(=O)(=O)C4CC4
Canonical_SMILES	O=C(c1ccccc1NS(=O)(=O)C1CC1)Nc1cccc2c1OC(O2)(F)F
InChI	1/C17H14F2N2O5S/c18-17(19)25-14-7-3-6-13(15(14)26-17)20-16(22)11-4-1-2-5-12(11)21-27(23,24)10-8-9-10/h1-7,10,21H,8-9H2,(H,20,22)/f/h20H
InChI_3D	1S/C17H14F2N2O5S/c18-17(19)25-14-7-3-6-13(15(14)26-17)20-16(22)11-4-1-2-5-12(11)21-27(23,24)10-8-9-10/h1-7,10,21H,8-9H2,(H,20,22)
AuxInfo	1/1/N:1,2,3,4,5,6,7,14,15,16,8,9,10,11,12,13,17,25,26,18,19,20,21,22,23,24,27/E:(8,9)(18,19)(23,24)/F:m/E:m/CRV:27.6/rA:41nCCCCCCCCCCCCCCCCCNNOOOOOFFSHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d7;d10s11;s8;;s14;s14s15;;s10s13;s9;d13;;;s11s17;s12s17;s17;s17;s16s19d21d22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s18;s19;/rC:.8597,-5.5038,0;1.7225,-6.0093,0;;.8603,-4.5037,0;2.5948,-5.5098,0;0,-1.0058,0;.868,.5079,0;1.7326,-4.0042,0;2.6043,-4.5047,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;1.7332,-3.0042,0;7.1469,-4.2536,0;7.4859,-5.1944,0;6.4996,-5.0184,0;3.2858,-.5036,0;.8674,-2.5037,0;4.1229,-3.635,0;2.5995,-2.5047,0;5.4902,-3.2738,0;4.4841,-5.0023,0;2.6938,.311,0;2.6938,-1.3184,0;4.0289,.1656,0;4.029,-1.1727,0;4.9872,-4.1381,0;.4258,-5.7522,0;1.7201,-6.5093,0;-.4337,.2487,0;.4278,-4.2528,0;3.0262,-5.7626,0;-.4327,-1.2564,0;.868,1.0079,0;7.5808,-4.0051,0;6.827,-3.8694,0;7.4847,-5.6944,0;7.9786,-5.1089,0;6.3273,-5.4877,0;.4343,-2.7535,0;4.1247,-3.135,0;
Duplicates	CHEMBL5189972
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189972.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189972.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189972.sdf