CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199642 (2542625)

Formula C₁₉H₂₀N₂O₅S

MW 388.44

InChIKey FNKNKQQTSOPJCU-UYBDAZJANA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

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 3.55

logP 4.5771

PSA 102.11

MR 102.141

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.99105

PM7_Total_Energy_ev -4628.02318

PM7_Electronic_Energy_ev -37854.60048

PM7_Dipole_Debye 8.70481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 366.52

PM7_COSMO_Volue_cubic_ang 440.38

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -5.045

PM7_Electronigativity_ev 5.045

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 3.1252486493123772

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

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

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

InChI 1/C19H20N2O5S/c1-19(2)25-16-9-5-8-15(17(16)26-19)20-18(22)13-6-3-4-7-14(13)21-27(23,24)12-10-11-12/h3-9,12,21H,10-11H2,1-2H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H20N2O5S/c1-19(2)25-16-9-5-8-15(17(16)26-19)20-18(22)13-6-3-4-7-14(13)21-27(23,24)12-10-11-12/h3-9,12,21H,10-11H2,1-2H3,(H,20,22)

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,14,15,16,8,9,10,11,12,13,17,20,21,22,23,24,25,26,27/E:(1,2)(10,11)(23,24)/F:m/E:m/CRV:27.6/rA:47nCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d7;d10s11;s8;;s14;s14s15;;s17;s17;s10s13;s9;d13;;;s11s17;s12s17;s16s21d23d24;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s21;/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;4.0289,.1656,0;4.5863,-1.6745,0;.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;4.9872,-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;4.3635,-.206,0;3.6943,.5371,0;4.4004,.5002,0;4.9209,-1.3029,0;4.2518,-2.0461,0;4.9579,-2.0091,0;.4343,-2.7535,0;4.1247,-3.135,0;

Duplicates CHEMBL5199642

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199642.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199642.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199642.sdf

Formula	C₁₉H₂₀N₂O₅S
MW	388.44
InChIKey	FNKNKQQTSOPJCU-UYBDAZJANA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
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	3.55
logP	4.5771
PSA	102.11
MR	102.141
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.99105
PM7_Total_Energy_ev	-4628.02318
PM7_Electronic_Energy_ev	-37854.60048
PM7_Dipole_Debye	8.70481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	366.52
PM7_COSMO_Volue_cubic_ang	440.38
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-5.045
PM7_Electronigativity_ev	5.045
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	3.1252486493123772
OPENEYE_Name	2-(cyclopropylsulfonylamino)-~{N}-(2,2-dimethyl-1,3-benzodioxol-4-yl)benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2cccc3c2OC(O3)(C)C)NS(=O)(=O)C4CC4
Canonical_SMILES	O=C(c1ccccc1NS(=O)(=O)C1CC1)Nc1cccc2c1OC(O2)(C)C
InChI	1/C19H20N2O5S/c1-19(2)25-16-9-5-8-15(17(16)26-19)20-18(22)13-6-3-4-7-14(13)21-27(23,24)12-10-11-12/h3-9,12,21H,10-11H2,1-2H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H20N2O5S/c1-19(2)25-16-9-5-8-15(17(16)26-19)20-18(22)13-6-3-4-7-14(13)21-27(23,24)12-10-11-12/h3-9,12,21H,10-11H2,1-2H3,(H,20,22)
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,14,15,16,8,9,10,11,12,13,17,20,21,22,23,24,25,26,27/E:(1,2)(10,11)(23,24)/F:m/E:m/CRV:27.6/rA:47nCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d7;d10s11;s8;;s14;s14s15;;s17;s17;s10s13;s9;d13;;;s11s17;s12s17;s16s21d23d24;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s21;/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;4.0289,.1656,0;4.5863,-1.6745,0;.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;4.9872,-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;4.3635,-.206,0;3.6943,.5371,0;4.4004,.5002,0;4.9209,-1.3029,0;4.2518,-2.0461,0;4.9579,-2.0091,0;.4343,-2.7535,0;4.1247,-3.135,0;
Duplicates	CHEMBL5199642
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199642.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199642.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199642.sdf