CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195297 (2537993)

Formula C₂₂H₂₂N₂O₄S

MW 410.49

InChIKey PLYMUOZOORWKFK-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 5.6217

PSA 92.88

MR 115.231

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.15282

PM7_Total_Energy_ev -4728.08979

PM7_Electronic_Energy_ev -40715.8021

PM7_Dipole_Debye 10.07499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev -1.323

PM7_COSMO_Area_square_ang 391.37

PM7_COSMO_Volue_cubic_ang 487.15

PM7_Electron_Affinity_ev 1.323

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 7.589

PM7_Global_Hardness_ev 3.7945

PM7_Global_Softness_ev 0.2635393332454869

PM7_Chemical_Potential_ev -5.1175

PM7_Electronigativity_ev 5.1175

PM7_Back_Donation_Energy_ev -0.948625

PM7_Electrophilicity_ev 3.4508902688101197

OPENEYE_Name 3-(cyclopropylsulfonylamino)-~{N}-(2-ethoxyphenyl)naphthalene-2-carboxamide

SMILES c1ccc2cc(c(cc2c1)C(=O)Nc3ccccc3OCC)NS(=O)(=O)C4CC4

Canonical_SMILES CCOc1ccccc1NC(=O)c1cc2ccccc2cc1NS(=O)(=O)C1CC1

InChI 1/C22H22N2O4S/c1-2-28-21-10-6-5-9-19(21)23-22(25)18-13-15-7-3-4-8-16(15)14-20(18)24-29(26,27)17-11-12-17/h3-10,13-14,17,24H,2,11-12H2,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H22N2O4S/c1-2-28-21-10-6-5-9-19(21)23-22(25)18-13-15-7-3-4-8-16(15)14-20(18)24-29(26,27)17-11-12-17/h3-10,13-14,17,24H,2,11-12H2,1H3,(H,23,25)

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,18,19,9,10,11,12,20,13,14,15,16,17,23,24,25,26,27,28,29/E:(11,12)(26,27)/F:m/E:m/CRV:29.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d5s9;d6s10s11;d9;d7;d10s13;d8s14;s13;;s18;s18s19;;s21;s14s17;s15;d17;;;s16s22;s20s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s24;/rC:;0,1.0057,0;6.0695,-3.5034,0;6.9385,-3.0085,0;.8679,-.4978,0;.8679,1.5135,0;5.2035,-3.0032,0;6.9416,-2.0033,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;5.2066,-1.998,0;3.4735,1.0079,0;6.0757,-1.493,0;4.3408,-.4979,0;5.9746,4.8083,0;5.3318,5.5744,0;4.9881,4.6333,0;7.8138,.5017,0;6.9463,.0044,0;4.3407,-1.4979,0;4.9888,1.8833,0;5.2069,.002,0;5.9885,2.8836,0;3.9885,2.883,0;6.0787,-.493,0;4.9885,2.8833,0;-.4327,-.2506,0;-.4337,1.2544,0;6.068,-4.0034,0;7.3704,-3.2605,0;.8677,-.9978,0;.8679,2.0135,0;4.7701,-3.2525,0;7.3761,-1.7559,0;2.6037,-.9989,0;2.5999,2.0124,0;6.4075,5.0584,0;6.1459,4.3385,0;4.899,5.8247,0;5.6534,5.9572,0;4.4957,4.7204,0;8.0625,.0679,0;7.5652,.9355,0;8.2476,.7504,0;6.6976,.4381,0;7.195,-.4294,0;3.9076,-1.7479,0;5.4219,1.6334,0;

Duplicates CHEMBL5195297

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195297.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195297.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195297.sdf

Formula	C₂₂H₂₂N₂O₄S
MW	410.49
InChIKey	PLYMUOZOORWKFK-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	5.6217
PSA	92.88
MR	115.231
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.15282
PM7_Total_Energy_ev	-4728.08979
PM7_Electronic_Energy_ev	-40715.8021
PM7_Dipole_Debye	10.07499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	-1.323
PM7_COSMO_Area_square_ang	391.37
PM7_COSMO_Volue_cubic_ang	487.15
PM7_Electron_Affinity_ev	1.323
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	7.589
PM7_Global_Hardness_ev	3.7945
PM7_Global_Softness_ev	0.2635393332454869
PM7_Chemical_Potential_ev	-5.1175
PM7_Electronigativity_ev	5.1175
PM7_Back_Donation_Energy_ev	-0.948625
PM7_Electrophilicity_ev	3.4508902688101197
OPENEYE_Name	3-(cyclopropylsulfonylamino)-~{N}-(2-ethoxyphenyl)naphthalene-2-carboxamide
SMILES	c1ccc2cc(c(cc2c1)C(=O)Nc3ccccc3OCC)NS(=O)(=O)C4CC4
Canonical_SMILES	CCOc1ccccc1NC(=O)c1cc2ccccc2cc1NS(=O)(=O)C1CC1
InChI	1/C22H22N2O4S/c1-2-28-21-10-6-5-9-19(21)23-22(25)18-13-15-7-3-4-8-16(15)14-20(18)24-29(26,27)17-11-12-17/h3-10,13-14,17,24H,2,11-12H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H22N2O4S/c1-2-28-21-10-6-5-9-19(21)23-22(25)18-13-15-7-3-4-8-16(15)14-20(18)24-29(26,27)17-11-12-17/h3-10,13-14,17,24H,2,11-12H2,1H3,(H,23,25)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,18,19,9,10,11,12,20,13,14,15,16,17,23,24,25,26,27,28,29/E:(11,12)(26,27)/F:m/E:m/CRV:29.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d5s9;d6s10s11;d9;d7;d10s13;d8s14;s13;;s18;s18s19;;s21;s14s17;s15;d17;;;s16s22;s20s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s24;/rC:;0,1.0057,0;6.0695,-3.5034,0;6.9385,-3.0085,0;.8679,-.4978,0;.8679,1.5135,0;5.2035,-3.0032,0;6.9416,-2.0033,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;5.2066,-1.998,0;3.4735,1.0079,0;6.0757,-1.493,0;4.3408,-.4979,0;5.9746,4.8083,0;5.3318,5.5744,0;4.9881,4.6333,0;7.8138,.5017,0;6.9463,.0044,0;4.3407,-1.4979,0;4.9888,1.8833,0;5.2069,.002,0;5.9885,2.8836,0;3.9885,2.883,0;6.0787,-.493,0;4.9885,2.8833,0;-.4327,-.2506,0;-.4337,1.2544,0;6.068,-4.0034,0;7.3704,-3.2605,0;.8677,-.9978,0;.8679,2.0135,0;4.7701,-3.2525,0;7.3761,-1.7559,0;2.6037,-.9989,0;2.5999,2.0124,0;6.4075,5.0584,0;6.1459,4.3385,0;4.899,5.8247,0;5.6534,5.9572,0;4.4957,4.7204,0;8.0625,.0679,0;7.5652,.9355,0;8.2476,.7504,0;6.6976,.4381,0;7.195,-.4294,0;3.9076,-1.7479,0;5.4219,1.6334,0;
Duplicates	CHEMBL5195297
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195297.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195297.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195297.sdf