CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199609 (2542595)

Formula C₂₂H₂₁N₃O₅S

MW 439.49

InChIKey MKLDLWVVCOOZHL-LQFNOIFHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 4.4367

PSA 115

MR 114.67

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.21782

PM7_Total_Energy_ev -5196.81693

PM7_Electronic_Energy_ev -44160.57779

PM7_Dipole_Debye 8.31298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev -0.691

PM7_COSMO_Area_square_ang 407.96

PM7_COSMO_Volue_cubic_ang 493.66

PM7_Electron_Affinity_ev 0.691

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 8.599

PM7_Global_Hardness_ev 4.2995

PM7_Global_Softness_ev 0.23258518432375858

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -1.074875

PM7_Electrophilicity_ev 2.8962775031980463

OPENEYE_Name 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methyl-~{N}-(3-pyridylmethyl)benzamide

SMILES c1cc(cnc1)CNC(=O)c2ccc(c(c2)NS(=O)(=O)c3ccc4c(c3)OCCO4)C

Canonical_SMILES Cc1ccc(cc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1cccnc1

InChI 1/C22H21N3O5S/c1-15-4-5-17(22(26)24-14-16-3-2-8-23-13-16)11-19(15)25-31(27,28)18-6-7-20-21(12-18)30-10-9-29-20/h2-8,11-13,25H,9-10,14H2,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C22H21N3O5S/c1-15-4-5-17(22(26)24-14-16-3-2-8-23-13-16)11-19(15)25-31(27,28)18-6-7-20-21(12-18)30-10-9-29-20/h2-8,11-13,25H,9-10,14H2,1H3,(H,24,26)

AuxInfo 1/1/N:21,1,3,4,2,6,5,9,19,20,7,8,10,22,13,12,11,17,14,15,16,18,23,25,24,26,27,28,29,30,31/E:(27,28)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;s1;;s2d7;s3d10;s4;s7d13;s5;s8d15;s6d8;s11;;s19;s13;s12;d9s10;s14;s18s22;d18;;;s15s19;s16s20;s17s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s21;s22;s22;s24;s25;/rC:-.8675,.4975,0;3.4619,-3.0063,0;;4.3251,-3.5113,0;5.8595,2.3766,0;5.861,1.371,0;4.3339,-1.5062,0;7.597,1.3634,0;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;5.1971,-3.0113,0;5.2059,-2.0062,0;6.7354,2.8705,0;7.6048,2.365,0;6.7298,.8644,0;2.5966,-1.505,0;7.6088,4.3728,0;8.4783,3.8673,0;6.0602,-3.5163,0;1.7328,-.0038,0;0,2.0104,0;6.724,-1.1356,0;2.5981,-.505,0;1.7299,-2.0038,0;7.7269,-.1385,0;5.7269,-.1327,0;6.7336,3.8734,0;8.4724,2.8624,0;6.7269,-.1356,0;-1.3001,.2469,0;3.0282,-3.255,0;0,-.5,0;4.3229,-4.0113,0;5.4276,2.6285,0;5.4276,1.1217,0;4.3339,-1.0062,0;8.0289,1.1114,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.2891,4.7572,0;7.9317,4.7546,0;8.6512,4.3364,0;8.9703,3.778,0;5.8076,-3.9479,0;6.3127,-3.0848,0;6.4917,-3.7688,0;1.4822,-.4364,0;1.9834,.4289,0;7.1563,-1.3868,0;3.0315,-.2556,0;

Duplicates CHEMBL5199609

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199609.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199609.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199609.sdf

Formula	C₂₂H₂₁N₃O₅S
MW	439.49
InChIKey	MKLDLWVVCOOZHL-LQFNOIFHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	4.4367
PSA	115
MR	114.67
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.21782
PM7_Total_Energy_ev	-5196.81693
PM7_Electronic_Energy_ev	-44160.57779
PM7_Dipole_Debye	8.31298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	-0.691
PM7_COSMO_Area_square_ang	407.96
PM7_COSMO_Volue_cubic_ang	493.66
PM7_Electron_Affinity_ev	0.691
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	8.599
PM7_Global_Hardness_ev	4.2995
PM7_Global_Softness_ev	0.23258518432375858
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-1.074875
PM7_Electrophilicity_ev	2.8962775031980463
OPENEYE_Name	3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methyl-~{N}-(3-pyridylmethyl)benzamide
SMILES	c1cc(cnc1)CNC(=O)c2ccc(c(c2)NS(=O)(=O)c3ccc4c(c3)OCCO4)C
Canonical_SMILES	Cc1ccc(cc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1cccnc1
InChI	1/C22H21N3O5S/c1-15-4-5-17(22(26)24-14-16-3-2-8-23-13-16)11-19(15)25-31(27,28)18-6-7-20-21(12-18)30-10-9-29-20/h2-8,11-13,25H,9-10,14H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C22H21N3O5S/c1-15-4-5-17(22(26)24-14-16-3-2-8-23-13-16)11-19(15)25-31(27,28)18-6-7-20-21(12-18)30-10-9-29-20/h2-8,11-13,25H,9-10,14H2,1H3,(H,24,26)
AuxInfo	1/1/N:21,1,3,4,2,6,5,9,19,20,7,8,10,22,13,12,11,17,14,15,16,18,23,25,24,26,27,28,29,30,31/E:(27,28)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;s1;;s2d7;s3d10;s4;s7d13;s5;s8d15;s6d8;s11;;s19;s13;s12;d9s10;s14;s18s22;d18;;;s15s19;s16s20;s17s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s21;s22;s22;s24;s25;/rC:-.8675,.4975,0;3.4619,-3.0063,0;;4.3251,-3.5113,0;5.8595,2.3766,0;5.861,1.371,0;4.3339,-1.5062,0;7.597,1.3634,0;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;5.1971,-3.0113,0;5.2059,-2.0062,0;6.7354,2.8705,0;7.6048,2.365,0;6.7298,.8644,0;2.5966,-1.505,0;7.6088,4.3728,0;8.4783,3.8673,0;6.0602,-3.5163,0;1.7328,-.0038,0;0,2.0104,0;6.724,-1.1356,0;2.5981,-.505,0;1.7299,-2.0038,0;7.7269,-.1385,0;5.7269,-.1327,0;6.7336,3.8734,0;8.4724,2.8624,0;6.7269,-.1356,0;-1.3001,.2469,0;3.0282,-3.255,0;0,-.5,0;4.3229,-4.0113,0;5.4276,2.6285,0;5.4276,1.1217,0;4.3339,-1.0062,0;8.0289,1.1114,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.2891,4.7572,0;7.9317,4.7546,0;8.6512,4.3364,0;8.9703,3.778,0;5.8076,-3.9479,0;6.3127,-3.0848,0;6.4917,-3.7688,0;1.4822,-.4364,0;1.9834,.4289,0;7.1563,-1.3868,0;3.0315,-.2556,0;
Duplicates	CHEMBL5199609
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199609.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199609.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199609.sdf