CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195557 (108594)

Formula C₂₁H₁₉N₃O₄S₂

MW 441.52

InChIKey OWHBVKBNNRYMIN-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 5.6502

PSA 137.17

MR 119.041

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.87663

PM7_Total_Energy_ev -4927.49861

PM7_Electronic_Energy_ev -39904.41167

PM7_Dipole_Debye 12.72876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.548

PM7_LUMO_Energy_ev -1.109

PM7_COSMO_Area_square_ang 417.17

PM7_COSMO_Volue_cubic_ang 493.73

PM7_Electron_Affinity_ev 1.109

PM7_Ionization_Energy_ev 8.548

PM7_Energy_Gap_ev 7.439

PM7_Global_Hardness_ev 3.7195

PM7_Global_Softness_ev 0.2688533405027557

PM7_Chemical_Potential_ev -4.8285

PM7_Electronigativity_ev 4.8285

PM7_Back_Donation_Energy_ev -0.929875

PM7_Electrophilicity_ev 3.1340788076354347

OPENEYE_Name ~{N}-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxy-phenyl)methylamino]benzenesulfonamide

SMILES c1ccc2c(c1)nc(s2)NS(=O)(=O)c3ccc(cc3)NCc4cccc(c4O)OC

Canonical_SMILES COc1cccc(c1O)CNc1ccc(cc1)S(=O)(=O)Nc1nc2c(s1)cccc2

InChI 1/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)/f/h24H

InChI_3D 1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)

AuxInfo 1/1/N:20,1,2,3,4,5,8,9,6,7,10,11,21,12,14,18,13,15,17,16,19,23,22,24,27,25,26,28,29,30/E:(9,10)(11,12)(26,27)/F:m/E:m/CRV:30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s3;s2;d6;s7;s4;d5;s6d7;d8;d12s15;d9s13;s10d11;;;s12;s13d19;s14s21;s19;;;s16;s15s20;s17s19;s18s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s23;s24;s27;/rC:;0,1.0058,0;4.2853,7.4366,0;4.7855,6.5706,0;.868,-.4978,0;6.7934,3.111,0;5.2908,3.9784,0;4.7802,8.3056,0;.868,1.5138,0;6.2908,2.2405,0;4.7882,3.1079,0;5.7906,6.5736,0;1.736,-.0012,0;6.2908,3.9756,0;5.7854,8.3086,0;6.2957,7.4427,0;1.736,1.0058,0;5.2857,2.2345,0;3.2858,.5023,0;5.7751,10.0406,0;6.2907,5.7076,0;2.6938,-.3125,0;6.7907,4.8416,0;4.2858,.5024,0;5.6518,.8685,0;3.9197,1.8684,0;7.2957,7.4457,0;6.2803,9.1776,0;2.6938,1.3169,0;4.7857,1.3684,0;-.4327,-.2506,0;-.4337,1.2545,0;3.7853,7.4351,0;4.5361,6.1372,0;.8677,-.9978,0;7.2934,3.1118,0;5.0414,4.4118,0;4.5283,8.7375,0;.868,2.0138,0;6.5421,1.8082,0;4.2882,3.1093,0;5.3436,9.7881,0;6.2066,10.2932,0;5.5225,10.4722,0;6.7237,5.9577,0;5.8577,5.4576,0;7.2907,4.8417,0;4.5358,.0694,0;7.547,7.0134,0;

Duplicates ChEBI195557

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195557.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195557.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195557.sdf

Formula	C₂₁H₁₉N₃O₄S₂
MW	441.52
InChIKey	OWHBVKBNNRYMIN-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	5.6502
PSA	137.17
MR	119.041
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.87663
PM7_Total_Energy_ev	-4927.49861
PM7_Electronic_Energy_ev	-39904.41167
PM7_Dipole_Debye	12.72876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.548
PM7_LUMO_Energy_ev	-1.109
PM7_COSMO_Area_square_ang	417.17
PM7_COSMO_Volue_cubic_ang	493.73
PM7_Electron_Affinity_ev	1.109
PM7_Ionization_Energy_ev	8.548
PM7_Energy_Gap_ev	7.439
PM7_Global_Hardness_ev	3.7195
PM7_Global_Softness_ev	0.2688533405027557
PM7_Chemical_Potential_ev	-4.8285
PM7_Electronigativity_ev	4.8285
PM7_Back_Donation_Energy_ev	-0.929875
PM7_Electrophilicity_ev	3.1340788076354347
OPENEYE_Name	~{N}-(1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxy-phenyl)methylamino]benzenesulfonamide
SMILES	c1ccc2c(c1)nc(s2)NS(=O)(=O)c3ccc(cc3)NCc4cccc(c4O)OC
Canonical_SMILES	COc1cccc(c1O)CNc1ccc(cc1)S(=O)(=O)Nc1nc2c(s1)cccc2
InChI	1/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)/f/h24H
InChI_3D	1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)
AuxInfo	1/1/N:20,1,2,3,4,5,8,9,6,7,10,11,21,12,14,18,13,15,17,16,19,23,22,24,27,25,26,28,29,30/E:(9,10)(11,12)(26,27)/F:m/E:m/CRV:30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s3;s2;d6;s7;s4;d5;s6d7;d8;d12s15;d9s13;s10d11;;;s12;s13d19;s14s21;s19;;;s16;s15s20;s17s19;s18s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s23;s24;s27;/rC:;0,1.0058,0;4.2853,7.4366,0;4.7855,6.5706,0;.868,-.4978,0;6.7934,3.111,0;5.2908,3.9784,0;4.7802,8.3056,0;.868,1.5138,0;6.2908,2.2405,0;4.7882,3.1079,0;5.7906,6.5736,0;1.736,-.0012,0;6.2908,3.9756,0;5.7854,8.3086,0;6.2957,7.4427,0;1.736,1.0058,0;5.2857,2.2345,0;3.2858,.5023,0;5.7751,10.0406,0;6.2907,5.7076,0;2.6938,-.3125,0;6.7907,4.8416,0;4.2858,.5024,0;5.6518,.8685,0;3.9197,1.8684,0;7.2957,7.4457,0;6.2803,9.1776,0;2.6938,1.3169,0;4.7857,1.3684,0;-.4327,-.2506,0;-.4337,1.2545,0;3.7853,7.4351,0;4.5361,6.1372,0;.8677,-.9978,0;7.2934,3.1118,0;5.0414,4.4118,0;4.5283,8.7375,0;.868,2.0138,0;6.5421,1.8082,0;4.2882,3.1093,0;5.3436,9.7881,0;6.2066,10.2932,0;5.5225,10.4722,0;6.7237,5.9577,0;5.8577,5.4576,0;7.2907,4.8417,0;4.5358,.0694,0;7.547,7.0134,0;
Duplicates	ChEBI195557
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195557.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195557.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195557.sdf