CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197745_p7 (2540641)

Formula C₁₇H₁₉N₂O₂S₂

MW 347.47

InChIKey KAQRASNRSBSXMM-UDHIMXHFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.6359

PSA 113.39

MR 95.9458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.68116

PM7_Total_Energy_ev -3654.08121

PM7_Electronic_Energy_ev -25862.54867

PM7_Dipole_Debye 12.00959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.726

PM7_LUMO_Energy_ev -4.278

PM7_COSMO_Area_square_ang 364.86

PM7_COSMO_Volue_cubic_ang 402.73

PM7_Electron_Affinity_ev 4.278

PM7_Ionization_Energy_ev 11.726

PM7_Energy_Gap_ev 7.448

PM7_Global_Hardness_ev 3.724

PM7_Global_Softness_ev 0.26852846401718583

PM7_Chemical_Potential_ev -8.002

PM7_Electronigativity_ev 8.002

PM7_Back_Donation_Energy_ev -0.931

PM7_Electrophilicity_ev 8.59720784103115

OPENEYE_Name benzothiophen-3-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]ammonium

SMILES c1ccc2c(c1)c(cs2)C[NH2+]CCc3ccc(cc3)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1ccc(cc1)CC[NH2+]Cc1csc2c1cccc2

InChI 1/C17H18N2O2S2/c18-23(20,21)15-7-5-13(6-8-15)9-10-19-11-14-12-22-17-4-2-1-3-16(14)17/h1-8,12,19H,9-11H2,(H2,18,20,21)/p+1/fC17H19N2O2S2/h19H,18H2/q+1

InChI_3D 1S/C17H18N2O2S2/c18-23(20,21)15-7-5-13(6-8-15)9-10-19-11-14-12-22-17-4-2-1-3-16(14)17/h1-8,12,19H,9-11H2,(H2,18,20,21)/p+1

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,15,17,16,9,11,12,14,10,13,18,19,20,21,22,23/E:(5,6)(7,8)(20,21)/F:m/E:m/CRV:23.6/rA:42nCCCCCCCCCCCCCCCCCNN+OOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s11;s12;s15;;s16s17;;;s9s13;s14s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;0,1.0058,0;.868,-.4978,0;5.2174,-5.273,0;3.5673,-5.809,0;.868,1.5138,0;5.528,-6.229,0;3.8779,-6.7651,0;3.2858,.5023,0;1.736,-.0012,0;4.2387,-5.0679,0;2.6938,-.3125,0;1.736,1.0058,0;4.8598,-6.9799,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.6207,-3.1657,0;5.4777,-8.882,0;3.3117,-2.2146,0;6.1198,-7.622,0;4.2177,-8.2399,0;2.6938,1.3169,0;5.1688,-7.931,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.5515,-4.9009,0;3.0784,-5.7044,0;.868,2.0138,0;6.0174,-6.3315,0;3.5422,-7.1356,0;3.7858,.5023,0;3.4541,-4.2713,0;4.4052,-3.9623,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;5.9668,-8.986,0;5.1432,-9.2536,0;3.7873,-2.0602,0;2.8362,-2.3691,0;

Duplicates CHEMBL5197745_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197745_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197745_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197745_p7.sdf

Formula	C₁₇H₁₉N₂O₂S₂
MW	347.47
InChIKey	KAQRASNRSBSXMM-UDHIMXHFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.6359
PSA	113.39
MR	95.9458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.68116
PM7_Total_Energy_ev	-3654.08121
PM7_Electronic_Energy_ev	-25862.54867
PM7_Dipole_Debye	12.00959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.726
PM7_LUMO_Energy_ev	-4.278
PM7_COSMO_Area_square_ang	364.86
PM7_COSMO_Volue_cubic_ang	402.73
PM7_Electron_Affinity_ev	4.278
PM7_Ionization_Energy_ev	11.726
PM7_Energy_Gap_ev	7.448
PM7_Global_Hardness_ev	3.724
PM7_Global_Softness_ev	0.26852846401718583
PM7_Chemical_Potential_ev	-8.002
PM7_Electronigativity_ev	8.002
PM7_Back_Donation_Energy_ev	-0.931
PM7_Electrophilicity_ev	8.59720784103115
OPENEYE_Name	benzothiophen-3-ylmethyl-[2-(4-sulfamoylphenyl)ethyl]ammonium
SMILES	c1ccc2c(c1)c(cs2)C[NH2+]CCc3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1ccc(cc1)CC[NH2+]Cc1csc2c1cccc2
InChI	1/C17H18N2O2S2/c18-23(20,21)15-7-5-13(6-8-15)9-10-19-11-14-12-22-17-4-2-1-3-16(14)17/h1-8,12,19H,9-11H2,(H2,18,20,21)/p+1/fC17H19N2O2S2/h19H,18H2/q+1
InChI_3D	1S/C17H18N2O2S2/c18-23(20,21)15-7-5-13(6-8-15)9-10-19-11-14-12-22-17-4-2-1-3-16(14)17/h1-8,12,19H,9-11H2,(H2,18,20,21)/p+1
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,15,17,16,9,11,12,14,10,13,18,19,20,21,22,23/E:(5,6)(7,8)(20,21)/F:m/E:m/CRV:23.6/rA:42nCCCCCCCCCCCCCCCCCNN+OOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s11;s12;s15;;s16s17;;;s9s13;s14s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;0,1.0058,0;.868,-.4978,0;5.2174,-5.273,0;3.5673,-5.809,0;.868,1.5138,0;5.528,-6.229,0;3.8779,-6.7651,0;3.2858,.5023,0;1.736,-.0012,0;4.2387,-5.0679,0;2.6938,-.3125,0;1.736,1.0058,0;4.8598,-6.9799,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.6207,-3.1657,0;5.4777,-8.882,0;3.3117,-2.2146,0;6.1198,-7.622,0;4.2177,-8.2399,0;2.6938,1.3169,0;5.1688,-7.931,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.5515,-4.9009,0;3.0784,-5.7044,0;.868,2.0138,0;6.0174,-6.3315,0;3.5422,-7.1356,0;3.7858,.5023,0;3.4541,-4.2713,0;4.4052,-3.9623,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;5.9668,-8.986,0;5.1432,-9.2536,0;3.7873,-2.0602,0;2.8362,-2.3691,0;
Duplicates	CHEMBL5197745_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197745_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197745_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197745_p7.sdf