CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112024_p7 (13146)

Formula C₁₈H₂₁N₂O₃S

MW 345.44

InChIKey FJLSZBZWFBWFHE-BFTXOARCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 2.3517

PSA 72.12

MR 96.5717

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.46168

PM7_Total_Energy_ev -3922.07331

PM7_Electronic_Energy_ev -30614.341

PM7_Dipole_Debye 22.96562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.184

PM7_LUMO_Energy_ev -4.018

PM7_COSMO_Area_square_ang 355.87

PM7_COSMO_Volue_cubic_ang 408.97

PM7_Electron_Affinity_ev 4.018

PM7_Ionization_Energy_ev 11.184

PM7_Energy_Gap_ev 7.166

PM7_Global_Hardness_ev 3.583

PM7_Global_Softness_ev 0.27909572983533354

PM7_Chemical_Potential_ev -7.601

PM7_Electronigativity_ev 7.601

PM7_Back_Donation_Energy_ev -0.89575

PM7_Electrophilicity_ev 8.062405944739046

OPENEYE_Name 2-[1-(benzenesulfonyl)-5-hydroxy-indol-3-yl]ethyl-dimethyl-ammonium

SMILES c1ccc(cc1)S(=O)(=O)n2cc(c3c2ccc(c3)O)CC[NH+](C)C

Canonical_SMILES C[NH+](CCc1cn(c2c1cc(O)cc2)S(=O)(=O)c1ccccc1)C

InChI 1/C18H20N2O3S/c1-19(2)11-10-14-13-20(18-9-8-15(21)12-17(14)18)24(22,23)16-6-4-3-5-7-16/h3-9,12-13,21H,10-11H2,1-2H3/p+1/fC18H21N2O3S/h19H/q+1

InChI_3D 1S/C18H20N2O3S/c1-19(2)11-10-14-13-20(18-9-8-15(21)12-17(14)18)24(22,23)16-6-4-3-5-7-16/h3-9,12-13,21H,10-11H2,1-2H3/p+1

AuxInfo 1/1/N:15,16,1,2,3,6,7,5,4,17,18,8,9,11,13,14,10,12,20,19,23,21,22,24/E:(1,2)(4,5)(6,7)(22,23)/F:m/E:m/CRV:24.6/rA:45nCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s8;d9s10;s4d10;s5d8;d6s7;;;s11;s17;s9s12;s15s16s18;;;s13;s14s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s23;s20;/rC:3.933,5.131,0;4.6044,4.3898,0;2.9543,4.9259,0;.868,1.5138,0;0,1.0058,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.3118,3.219,0;4.5718,-2.8567,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;3.9539,1.959,0;2.0517,2.577,0;-.8653,-.5013,0;3.0028,2.268,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;.868,2.0138,0;-.4337,1.2545,0;4.6294,3.0632,0;2.1543,3.8674,0;.8677,-.9978,0;3.7858,.5023,0;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;-.8646,-1.0013,0;3.1452,-3.3202,0;

Duplicates CHEMBL112024_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112024_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112024_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112024_p7.sdf

Formula	C₁₈H₂₁N₂O₃S
MW	345.44
InChIKey	FJLSZBZWFBWFHE-BFTXOARCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	2.3517
PSA	72.12
MR	96.5717
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.46168
PM7_Total_Energy_ev	-3922.07331
PM7_Electronic_Energy_ev	-30614.341
PM7_Dipole_Debye	22.96562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.184
PM7_LUMO_Energy_ev	-4.018
PM7_COSMO_Area_square_ang	355.87
PM7_COSMO_Volue_cubic_ang	408.97
PM7_Electron_Affinity_ev	4.018
PM7_Ionization_Energy_ev	11.184
PM7_Energy_Gap_ev	7.166
PM7_Global_Hardness_ev	3.583
PM7_Global_Softness_ev	0.27909572983533354
PM7_Chemical_Potential_ev	-7.601
PM7_Electronigativity_ev	7.601
PM7_Back_Donation_Energy_ev	-0.89575
PM7_Electrophilicity_ev	8.062405944739046
OPENEYE_Name	2-[1-(benzenesulfonyl)-5-hydroxy-indol-3-yl]ethyl-dimethyl-ammonium
SMILES	c1ccc(cc1)S(=O)(=O)n2cc(c3c2ccc(c3)O)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCc1cn(c2c1cc(O)cc2)S(=O)(=O)c1ccccc1)C
InChI	1/C18H20N2O3S/c1-19(2)11-10-14-13-20(18-9-8-15(21)12-17(14)18)24(22,23)16-6-4-3-5-7-16/h3-9,12-13,21H,10-11H2,1-2H3/p+1/fC18H21N2O3S/h19H/q+1
InChI_3D	1S/C18H20N2O3S/c1-19(2)11-10-14-13-20(18-9-8-15(21)12-17(14)18)24(22,23)16-6-4-3-5-7-16/h3-9,12-13,21H,10-11H2,1-2H3/p+1
AuxInfo	1/1/N:15,16,1,2,3,6,7,5,4,17,18,8,9,11,13,14,10,12,20,19,23,21,22,24/E:(1,2)(4,5)(6,7)(22,23)/F:m/E:m/CRV:24.6/rA:45nCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s8;d9s10;s4d10;s5d8;d6s7;;;s11;s17;s9s12;s15s16s18;;;s13;s14s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s23;s20;/rC:3.933,5.131,0;4.6044,4.3898,0;2.9543,4.9259,0;.868,1.5138,0;0,1.0058,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.3118,3.219,0;4.5718,-2.8567,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;3.9539,1.959,0;2.0517,2.577,0;-.8653,-.5013,0;3.0028,2.268,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;.868,2.0138,0;-.4337,1.2545,0;4.6294,3.0632,0;2.1543,3.8674,0;.8677,-.9978,0;3.7858,.5023,0;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;-.8646,-1.0013,0;3.1452,-3.3202,0;
Duplicates	CHEMBL112024_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112024_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112024_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112024_p7.sdf