CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112024_p0 (13145)

Formula C₁₈H₂₀N₂O₃S

MW 344.43

InChIKey FJLSZBZWFBWFHE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.7688

PSA 70.92

MR 95.314

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.00954

PM7_Total_Energy_ev -3914.92111

PM7_Electronic_Energy_ev -30324.22863

PM7_Dipole_Debye 6.15207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 352.07

PM7_COSMO_Volue_cubic_ang 405.96

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -4.7235

PM7_Electronigativity_ev 4.7235

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 2.8777830839674965

OPENEYE_Name 1-(benzenesulfonyl)-3-[2-(dimethylamino)ethyl]indol-5-ol

SMILES c1ccc(cc1)S(=O)(=O)n2cc(c3c2ccc(c3)O)CCN(C)C

Canonical_SMILES CN(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

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

AuxInfo 1/0/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)/CRV:24.6/rA:44nCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/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;/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;2.9515,-3.9088,0;4.5988,-3.3737,0;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;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;-.8646,-1.0013,0;

Duplicates CHEMBL112024_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112024_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112024_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112024_p0.sdf

Formula	C₁₈H₂₀N₂O₃S
MW	344.43
InChIKey	FJLSZBZWFBWFHE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.7688
PSA	70.92
MR	95.314
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.00954
PM7_Total_Energy_ev	-3914.92111
PM7_Electronic_Energy_ev	-30324.22863
PM7_Dipole_Debye	6.15207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	352.07
PM7_COSMO_Volue_cubic_ang	405.96
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-4.7235
PM7_Electronigativity_ev	4.7235
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	2.8777830839674965
OPENEYE_Name	1-(benzenesulfonyl)-3-[2-(dimethylamino)ethyl]indol-5-ol
SMILES	c1ccc(cc1)S(=O)(=O)n2cc(c3c2ccc(c3)O)CCN(C)C
Canonical_SMILES	CN(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
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
AuxInfo	1/0/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)/CRV:24.6/rA:44nCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/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;/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;2.9515,-3.9088,0;4.5988,-3.3737,0;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;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;-.8646,-1.0013,0;
Duplicates	CHEMBL112024_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112024_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112024_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112024_p0.sdf