CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111943_p7 (13054)

Formula C₁₈H₂₁N₂O₃S

MW 345.44

InChIKey NMMKMIXTJVNFPO-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 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 2.7034

PSA 73.29

MR 96.1394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.96942

PM7_Total_Energy_ev -3921.70161

PM7_Electronic_Energy_ev -30617.47726

PM7_Dipole_Debye 23.66915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.014

PM7_LUMO_Energy_ev -3.944

PM7_COSMO_Area_square_ang 359.47

PM7_COSMO_Volue_cubic_ang 408.34

PM7_Electron_Affinity_ev 3.944

PM7_Ionization_Energy_ev 11.014

PM7_Energy_Gap_ev 7.07

PM7_Global_Hardness_ev 3.535

PM7_Global_Softness_ev 0.2828854314002829

PM7_Chemical_Potential_ev -7.479

PM7_Electronigativity_ev 7.479

PM7_Back_Donation_Energy_ev -0.88375

PM7_Electrophilicity_ev 7.911660678925036

OPENEYE_Name 2-[1-(benzenesulfonyl)-5-methoxy-indol-3-yl]ethyl-methyl-ammonium

SMILES c1ccc(cc1)S(=O)(=O)n2cc(c3c2ccc(c3)OC)CC[NH2+]C

Canonical_SMILES C[NH2+]CCc1cn(c2c1cc(OC)cc2)S(=O)(=O)c1ccccc1

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

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

AuxInfo 1/1/N:15,16,1,2,3,6,7,5,4,17,18,8,9,11,13,14,10,12,20,19,21,22,23,24/E:(4,5)(6,7)(21,22)/F:m/E:m/CRV:24.6/rA:45nCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s8;d9s10;s4d10;s5d8;d6s7;;;s11;s17;s9s12;s15s18;;;s13s16;s14s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;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;3.9297,-4.1168,0;-.8639,-1.5013,0;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;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.1452,-3.3202,0;4.0962,-3.0112,0;

Duplicates CHEMBL111943_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111943_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111943_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111943_p7.sdf

Formula	C₁₈H₂₁N₂O₃S
MW	345.44
InChIKey	NMMKMIXTJVNFPO-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	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	2.7034
PSA	73.29
MR	96.1394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.96942
PM7_Total_Energy_ev	-3921.70161
PM7_Electronic_Energy_ev	-30617.47726
PM7_Dipole_Debye	23.66915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.014
PM7_LUMO_Energy_ev	-3.944
PM7_COSMO_Area_square_ang	359.47
PM7_COSMO_Volue_cubic_ang	408.34
PM7_Electron_Affinity_ev	3.944
PM7_Ionization_Energy_ev	11.014
PM7_Energy_Gap_ev	7.07
PM7_Global_Hardness_ev	3.535
PM7_Global_Softness_ev	0.2828854314002829
PM7_Chemical_Potential_ev	-7.479
PM7_Electronigativity_ev	7.479
PM7_Back_Donation_Energy_ev	-0.88375
PM7_Electrophilicity_ev	7.911660678925036
OPENEYE_Name	2-[1-(benzenesulfonyl)-5-methoxy-indol-3-yl]ethyl-methyl-ammonium
SMILES	c1ccc(cc1)S(=O)(=O)n2cc(c3c2ccc(c3)OC)CC[NH2+]C
Canonical_SMILES	C[NH2+]CCc1cn(c2c1cc(OC)cc2)S(=O)(=O)c1ccccc1
InChI	1/C18H20N2O3S/c1-19-11-10-14-13-20(18-9-8-15(23-2)12-17(14)18)24(21,22)16-6-4-3-5-7-16/h3-9,12-13,19H,10-11H2,1-2H3/p+1/fC18H21N2O3S/h19H/q+1
InChI_3D	1S/C18H20N2O3S/c1-19-11-10-14-13-20(18-9-8-15(23-2)12-17(14)18)24(21,22)16-6-4-3-5-7-16/h3-9,12-13,19H,10-11H2,1-2H3/p+1
AuxInfo	1/1/N:15,16,1,2,3,6,7,5,4,17,18,8,9,11,13,14,10,12,20,19,21,22,23,24/E:(4,5)(6,7)(21,22)/F:m/E:m/CRV:24.6/rA:45nCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s8;d9s10;s4d10;s5d8;d6s7;;;s11;s17;s9s12;s15s18;;;s13s16;s14s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;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;3.9297,-4.1168,0;-.8639,-1.5013,0;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;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.1452,-3.3202,0;4.0962,-3.0112,0;
Duplicates	CHEMBL111943_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111943_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111943_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111943_p7.sdf