CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109755_s0_p7 (10507)

Formula C₁₄H₂₀N₃O₂S

MW 294.39

InChIKey LKFPATSTESMUII-FPOMAHBKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 2.6121

PSA 90.43

MR 89.1411

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.17488

PM7_Total_Energy_ev -3309.30464

PM7_Electronic_Energy_ev -24681.37772

PM7_Dipole_Debye 19.48187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.939

PM7_LUMO_Energy_ev -4.298

PM7_COSMO_Area_square_ang 297.61

PM7_COSMO_Volue_cubic_ang 341.95

PM7_Electron_Affinity_ev 4.298

PM7_Ionization_Energy_ev 11.939

PM7_Energy_Gap_ev 7.641

PM7_Global_Hardness_ev 3.8205

PM7_Global_Softness_ev 0.261745844784714

PM7_Chemical_Potential_ev -8.1185

PM7_Electronigativity_ev 8.1185

PM7_Back_Donation_Energy_ev -0.955125

PM7_Electrophilicity_ev 8.625839844261222

OPENEYE_Name ~{N}-[(1~{S})-1-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)tetralin-5-yl]methanesulfonamide

SMILES c1cc2c(c(c1)NS(=O)(=O)C)CCCC2C3=[NH+]CCN3

Canonical_SMILES CS(=O)(=O)Nc1cccc2c1CCC[C@@H]2C1=[NH]CCN1

InChI 1/C14H19N3O2S/c1-20(18,19)17-13-7-3-4-10-11(13)5-2-6-12(10)14-15-8-9-16-14/h3-4,7,12,17H,2,5-6,8-9H2,1H3,(H,15,16)/p+1/fC14H20N3O2S/h15-16H/q+1

InChI_3D 1S/C14H20N3O2S/c1-20(18,19)17-13-7-3-4-10-11(13)5-2-6-12(10)14-15-8-9-16-14/h3-4,7,12,15-17H,2,5-6,8-9H2,1H3/t12-/m0/s1

AuxInfo 1/1/N:14,9,1,2,8,10,3,11,12,4,5,13,6,7,15,16,17,18,19,20/E:(8,9)(15,16)(18,19)/F:m/E:m/CRV:20.6/rA:40cCCCCCCCCCCCCCCN+NNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s5;s8;s9;;s11;s4s7s10;;d7s11;s7s12;s6;;;s14s17d18d19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s17;s15;/rC:4.4219,3.7127,0;3.6261,3.0981,0;5.3545,3.3362,0;3.772,2.1032,0;4.7041,1.7254,0;5.4911,2.345,0;1.3131,.9519,0;4.8422,.735,0;4.0514,.115,0;3.1194,.4927,0;;-.3065,.9519,0;2.9782,1.4905,0;8.6894,2.9225,0;1.0014,0,0;.5007,1.5426,0;7.114,1.6903,0;8.5178,1.5187,0;7.2857,3.0941,0;7.9017,2.3064,0;4.3537,4.2081,0;3.1625,3.2853,0;5.7489,3.6435,0;5.0773,.2937,0;5.3177,.8894,0;3.7864,-.309,0;4.4233,-.2193,0;2.6197,.51,0;3.0152,.0037,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.745,1.9328,0;8.3814,3.3163,0;8.9975,2.5286,0;9.0833,3.2305,0;.4999,2.0426,0;7.1839,1.1952,0;1.2948,-.4048,0;

Duplicates CHEMBL109755_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109755_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109755_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109755_s0_p7.sdf

Formula	C₁₄H₂₀N₃O₂S
MW	294.39
InChIKey	LKFPATSTESMUII-FPOMAHBKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	2.6121
PSA	90.43
MR	89.1411
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.17488
PM7_Total_Energy_ev	-3309.30464
PM7_Electronic_Energy_ev	-24681.37772
PM7_Dipole_Debye	19.48187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.939
PM7_LUMO_Energy_ev	-4.298
PM7_COSMO_Area_square_ang	297.61
PM7_COSMO_Volue_cubic_ang	341.95
PM7_Electron_Affinity_ev	4.298
PM7_Ionization_Energy_ev	11.939
PM7_Energy_Gap_ev	7.641
PM7_Global_Hardness_ev	3.8205
PM7_Global_Softness_ev	0.261745844784714
PM7_Chemical_Potential_ev	-8.1185
PM7_Electronigativity_ev	8.1185
PM7_Back_Donation_Energy_ev	-0.955125
PM7_Electrophilicity_ev	8.625839844261222
OPENEYE_Name	~{N}-[(1~{S})-1-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)tetralin-5-yl]methanesulfonamide
SMILES	c1cc2c(c(c1)NS(=O)(=O)C)CCCC2C3=[NH+]CCN3
Canonical_SMILES	CS(=O)(=O)Nc1cccc2c1CCC[C@@H]2C1=[NH]CCN1
InChI	1/C14H19N3O2S/c1-20(18,19)17-13-7-3-4-10-11(13)5-2-6-12(10)14-15-8-9-16-14/h3-4,7,12,17H,2,5-6,8-9H2,1H3,(H,15,16)/p+1/fC14H20N3O2S/h15-16H/q+1
InChI_3D	1S/C14H20N3O2S/c1-20(18,19)17-13-7-3-4-10-11(13)5-2-6-12(10)14-15-8-9-16-14/h3-4,7,12,15-17H,2,5-6,8-9H2,1H3/t12-/m0/s1
AuxInfo	1/1/N:14,9,1,2,8,10,3,11,12,4,5,13,6,7,15,16,17,18,19,20/E:(8,9)(15,16)(18,19)/F:m/E:m/CRV:20.6/rA:40cCCCCCCCCCCCCCCN+NNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s5;s8;s9;;s11;s4s7s10;;d7s11;s7s12;s6;;;s14s17d18d19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s17;s15;/rC:4.4219,3.7127,0;3.6261,3.0981,0;5.3545,3.3362,0;3.772,2.1032,0;4.7041,1.7254,0;5.4911,2.345,0;1.3131,.9519,0;4.8422,.735,0;4.0514,.115,0;3.1194,.4927,0;;-.3065,.9519,0;2.9782,1.4905,0;8.6894,2.9225,0;1.0014,0,0;.5007,1.5426,0;7.114,1.6903,0;8.5178,1.5187,0;7.2857,3.0941,0;7.9017,2.3064,0;4.3537,4.2081,0;3.1625,3.2853,0;5.7489,3.6435,0;5.0773,.2937,0;5.3177,.8894,0;3.7864,-.309,0;4.4233,-.2193,0;2.6197,.51,0;3.0152,.0037,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.745,1.9328,0;8.3814,3.3163,0;8.9975,2.5286,0;9.0833,3.2305,0;.4999,2.0426,0;7.1839,1.1952,0;1.2948,-.4048,0;
Duplicates	CHEMBL109755_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109755_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109755_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109755_s0_p7.sdf