CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106857_p7 (7274)

Formula C₁₅H₂₄NO₃S

MW 298.42

InChIKey MOHCGXHXJIVAEG-UNBYMYFDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 3.844

PSA 56.19

MR 84.8957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.77238

PM7_Total_Energy_ev -3409.06258

PM7_Electronic_Energy_ev -25023.82853

PM7_Dipole_Debye 15.64658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.781

PM7_LUMO_Energy_ev -3.705

PM7_COSMO_Area_square_ang 329.43

PM7_COSMO_Volue_cubic_ang 365.74

PM7_Electron_Affinity_ev 3.705

PM7_Ionization_Energy_ev 12.781

PM7_Energy_Gap_ev 9.076

PM7_Global_Hardness_ev 4.538

PM7_Global_Softness_ev 0.22036139268400176

PM7_Chemical_Potential_ev -8.243

PM7_Electronigativity_ev 8.243

PM7_Back_Donation_Energy_ev -1.1345

PM7_Electrophilicity_ev 7.486453173204055

OPENEYE_Name methyl 3-[(1~{S},3~{S})-1-propylpiperidin-1-ium-3-yl]benzenesulfonate

SMILES c1cc(cc(c1)S(=O)(=O)OC)C2CCC[NH+](C2)CCC

Canonical_SMILES CCC[N@H+]1CCC[C@H](C1)c1cccc(c1)S(=O)(=O)OC

InChI 1/C15H23NO3S/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)20(17,18)19-2/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3/p+1/fC15H24NO3S/h16H/q+1

InChI_3D 1S/C15H23NO3S/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)20(17,18)19-2/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3/p+1/t14-/m1/s1

AuxInfo 1/1/N:12,13,14,1,7,2,8,3,15,9,4,10,5,11,6,16,17,18,19,20/E:(17,18)/F:m/E:m/CRV:20.6/rA:44cCCCCCCCCCCCCCCCN+OOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;;s5s8s10;;;s12;s14;s9s10s15;;;s13;s6d17d18s19;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:4.2201,.2024,0;3.2344,.034,0;4.5662,1.1461,0;2.9373,1.7435,0;2.5912,.7997,0;3.9265,1.9215,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-2.4161,4.8783,0;4.9594,4.738,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;5.2097,2.516,0;3.332,3.2046,0;4.6151,3.7992,0;4.2708,2.8603,0;4.54,-.1819,0;3.0622,-.4355,0;5.0591,1.2303,0;2.6157,2.1263,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;5.4289,4.5659,0;4.49,4.9102,0;5.1316,5.2075,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-1.5099,3.0266,0;-.7451,3.6709,0;.3221,2.3928,0;

Duplicates CHEMBL106857_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106857_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106857_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106857_p7.sdf

Formula	C₁₅H₂₄NO₃S
MW	298.42
InChIKey	MOHCGXHXJIVAEG-UNBYMYFDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	3.844
PSA	56.19
MR	84.8957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.77238
PM7_Total_Energy_ev	-3409.06258
PM7_Electronic_Energy_ev	-25023.82853
PM7_Dipole_Debye	15.64658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.781
PM7_LUMO_Energy_ev	-3.705
PM7_COSMO_Area_square_ang	329.43
PM7_COSMO_Volue_cubic_ang	365.74
PM7_Electron_Affinity_ev	3.705
PM7_Ionization_Energy_ev	12.781
PM7_Energy_Gap_ev	9.076
PM7_Global_Hardness_ev	4.538
PM7_Global_Softness_ev	0.22036139268400176
PM7_Chemical_Potential_ev	-8.243
PM7_Electronigativity_ev	8.243
PM7_Back_Donation_Energy_ev	-1.1345
PM7_Electrophilicity_ev	7.486453173204055
OPENEYE_Name	methyl 3-[(1~{S},3~{S})-1-propylpiperidin-1-ium-3-yl]benzenesulfonate
SMILES	c1cc(cc(c1)S(=O)(=O)OC)C2CCC[NH+](C2)CCC
Canonical_SMILES	CCC[N@H+]1CCC[C@H](C1)c1cccc(c1)S(=O)(=O)OC
InChI	1/C15H23NO3S/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)20(17,18)19-2/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3/p+1/fC15H24NO3S/h16H/q+1
InChI_3D	1S/C15H23NO3S/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)20(17,18)19-2/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3/p+1/t14-/m1/s1
AuxInfo	1/1/N:12,13,14,1,7,2,8,3,15,9,4,10,5,11,6,16,17,18,19,20/E:(17,18)/F:m/E:m/CRV:20.6/rA:44cCCCCCCCCCCCCCCCN+OOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;;s5s8s10;;;s12;s14;s9s10s15;;;s13;s6d17d18s19;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:4.2201,.2024,0;3.2344,.034,0;4.5662,1.1461,0;2.9373,1.7435,0;2.5912,.7997,0;3.9265,1.9215,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-2.4161,4.8783,0;4.9594,4.738,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;5.2097,2.516,0;3.332,3.2046,0;4.6151,3.7992,0;4.2708,2.8603,0;4.54,-.1819,0;3.0622,-.4355,0;5.0591,1.2303,0;2.6157,2.1263,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;5.4289,4.5659,0;4.49,4.9102,0;5.1316,5.2075,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-1.5099,3.0266,0;-.7451,3.6709,0;.3221,2.3928,0;
Duplicates	CHEMBL106857_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106857_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106857_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106857_p7.sdf