CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106857_p0 (7273)

Formula C₁₅H₂₃NO₃S

MW 297.41

InChIKey MOHCGXHXJIVAEG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 3.6298

PSA 54.99

MR 83.933

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.33625

PM7_Total_Energy_ev -3401.7312

PM7_Electronic_Energy_ev -24721.96538

PM7_Dipole_Debye 3.1928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev -0.487

PM7_COSMO_Area_square_ang 328.32

PM7_COSMO_Volue_cubic_ang 362.17

PM7_Electron_Affinity_ev 0.487

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 8.253

PM7_Global_Hardness_ev 4.1265

PM7_Global_Softness_ev 0.24233612019871562

PM7_Chemical_Potential_ev -4.6135

PM7_Electronigativity_ev 4.6135

PM7_Back_Donation_Energy_ev -1.031625

PM7_Electrophilicity_ev 2.5789873076457046

OPENEYE_Name methyl 3-[(1~{S},3~{S})-1-propyl-3-piperidyl]benzenesulfonate

SMILES c1cc(cc(c1)S(=O)(=O)OC)C2CCCN(C2)CCC

Canonical_SMILES CCCN1CCC[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

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/t14-/m1/s1

AuxInfo 1/0/N:12,13,14,1,7,2,8,3,15,9,4,10,5,11,6,16,17,18,19,20/E:(17,18)/CRV:20.6/rA:43cCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHH/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;/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;0,5.0104,0;4.9594,4.738,0;0,4.0104,0;0,3.0104,0;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;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;5.4289,4.5659,0;4.49,4.9102,0;5.1316,5.2075,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL106857_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106857_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106857_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106857_p0.sdf

Formula	C₁₅H₂₃NO₃S
MW	297.41
InChIKey	MOHCGXHXJIVAEG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	3.6298
PSA	54.99
MR	83.933
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.33625
PM7_Total_Energy_ev	-3401.7312
PM7_Electronic_Energy_ev	-24721.96538
PM7_Dipole_Debye	3.1928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	-0.487
PM7_COSMO_Area_square_ang	328.32
PM7_COSMO_Volue_cubic_ang	362.17
PM7_Electron_Affinity_ev	0.487
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	8.253
PM7_Global_Hardness_ev	4.1265
PM7_Global_Softness_ev	0.24233612019871562
PM7_Chemical_Potential_ev	-4.6135
PM7_Electronigativity_ev	4.6135
PM7_Back_Donation_Energy_ev	-1.031625
PM7_Electrophilicity_ev	2.5789873076457046
OPENEYE_Name	methyl 3-[(1~{S},3~{S})-1-propyl-3-piperidyl]benzenesulfonate
SMILES	c1cc(cc(c1)S(=O)(=O)OC)C2CCCN(C2)CCC
Canonical_SMILES	CCCN1CCC[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
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/t14-/m1/s1
AuxInfo	1/0/N:12,13,14,1,7,2,8,3,15,9,4,10,5,11,6,16,17,18,19,20/E:(17,18)/CRV:20.6/rA:43cCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHH/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;/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;0,5.0104,0;4.9594,4.738,0;0,4.0104,0;0,3.0104,0;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;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;5.4289,4.5659,0;4.49,4.9102,0;5.1316,5.2075,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL106857_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106857_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106857_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106857_p0.sdf