CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106460_s0_p0 (6810)

Formula C₁₈H₃₂N₂O₃S

MW 356.52

InChIKey LXKXPXMLUGCFTK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.5376

PSA 78.02

MR 101.805

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.59845

PM7_Total_Energy_ev -4078.59888

PM7_Electronic_Energy_ev -32142.17316

PM7_Dipole_Debye 8.3586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.154

PM7_LUMO_Energy_ev -0.186

PM7_COSMO_Area_square_ang 414.68

PM7_COSMO_Volue_cubic_ang 467.92

PM7_Electron_Affinity_ev 0.186

PM7_Ionization_Energy_ev 9.154

PM7_Energy_Gap_ev 8.968

PM7_Global_Hardness_ev 4.484

PM7_Global_Softness_ev 0.22301516503122212

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -1.121

PM7_Electrophilicity_ev 2.43185771632471

OPENEYE_Name ~{N}-[4-[(1~{S})-2-[ethyl(heptyl)amino]-1-hydroxy-ethyl]phenyl]methanesulfonamide

SMILES c1cc(ccc1C(CN(CC)CCCCCCC)O)NS(=O)(=O)C

Canonical_SMILES CCCCCCCN(C[C@H](c1ccc(cc1)NS(=O)(=O)C)O)CC

InChI 1/C18H32N2O3S/c1-4-6-7-8-9-14-20(5-2)15-18(21)16-10-12-17(13-11-16)19-24(3,22)23/h10-13,18-19,21H,4-9,14-15H2,1-3H3

InChI_3D 1S/C18H32N2O3S/c1-4-6-7-8-9-14-20(5-2)15-18(21)16-10-12-17(13-11-16)19-24(3,22)23/h10-13,18-19,21H,4-9,14-15H2,1-3H3/t18-/m1/s1

AuxInfo 1/0/N:7,8,9,10,15,11,12,13,14,1,2,3,4,16,17,5,6,18,19,20,23,21,22,24/E:(10,11)(12,13)(22,23)/CRV:24.6/rA:56cCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s10;s11;s12;s13;s8;s14;;s5s17;s6;s15s16s17;;;s18;s9s19d21d22;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-6.0622,-6.5,0;1.7321,-4,0;-1.7321,4.7604,0;-5.1962,-6,0;-4.3301,-5.5,0;-3.4641,-5,0;-2.5981,-4.5,0;-1.7321,-4,0;.866,-3.5,0;-.866,-3.5,0;0,-2,0;0,-1,0;0,3.7604,0;0,-3,0;-.366,5.1264,0;-1.366,3.3944,0;1,-1,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.8122,-6.933,0;-6.3122,-6.067,0;-6.4952,-6.75,0;1.9821,-3.567,0;1.4821,-4.433,0;2.1651,-4.25,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;-4.9462,-6.433,0;-5.4462,-5.567,0;-4.0801,-5.933,0;-4.5801,-5.067,0;-3.2141,-5.433,0;-3.7141,-4.567,0;-2.8481,-4.067,0;-2.3481,-4.933,0;-1.9821,-3.567,0;-1.4821,-4.433,0;.616,-3.933,0;1.116,-3.067,0;-1.116,-3.067,0;-.616,-3.933,0;.5,-2,0;-.5,-2,0;-.5,-1,0;.433,4.0104,0;1.25,-1.433,0;

Duplicates CHEMBL106460_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106460_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106460_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106460_s0_p0.sdf

Formula	C₁₈H₃₂N₂O₃S
MW	356.52
InChIKey	LXKXPXMLUGCFTK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.5376
PSA	78.02
MR	101.805
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.59845
PM7_Total_Energy_ev	-4078.59888
PM7_Electronic_Energy_ev	-32142.17316
PM7_Dipole_Debye	8.3586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.154
PM7_LUMO_Energy_ev	-0.186
PM7_COSMO_Area_square_ang	414.68
PM7_COSMO_Volue_cubic_ang	467.92
PM7_Electron_Affinity_ev	0.186
PM7_Ionization_Energy_ev	9.154
PM7_Energy_Gap_ev	8.968
PM7_Global_Hardness_ev	4.484
PM7_Global_Softness_ev	0.22301516503122212
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-1.121
PM7_Electrophilicity_ev	2.43185771632471
OPENEYE_Name	~{N}-[4-[(1~{S})-2-[ethyl(heptyl)amino]-1-hydroxy-ethyl]phenyl]methanesulfonamide
SMILES	c1cc(ccc1C(CN(CC)CCCCCCC)O)NS(=O)(=O)C
Canonical_SMILES	CCCCCCCN(C[C@H](c1ccc(cc1)NS(=O)(=O)C)O)CC
InChI	1/C18H32N2O3S/c1-4-6-7-8-9-14-20(5-2)15-18(21)16-10-12-17(13-11-16)19-24(3,22)23/h10-13,18-19,21H,4-9,14-15H2,1-3H3
InChI_3D	1S/C18H32N2O3S/c1-4-6-7-8-9-14-20(5-2)15-18(21)16-10-12-17(13-11-16)19-24(3,22)23/h10-13,18-19,21H,4-9,14-15H2,1-3H3/t18-/m1/s1
AuxInfo	1/0/N:7,8,9,10,15,11,12,13,14,1,2,3,4,16,17,5,6,18,19,20,23,21,22,24/E:(10,11)(12,13)(22,23)/CRV:24.6/rA:56cCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s10;s11;s12;s13;s8;s14;;s5s17;s6;s15s16s17;;;s18;s9s19d21d22;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-6.0622,-6.5,0;1.7321,-4,0;-1.7321,4.7604,0;-5.1962,-6,0;-4.3301,-5.5,0;-3.4641,-5,0;-2.5981,-4.5,0;-1.7321,-4,0;.866,-3.5,0;-.866,-3.5,0;0,-2,0;0,-1,0;0,3.7604,0;0,-3,0;-.366,5.1264,0;-1.366,3.3944,0;1,-1,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.8122,-6.933,0;-6.3122,-6.067,0;-6.4952,-6.75,0;1.9821,-3.567,0;1.4821,-4.433,0;2.1651,-4.25,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;-4.9462,-6.433,0;-5.4462,-5.567,0;-4.0801,-5.933,0;-4.5801,-5.067,0;-3.2141,-5.433,0;-3.7141,-4.567,0;-2.8481,-4.067,0;-2.3481,-4.933,0;-1.9821,-3.567,0;-1.4821,-4.433,0;.616,-3.933,0;1.116,-3.067,0;-1.116,-3.067,0;-.616,-3.933,0;.5,-2,0;-.5,-2,0;-.5,-1,0;.433,4.0104,0;1.25,-1.433,0;
Duplicates	CHEMBL106460_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106460_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106460_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106460_s0_p0.sdf