CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106551_s0_p0 (6921)

Formula C₂₀H₃₆N₂O₃S

MW 384.58

InChIKey QDJRYVDHLQOPBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 15

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 4.47

logP 5.3178

PSA 78.02

MR 111.419

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.27322

PM7_Total_Energy_ev -4378.39241

PM7_Electronic_Energy_ev -39408.68957

PM7_Dipole_Debye 8.26223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -0.147

PM7_COSMO_Area_square_ang 402.05

PM7_COSMO_Volue_cubic_ang 528.79

PM7_Electron_Affinity_ev 0.147

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -4.484

PM7_Electronigativity_ev 4.484

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 2.317991238183076

OPENEYE_Name ~{N}-[3-[(1~{S})-4-[ethyl(heptyl)amino]-1-hydroxy-butyl]phenyl]methanesulfonamide

SMILES c1cc(cc(c1)NS(=O)(=O)C)C(CCCN(CC)CCCCCCC)O

Canonical_SMILES CCCCCCCN(CCC[C@@H](c1cccc(c1)NS(=O)(=O)C)O)CC

InChI 1/C20H36N2O3S/c1-4-6-7-8-9-15-22(5-2)16-11-14-20(23)18-12-10-13-19(17-18)21-26(3,24)25/h10,12-13,17,20-21,23H,4-9,11,14-16H2,1-3H3

InChI_3D 1S/C20H36N2O3S/c1-4-6-7-8-9-15-22(5-2)16-11-14-20(23)18-12-10-13-19(17-18)21-26(3,24)25/h10,12-13,17,20-21,23H,4-9,11,14-16H2,1-3H3/t20-/m0/s1

AuxInfo 1/0/N:7,8,9,10,17,11,12,13,14,1,15,2,3,16,18,19,4,5,6,20,21,22,25,23,24,26/E:(24,25)/CRV:26.6/rA:62cCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s7;s10;s11;s12;s13;;s15;s8;s14;s15;s5s16;s6;s17s18s19;;;s20;s9s21d23d24;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;s18;s19;s19;s20;s21;s25;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;11.2612,1.4824,0;5.1911,-4.0088,0;-1.7321,4.7604,0;10.3945,.9837,0;9.5277,.4849,0;8.661,-.0138,0;7.7942,-.5125,0;6.9275,-1.0113,0;3.4634,-1.0063,0;2.5981,-.505,0;5.1925,-3.0088,0;6.0607,-1.51,0;4.3287,-1.5075,0;1.7328,-.0038,0;0,3.7604,0;5.194,-2.0088,0;-.366,5.1264,0;-1.366,3.3944,0;1.2315,-.8691,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;11.5106,1.0491,0;11.0119,1.9158,0;11.6946,1.7318,0;4.6911,-4.008,0;5.6911,-4.0095,0;5.1904,-4.5088,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;10.1451,1.4171,0;10.6439,.5503,0;9.2784,.9183,0;9.7771,.0516,0;8.4116,.4196,0;8.9104,-.4472,0;7.5449,-.0792,0;8.0436,-.9459,0;6.6781,-.5779,0;7.1769,-1.4447,0;3.2128,-1.4389,0;3.714,-.5736,0;2.8487,-.0724,0;2.3475,-.9377,0;5.6925,-3.0095,0;4.6925,-3.0081,0;5.8114,-1.0767,0;6.3101,-1.9434,0;4.0781,-1.9402,0;4.5793,-1.0749,0;1.9834,.4289,0;.433,4.0104,0;1.4809,-1.3024,0;

Duplicates CHEMBL106551_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106551_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106551_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106551_s0_p0.sdf

Formula	C₂₀H₃₆N₂O₃S
MW	384.58
InChIKey	QDJRYVDHLQOPBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	15
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	4.47
logP	5.3178
PSA	78.02
MR	111.419
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.27322
PM7_Total_Energy_ev	-4378.39241
PM7_Electronic_Energy_ev	-39408.68957
PM7_Dipole_Debye	8.26223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-0.147
PM7_COSMO_Area_square_ang	402.05
PM7_COSMO_Volue_cubic_ang	528.79
PM7_Electron_Affinity_ev	0.147
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-4.484
PM7_Electronigativity_ev	4.484
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	2.317991238183076
OPENEYE_Name	~{N}-[3-[(1~{S})-4-[ethyl(heptyl)amino]-1-hydroxy-butyl]phenyl]methanesulfonamide
SMILES	c1cc(cc(c1)NS(=O)(=O)C)C(CCCN(CC)CCCCCCC)O
Canonical_SMILES	CCCCCCCN(CCC[C@@H](c1cccc(c1)NS(=O)(=O)C)O)CC
InChI	1/C20H36N2O3S/c1-4-6-7-8-9-15-22(5-2)16-11-14-20(23)18-12-10-13-19(17-18)21-26(3,24)25/h10,12-13,17,20-21,23H,4-9,11,14-16H2,1-3H3
InChI_3D	1S/C20H36N2O3S/c1-4-6-7-8-9-15-22(5-2)16-11-14-20(23)18-12-10-13-19(17-18)21-26(3,24)25/h10,12-13,17,20-21,23H,4-9,11,14-16H2,1-3H3/t20-/m0/s1
AuxInfo	1/0/N:7,8,9,10,17,11,12,13,14,1,15,2,3,16,18,19,4,5,6,20,21,22,25,23,24,26/E:(24,25)/CRV:26.6/rA:62cCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s7;s10;s11;s12;s13;;s15;s8;s14;s15;s5s16;s6;s17s18s19;;;s20;s9s21d23d24;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;s18;s19;s19;s20;s21;s25;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;11.2612,1.4824,0;5.1911,-4.0088,0;-1.7321,4.7604,0;10.3945,.9837,0;9.5277,.4849,0;8.661,-.0138,0;7.7942,-.5125,0;6.9275,-1.0113,0;3.4634,-1.0063,0;2.5981,-.505,0;5.1925,-3.0088,0;6.0607,-1.51,0;4.3287,-1.5075,0;1.7328,-.0038,0;0,3.7604,0;5.194,-2.0088,0;-.366,5.1264,0;-1.366,3.3944,0;1.2315,-.8691,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;11.5106,1.0491,0;11.0119,1.9158,0;11.6946,1.7318,0;4.6911,-4.008,0;5.6911,-4.0095,0;5.1904,-4.5088,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;10.1451,1.4171,0;10.6439,.5503,0;9.2784,.9183,0;9.7771,.0516,0;8.4116,.4196,0;8.9104,-.4472,0;7.5449,-.0792,0;8.0436,-.9459,0;6.6781,-.5779,0;7.1769,-1.4447,0;3.2128,-1.4389,0;3.714,-.5736,0;2.8487,-.0724,0;2.3475,-.9377,0;5.6925,-3.0095,0;4.6925,-3.0081,0;5.8114,-1.0767,0;6.3101,-1.9434,0;4.0781,-1.9402,0;4.5793,-1.0749,0;1.9834,.4289,0;.433,4.0104,0;1.4809,-1.3024,0;
Duplicates	CHEMBL106551_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106551_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106551_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106551_s0_p0.sdf