CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108248_p0 (8814)

Formula C₂₀H₃₄N₂O₃S

MW 382.56

InChIKey VHSNLJBEWVTDTO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 5.4671

PSA 74.86

MR 110.679

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.45907

PM7_Total_Energy_ev -4351.36185

PM7_Electronic_Energy_ev -34050.11775

PM7_Dipole_Debye 3.29809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 450.49

PM7_COSMO_Volue_cubic_ang 497.25

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -4.768

PM7_Electronigativity_ev 4.768

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 2.9341538461538463

OPENEYE_Name ~{N}-[4-[4-[ethyl(heptyl)amino]butanoyl]phenyl]methanesulfonamide

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

Canonical_SMILES CCCCCCCN(CCCC(=O)c1ccc(cc1)NS(=O)(=O)C)CC

InChI 1/C20H34N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,21H,4-11,16-17H2,1-3H3

InChI_3D 1S/C20H34N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,21H,4-11,16-17H2,1-3H3

AuxInfo 1/0/N:8,9,10,12,18,14,15,16,17,13,11,1,2,3,4,20,19,5,6,7,21,22,23,24,25,26/E:(12,13)(14,15)(24,25)/CRV:26.6/rA:60cCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s7;s8;s11;s12;s14;s15;s16;s9;s13;s17;s6;s18s19s20;d7;;;s10s21d24d25;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;9.5263,.5,0;3.4641,-5,0;-1.7321,4.7604,0;.866,-1.5,0;8.6603,0,0;1.7321,-2,0;7.7942,-.5,0;6.9282,-1,0;6.0622,-1.5,0;5.1962,-2,0;3.4641,-4,0;2.5981,-2.5,0;4.3301,-2.5,0;0,3.7604,0;3.4641,-3,0;-.866,-1.5,0;-.366,5.1264,0;-1.366,3.3944,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.2763,.933,0;9.7763,.067,0;9.9593,.75,0;3.9641,-5,0;2.9641,-5,0;3.4641,-5.5,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;1.116,-1.067,0;.616,-1.933,0;8.9103,-.433,0;8.4103,.433,0;1.9821,-1.567,0;1.4821,-2.433,0;8.0442,-.933,0;7.5442,-.067,0;7.1782,-1.433,0;6.6782,-.567,0;6.3122,-1.933,0;5.8122,-1.067,0;5.4462,-2.433,0;4.9462,-1.567,0;2.9641,-4,0;3.9641,-4,0;2.8481,-2.067,0;2.3481,-2.933,0;4.5801,-2.933,0;4.0801,-2.067,0;.433,4.0104,0;

Duplicates CHEMBL108248_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108248_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108248_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108248_p0.sdf

Formula	C₂₀H₃₄N₂O₃S
MW	382.56
InChIKey	VHSNLJBEWVTDTO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	5.4671
PSA	74.86
MR	110.679
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.45907
PM7_Total_Energy_ev	-4351.36185
PM7_Electronic_Energy_ev	-34050.11775
PM7_Dipole_Debye	3.29809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	450.49
PM7_COSMO_Volue_cubic_ang	497.25
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-4.768
PM7_Electronigativity_ev	4.768
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	2.9341538461538463
OPENEYE_Name	~{N}-[4-[4-[ethyl(heptyl)amino]butanoyl]phenyl]methanesulfonamide
SMILES	c1cc(ccc1C(=O)CCCN(CC)CCCCCCC)NS(=O)(=O)C
Canonical_SMILES	CCCCCCCN(CCCC(=O)c1ccc(cc1)NS(=O)(=O)C)CC
InChI	1/C20H34N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,21H,4-11,16-17H2,1-3H3
InChI_3D	1S/C20H34N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,21H,4-11,16-17H2,1-3H3
AuxInfo	1/0/N:8,9,10,12,18,14,15,16,17,13,11,1,2,3,4,20,19,5,6,7,21,22,23,24,25,26/E:(12,13)(14,15)(24,25)/CRV:26.6/rA:60cCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s7;s8;s11;s12;s14;s15;s16;s9;s13;s17;s6;s18s19s20;d7;;;s10s21d24d25;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;9.5263,.5,0;3.4641,-5,0;-1.7321,4.7604,0;.866,-1.5,0;8.6603,0,0;1.7321,-2,0;7.7942,-.5,0;6.9282,-1,0;6.0622,-1.5,0;5.1962,-2,0;3.4641,-4,0;2.5981,-2.5,0;4.3301,-2.5,0;0,3.7604,0;3.4641,-3,0;-.866,-1.5,0;-.366,5.1264,0;-1.366,3.3944,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.2763,.933,0;9.7763,.067,0;9.9593,.75,0;3.9641,-5,0;2.9641,-5,0;3.4641,-5.5,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;1.116,-1.067,0;.616,-1.933,0;8.9103,-.433,0;8.4103,.433,0;1.9821,-1.567,0;1.4821,-2.433,0;8.0442,-.933,0;7.5442,-.067,0;7.1782,-1.433,0;6.6782,-.567,0;6.3122,-1.933,0;5.8122,-1.067,0;5.4462,-2.433,0;4.9462,-1.567,0;2.9641,-4,0;3.9641,-4,0;2.8481,-2.067,0;2.3481,-2.933,0;4.5801,-2.933,0;4.0801,-2.067,0;.433,4.0104,0;
Duplicates	CHEMBL108248_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108248_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108248_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108248_p0.sdf