CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106580_s0_p0 (6952)

Formula C₁₉H₃₄N₂O₃S

MW 370.55

InChIKey LUTUXFRCHQZLGI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 14

Unbranched_Chain 6

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 3.98

logP 4.9277

PSA 78.02

MR 106.612

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.11143

PM7_Total_Energy_ev -4228.5339

PM7_Electronic_Energy_ev -34671.77432

PM7_Dipole_Debye 4.78828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev -0.265

PM7_COSMO_Area_square_ang 421.43

PM7_COSMO_Volue_cubic_ang 489.23

PM7_Electron_Affinity_ev 0.265

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 8.462

PM7_Global_Hardness_ev 4.231

PM7_Global_Softness_ev 0.2363507445048452

PM7_Chemical_Potential_ev -4.496

PM7_Electronigativity_ev 4.496

PM7_Back_Donation_Energy_ev -1.05775

PM7_Electrophilicity_ev 2.3887988655164265

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

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

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

InChI 1/C19H34N2O3S/c1-4-6-7-8-15-21(5-2)16-9-10-19(22)17-11-13-18(14-12-17)20-25(3,23)24/h11-14,19-20,22H,4-10,15-16H2,1-3H3

InChI_3D 1S/C19H34N2O3S/c1-4-6-7-8-15-21(5-2)16-9-10-19(22)17-11-13-18(14-12-17)20-25(3,23)24/h11-14,19-20,22H,4-10,15-16H2,1-3H3/t19-/m0/s1

AuxInfo 1/0/N:7,8,9,10,16,11,12,13,14,15,1,2,3,4,17,18,5,6,19,20,21,24,22,23,25/E:(11,12)(13,14)(23,24)/CRV:25.6/rA:59cCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s10;s11;s12;;s14;s8;s13;s14;s5s15;s6;s16s17s18;;;s19;s9s20d22d23;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;s20;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;5.1962,-8,0;-1.7321,-6,0;-1.7321,4.7604,0;4.3301,-7.5,0;3.4641,-7,0;2.5981,-6.5,0;1.7321,-6,0;0,-3,0;0,-2,0;-.866,-5.5,0;.866,-5.5,0;0,-4,0;0,-1,0;0,3.7604,0;0,-5,0;-.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;5.4462,-7.567,0;4.9462,-8.433,0;5.6292,-8.25,0;-1.9821,-5.567,0;-1.4821,-6.433,0;-2.1651,-6.25,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;4.0801,-7.933,0;4.5801,-7.067,0;3.2141,-7.433,0;3.7141,-6.567,0;2.3481,-6.933,0;2.8481,-6.067,0;1.9821,-5.567,0;1.4821,-6.433,0;.5,-3,0;-.5,-3,0;-.5,-2,0;.5,-2,0;-.616,-5.933,0;-1.116,-5.067,0;1.116,-5.067,0;.616,-5.933,0;-.5,-4,0;.5,-4,0;-.5,-1,0;.433,4.0104,0;1.25,-1.433,0;

Duplicates CHEMBL106580_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106580_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106580_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106580_s0_p0.sdf

Formula	C₁₉H₃₄N₂O₃S
MW	370.55
InChIKey	LUTUXFRCHQZLGI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	14
Unbranched_Chain	6
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	3.98
logP	4.9277
PSA	78.02
MR	106.612
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.11143
PM7_Total_Energy_ev	-4228.5339
PM7_Electronic_Energy_ev	-34671.77432
PM7_Dipole_Debye	4.78828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	-0.265
PM7_COSMO_Area_square_ang	421.43
PM7_COSMO_Volue_cubic_ang	489.23
PM7_Electron_Affinity_ev	0.265
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	8.462
PM7_Global_Hardness_ev	4.231
PM7_Global_Softness_ev	0.2363507445048452
PM7_Chemical_Potential_ev	-4.496
PM7_Electronigativity_ev	4.496
PM7_Back_Donation_Energy_ev	-1.05775
PM7_Electrophilicity_ev	2.3887988655164265
OPENEYE_Name	~{N}-[4-[(1~{S})-4-[ethyl(hexyl)amino]-1-hydroxy-butyl]phenyl]methanesulfonamide
SMILES	c1cc(ccc1C(CCCN(CC)CCCCCC)O)NS(=O)(=O)C
Canonical_SMILES	CCCCCCN(CCC[C@@H](c1ccc(cc1)NS(=O)(=O)C)O)CC
InChI	1/C19H34N2O3S/c1-4-6-7-8-15-21(5-2)16-9-10-19(22)17-11-13-18(14-12-17)20-25(3,23)24/h11-14,19-20,22H,4-10,15-16H2,1-3H3
InChI_3D	1S/C19H34N2O3S/c1-4-6-7-8-15-21(5-2)16-9-10-19(22)17-11-13-18(14-12-17)20-25(3,23)24/h11-14,19-20,22H,4-10,15-16H2,1-3H3/t19-/m0/s1
AuxInfo	1/0/N:7,8,9,10,16,11,12,13,14,15,1,2,3,4,17,18,5,6,19,20,21,24,22,23,25/E:(11,12)(13,14)(23,24)/CRV:25.6/rA:59cCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s10;s11;s12;;s14;s8;s13;s14;s5s15;s6;s16s17s18;;;s19;s9s20d22d23;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;s20;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;5.1962,-8,0;-1.7321,-6,0;-1.7321,4.7604,0;4.3301,-7.5,0;3.4641,-7,0;2.5981,-6.5,0;1.7321,-6,0;0,-3,0;0,-2,0;-.866,-5.5,0;.866,-5.5,0;0,-4,0;0,-1,0;0,3.7604,0;0,-5,0;-.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;5.4462,-7.567,0;4.9462,-8.433,0;5.6292,-8.25,0;-1.9821,-5.567,0;-1.4821,-6.433,0;-2.1651,-6.25,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;4.0801,-7.933,0;4.5801,-7.067,0;3.2141,-7.433,0;3.7141,-6.567,0;2.3481,-6.933,0;2.8481,-6.067,0;1.9821,-5.567,0;1.4821,-6.433,0;.5,-3,0;-.5,-3,0;-.5,-2,0;.5,-2,0;-.616,-5.933,0;-1.116,-5.067,0;1.116,-5.067,0;.616,-5.933,0;-.5,-4,0;.5,-4,0;-.5,-1,0;.433,4.0104,0;1.25,-1.433,0;
Duplicates	CHEMBL106580_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106580_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106580_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106580_s0_p0.sdf