CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106004_s0_p0 (6288)

Formula C₂₃H₄₂N₂O₃S

MW 426.66

InChIKey SMBFBQCAKMPHOS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 18

Unbranched_Chain 10

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 1

XLogP3 0

XLogP 5.96

logP 6.4881

PSA 78.02

MR 125.84

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.7191

PM7_Total_Energy_ev -4828.34553

PM7_Electronic_Energy_ev -41798.37228

PM7_Dipole_Debye 6.63157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 496.07

PM7_COSMO_Volue_cubic_ang 579.94

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -4.4665

PM7_Electronigativity_ev 4.4665

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 2.3384857871292932

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

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

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

InChI 1/C23H42N2O3S/c1-4-6-7-8-9-10-11-12-19-25(5-2)20-13-14-23(26)21-15-17-22(18-16-21)24-29(3,27)28/h15-18,23-24,26H,4-14,19-20H2,1-3H3

InChI_3D 1S/C23H42N2O3S/c1-4-6-7-8-9-10-11-12-19-25(5-2)20-13-14-23(26)21-15-17-22(18-16-21)24-29(3,27)28/h15-18,23-24,26H,4-14,19-20H2,1-3H3/t23-/m0/s1

AuxInfo 1/0/N:7,8,9,10,20,11,12,13,14,15,16,17,18,19,1,2,3,4,21,22,5,6,23,24,25,28,26,27,29/E:(15,16)(17,18)(27,28)/CRV:29.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s10;s11;s12;s13;s14;s15;s16;;s18;s8;s17;s18;s5s19;s6;s20s21s22;;;s23;s9s24d26d27;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;s20;s21;s21;s22;s22;s23;s24;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-8.6603,-10,0;1.7321,-6,0;-1.7321,4.7604,0;-7.7942,-9.5,0;-6.9282,-9,0;-6.0622,-8.5,0;-5.1962,-8,0;-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;-8.9103,-9.567,0;-8.4103,-10.433,0;-9.0933,-10.25,0;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;-7.5442,-9.933,0;-8.0442,-9.067,0;-6.6782,-9.433,0;-7.1782,-8.567,0;-6.3122,-8.067,0;-5.8122,-8.933,0;-5.4462,-7.567,0;-4.9462,-8.433,0;-4.5801,-7.067,0;-4.0801,-7.933,0;-3.7141,-6.567,0;-3.2141,-7.433,0;-2.8481,-6.067,0;-2.3481,-6.933,0;-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 CHEMBL106004_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106004_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106004_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106004_s0_p0.sdf

Formula	C₂₃H₄₂N₂O₃S
MW	426.66
InChIKey	SMBFBQCAKMPHOS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	18
Unbranched_Chain	10
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	1
XLogP3	0
XLogP	5.96
logP	6.4881
PSA	78.02
MR	125.84
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.7191
PM7_Total_Energy_ev	-4828.34553
PM7_Electronic_Energy_ev	-41798.37228
PM7_Dipole_Debye	6.63157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	496.07
PM7_COSMO_Volue_cubic_ang	579.94
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-4.4665
PM7_Electronigativity_ev	4.4665
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	2.3384857871292932
OPENEYE_Name	~{N}-[4-[(1~{S})-4-[decyl(ethyl)amino]-1-hydroxy-butyl]phenyl]methanesulfonamide
SMILES	c1cc(ccc1C(CCCN(CC)CCCCCCCCCC)O)NS(=O)(=O)C
Canonical_SMILES	CCCCCCCCCCN(CCC[C@@H](c1ccc(cc1)NS(=O)(=O)C)O)CC
InChI	1/C23H42N2O3S/c1-4-6-7-8-9-10-11-12-19-25(5-2)20-13-14-23(26)21-15-17-22(18-16-21)24-29(3,27)28/h15-18,23-24,26H,4-14,19-20H2,1-3H3
InChI_3D	1S/C23H42N2O3S/c1-4-6-7-8-9-10-11-12-19-25(5-2)20-13-14-23(26)21-15-17-22(18-16-21)24-29(3,27)28/h15-18,23-24,26H,4-14,19-20H2,1-3H3/t23-/m0/s1
AuxInfo	1/0/N:7,8,9,10,20,11,12,13,14,15,16,17,18,19,1,2,3,4,21,22,5,6,23,24,25,28,26,27,29/E:(15,16)(17,18)(27,28)/CRV:29.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s10;s11;s12;s13;s14;s15;s16;;s18;s8;s17;s18;s5s19;s6;s20s21s22;;;s23;s9s24d26d27;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;s20;s21;s21;s22;s22;s23;s24;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-8.6603,-10,0;1.7321,-6,0;-1.7321,4.7604,0;-7.7942,-9.5,0;-6.9282,-9,0;-6.0622,-8.5,0;-5.1962,-8,0;-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;-8.9103,-9.567,0;-8.4103,-10.433,0;-9.0933,-10.25,0;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;-7.5442,-9.933,0;-8.0442,-9.067,0;-6.6782,-9.433,0;-7.1782,-8.567,0;-6.3122,-8.067,0;-5.8122,-8.933,0;-5.4462,-7.567,0;-4.9462,-8.433,0;-4.5801,-7.067,0;-4.0801,-7.933,0;-3.7141,-6.567,0;-3.2141,-7.433,0;-2.8481,-6.067,0;-2.3481,-6.933,0;-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	CHEMBL106004_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106004_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106004_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106004_s0_p0.sdf