CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108266_s0_p0 (8832)

Formula C₂₁H₃₈N₂O₃S

MW 398.6

InChIKey QZVZDBIZPZQUOV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 16

Unbranched_Chain 8

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 4.97

logP 5.7079

PSA 78.02

MR 116.226

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.73109

PM7_Total_Energy_ev -4528.42415

PM7_Electronic_Energy_ev -38297.93921

PM7_Dipole_Debye 6.63133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 455.81

PM7_COSMO_Volue_cubic_ang 537.02

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 8.53

PM7_Global_Hardness_ev 4.265

PM7_Global_Softness_ev 0.23446658851113716

PM7_Chemical_Potential_ev -4.466

PM7_Electronigativity_ev 4.466

PM7_Back_Donation_Energy_ev -1.06625

PM7_Electrophilicity_ev 2.338236342321219

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

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

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

InChI 1/C21H38N2O3S/c1-4-6-7-8-9-10-17-23(5-2)18-11-12-21(24)19-13-15-20(16-14-19)22-27(3,25)26/h13-16,21-22,24H,4-12,17-18H2,1-3H3

InChI_3D 1S/C21H38N2O3S/c1-4-6-7-8-9-10-17-23(5-2)18-11-12-21(24)19-13-15-20(16-14-19)22-27(3,25)26/h13-16,21-22,24H,4-12,17-18H2,1-3H3/t21-/m0/s1

AuxInfo 1/0/N:7,8,9,10,18,11,12,13,14,15,16,17,1,2,3,4,19,20,5,6,21,22,23,26,24,25,27/E:(13,14)(15,16)(25,26)/CRV:27.6/rA:65cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s10;s11;s12;s13;s14;;s16;s8;s15;s16;s5s17;s6;s18s19s20;;;s21;s9s22d24d25;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;s22;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-6.9282,-9,0;1.7321,-6,0;-1.7321,4.7604,0;-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;-7.1782,-8.567,0;-6.6782,-9.433,0;-7.3612,-9.25,0;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;-5.8122,-8.933,0;-6.3122,-8.067,0;-4.9462,-8.433,0;-5.4462,-7.567,0;-4.0801,-7.933,0;-4.5801,-7.067,0;-3.2141,-7.433,0;-3.7141,-6.567,0;-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 CHEMBL108266_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108266_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108266_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108266_s0_p0.sdf

Formula	C₂₁H₃₈N₂O₃S
MW	398.6
InChIKey	QZVZDBIZPZQUOV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	16
Unbranched_Chain	8
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	4.97
logP	5.7079
PSA	78.02
MR	116.226
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.73109
PM7_Total_Energy_ev	-4528.42415
PM7_Electronic_Energy_ev	-38297.93921
PM7_Dipole_Debye	6.63133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	455.81
PM7_COSMO_Volue_cubic_ang	537.02
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	8.53
PM7_Global_Hardness_ev	4.265
PM7_Global_Softness_ev	0.23446658851113716
PM7_Chemical_Potential_ev	-4.466
PM7_Electronigativity_ev	4.466
PM7_Back_Donation_Energy_ev	-1.06625
PM7_Electrophilicity_ev	2.338236342321219
OPENEYE_Name	~{N}-[4-[(1~{S})-4-[ethyl(octyl)amino]-1-hydroxy-butyl]phenyl]methanesulfonamide
SMILES	c1cc(ccc1C(CCCN(CC)CCCCCCCC)O)NS(=O)(=O)C
Canonical_SMILES	CCCCCCCCN(CCC[C@@H](c1ccc(cc1)NS(=O)(=O)C)O)CC
InChI	1/C21H38N2O3S/c1-4-6-7-8-9-10-17-23(5-2)18-11-12-21(24)19-13-15-20(16-14-19)22-27(3,25)26/h13-16,21-22,24H,4-12,17-18H2,1-3H3
InChI_3D	1S/C21H38N2O3S/c1-4-6-7-8-9-10-17-23(5-2)18-11-12-21(24)19-13-15-20(16-14-19)22-27(3,25)26/h13-16,21-22,24H,4-12,17-18H2,1-3H3/t21-/m0/s1
AuxInfo	1/0/N:7,8,9,10,18,11,12,13,14,15,16,17,1,2,3,4,19,20,5,6,21,22,23,26,24,25,27/E:(13,14)(15,16)(25,26)/CRV:27.6/rA:65cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s10;s11;s12;s13;s14;;s16;s8;s15;s16;s5s17;s6;s18s19s20;;;s21;s9s22d24d25;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;s22;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-6.9282,-9,0;1.7321,-6,0;-1.7321,4.7604,0;-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;-7.1782,-8.567,0;-6.6782,-9.433,0;-7.3612,-9.25,0;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;-5.8122,-8.933,0;-6.3122,-8.067,0;-4.9462,-8.433,0;-5.4462,-7.567,0;-4.0801,-7.933,0;-4.5801,-7.067,0;-3.2141,-7.433,0;-3.7141,-6.567,0;-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	CHEMBL108266_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108266_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108266_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108266_s0_p0.sdf