CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108266_s0_p7 (8833)

Formula C₂₁H₃₉N₂O₃S

MW 399.61

InChIKey QZVZDBIZPZQUOV-NFMMCTAENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 4.2908

PSA 79.22

MR 117.484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.16992

PM7_Total_Energy_ev -4535.91586

PM7_Electronic_Energy_ev -39892.53575

PM7_Dipole_Debye 4.63808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.086

PM7_LUMO_Energy_ev -3.421

PM7_COSMO_Area_square_ang 445.01

PM7_COSMO_Volue_cubic_ang 544.44

PM7_Electron_Affinity_ev 3.421

PM7_Ionization_Energy_ev 12.086

PM7_Energy_Gap_ev 8.665

PM7_Global_Hardness_ev 4.3325

PM7_Global_Softness_ev 0.2308136180034622

PM7_Chemical_Potential_ev -7.7535

PM7_Electronigativity_ev 7.7535

PM7_Back_Donation_Energy_ev -1.083125

PM7_Electrophilicity_ev 6.937883698788228

OPENEYE_Name (~{S})-ethyl-[(4~{S})-4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]-octyl-ammonium

SMILES c1cc(ccc1C(CCC[NH+](CC)CCCCCCCC)O)NS(=O)(=O)C

Canonical_SMILES CCCCCCCC[N@@H+](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/p+1/fC21H39N2O3S/h23H/q+1

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/p+1/t21-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:27.6/rA:66cCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4,-9,0;2,-5,0;-1.7321,4.7604,0;3,-9,0;2,-9,0;1,-9,0;0,-9,0;0,-8,0;0,-7,0;0,-3,0;0,-2,0;1,-5,0;0,-6,0;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;4,-8.5,0;4,-9.5,0;4.5,-9,0;2,-4.5,0;2,-5.5,0;2.5,-5,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;3,-9.5,0;3,-8.5,0;2,-9.5,0;2,-8.5,0;1,-9.5,0;1,-8.5,0;-.5,-9,0;0,-9.5,0;-.5,-8,0;.5,-8,0;-.5,-7,0;.5,-7,0;.5,-3,0;-.5,-3,0;-.5,-2,0;.5,-2,0;1,-5.5,0;1,-4.5,0;-.5,-6,0;.5,-6,0;.5,-4,0;-.5,-4,0;-.5,-1,0;.433,4.0104,0;1.25,-1.433,0;-.5,-5,0;

Duplicates CHEMBL108266_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108266_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108266_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108266_s0_p7.sdf

Formula	C₂₁H₃₉N₂O₃S
MW	399.61
InChIKey	QZVZDBIZPZQUOV-NFMMCTAENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	4.2908
PSA	79.22
MR	117.484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.16992
PM7_Total_Energy_ev	-4535.91586
PM7_Electronic_Energy_ev	-39892.53575
PM7_Dipole_Debye	4.63808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.086
PM7_LUMO_Energy_ev	-3.421
PM7_COSMO_Area_square_ang	445.01
PM7_COSMO_Volue_cubic_ang	544.44
PM7_Electron_Affinity_ev	3.421
PM7_Ionization_Energy_ev	12.086
PM7_Energy_Gap_ev	8.665
PM7_Global_Hardness_ev	4.3325
PM7_Global_Softness_ev	0.2308136180034622
PM7_Chemical_Potential_ev	-7.7535
PM7_Electronigativity_ev	7.7535
PM7_Back_Donation_Energy_ev	-1.083125
PM7_Electrophilicity_ev	6.937883698788228
OPENEYE_Name	(~{S})-ethyl-[(4~{S})-4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]-octyl-ammonium
SMILES	c1cc(ccc1C(CCC[NH+](CC)CCCCCCCC)O)NS(=O)(=O)C
Canonical_SMILES	CCCCCCCC[N@@H+](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/p+1/fC21H39N2O3S/h23H/q+1
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/p+1/t21-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:27.6/rA:66cCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4,-9,0;2,-5,0;-1.7321,4.7604,0;3,-9,0;2,-9,0;1,-9,0;0,-9,0;0,-8,0;0,-7,0;0,-3,0;0,-2,0;1,-5,0;0,-6,0;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;4,-8.5,0;4,-9.5,0;4.5,-9,0;2,-4.5,0;2,-5.5,0;2.5,-5,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;3,-9.5,0;3,-8.5,0;2,-9.5,0;2,-8.5,0;1,-9.5,0;1,-8.5,0;-.5,-9,0;0,-9.5,0;-.5,-8,0;.5,-8,0;-.5,-7,0;.5,-7,0;.5,-3,0;-.5,-3,0;-.5,-2,0;.5,-2,0;1,-5.5,0;1,-4.5,0;-.5,-6,0;.5,-6,0;.5,-4,0;-.5,-4,0;-.5,-1,0;.433,4.0104,0;1.25,-1.433,0;-.5,-5,0;
Duplicates	CHEMBL108266_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108266_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108266_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108266_s0_p7.sdf