CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106004_s0_p7 (6289)

Formula C₂₃H₄₃N₂O₃S

MW 427.66

InChIKey SMBFBQCAKMPHOS-NTUHXGMZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 72

Rotat_Bonds 18

Unbranched_Chain 10

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 1

XLogP3 0

XLogP 5.96

logP 5.071

PSA 79.22

MR 127.098

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.17456

PM7_Total_Energy_ev -4835.83794

PM7_Electronic_Energy_ev -43441.35187

PM7_Dipole_Debye 4.62467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.085

PM7_LUMO_Energy_ev -3.417

PM7_COSMO_Area_square_ang 485.16

PM7_COSMO_Volue_cubic_ang 587.82

PM7_Electron_Affinity_ev 3.417

PM7_Ionization_Energy_ev 12.085

PM7_Energy_Gap_ev 8.668

PM7_Global_Hardness_ev 4.334

PM7_Global_Softness_ev 0.23073373327180433

PM7_Chemical_Potential_ev -7.751

PM7_Electronigativity_ev 7.751

PM7_Back_Donation_Energy_ev -1.0835

PM7_Electrophilicity_ev 6.931010729118597

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

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

Canonical_SMILES CCCCCCCCCC[N@@H+](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/p+1/fC23H43N2O3S/h25H/q+1

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/p+1/t23-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:29.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;8,-7,0;2,-5,0;-1.7321,4.7604,0;7,-7,0;6,-7,0;5,-7,0;4,-7,0;3,-7,0;2,-7,0;1,-7,0;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;8,-6.5,0;8,-7.5,0;8.5,-7,0;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;7,-7.5,0;7,-6.5,0;6,-7.5,0;6,-6.5,0;5,-7.5,0;5,-6.5,0;4,-7.5,0;4,-6.5,0;3,-7.5,0;3,-6.5,0;2,-7.5,0;2,-6.5,0;1,-7.5,0;1,-6.5,0;-.5,-7,0;0,-7.5,0;.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 CHEMBL106004_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106004_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106004_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106004_s0_p7.sdf

Formula	C₂₃H₄₃N₂O₃S
MW	427.66
InChIKey	SMBFBQCAKMPHOS-NTUHXGMZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	72
Rotat_Bonds	18
Unbranched_Chain	10
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	1
XLogP3	0
XLogP	5.96
logP	5.071
PSA	79.22
MR	127.098
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.17456
PM7_Total_Energy_ev	-4835.83794
PM7_Electronic_Energy_ev	-43441.35187
PM7_Dipole_Debye	4.62467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.085
PM7_LUMO_Energy_ev	-3.417
PM7_COSMO_Area_square_ang	485.16
PM7_COSMO_Volue_cubic_ang	587.82
PM7_Electron_Affinity_ev	3.417
PM7_Ionization_Energy_ev	12.085
PM7_Energy_Gap_ev	8.668
PM7_Global_Hardness_ev	4.334
PM7_Global_Softness_ev	0.23073373327180433
PM7_Chemical_Potential_ev	-7.751
PM7_Electronigativity_ev	7.751
PM7_Back_Donation_Energy_ev	-1.0835
PM7_Electrophilicity_ev	6.931010729118597
OPENEYE_Name	(~{S})-decyl-ethyl-[(4~{S})-4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]ammonium
SMILES	c1cc(ccc1C(CCC[NH+](CC)CCCCCCCCCC)O)NS(=O)(=O)C
Canonical_SMILES	CCCCCCCCCC[N@@H+](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/p+1/fC23H43N2O3S/h25H/q+1
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/p+1/t23-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:29.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;8,-7,0;2,-5,0;-1.7321,4.7604,0;7,-7,0;6,-7,0;5,-7,0;4,-7,0;3,-7,0;2,-7,0;1,-7,0;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;8,-6.5,0;8,-7.5,0;8.5,-7,0;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;7,-7.5,0;7,-6.5,0;6,-7.5,0;6,-6.5,0;5,-7.5,0;5,-6.5,0;4,-7.5,0;4,-6.5,0;3,-7.5,0;3,-6.5,0;2,-7.5,0;2,-6.5,0;1,-7.5,0;1,-6.5,0;-.5,-7,0;0,-7.5,0;.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	CHEMBL106004_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106004_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106004_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106004_s0_p7.sdf