CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106551_s0_p7 (6922)

Formula C₂₀H₃₇N₂O₃S

MW 385.58

InChIKey QDJRYVDHLQOPBX-XUROVXQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 15

Unbranched_Chain 7

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 4.47

logP 3.9007

PSA 79.22

MR 112.677

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.47233

PM7_Total_Energy_ev -4386.57348

PM7_Electronic_Energy_ev -40963.15302

PM7_Dipole_Debye 7.14621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.908

PM7_LUMO_Energy_ev -2.955

PM7_COSMO_Area_square_ang 390.6

PM7_COSMO_Volue_cubic_ang 502.24

PM7_Electron_Affinity_ev 2.955

PM7_Ionization_Energy_ev 11.908

PM7_Energy_Gap_ev 8.953

PM7_Global_Hardness_ev 4.4765

PM7_Global_Softness_ev 0.22338880822070814

PM7_Chemical_Potential_ev -7.4315

PM7_Electronigativity_ev 7.4315

PM7_Back_Donation_Energy_ev -1.119125

PM7_Electrophilicity_ev 6.168568329051714

OPENEYE_Name (~{S})-ethyl-heptyl-[(4~{S})-4-hydroxy-4-[3-(methanesulfonamido)phenyl]butyl]ammonium

SMILES c1cc(cc(c1)NS(=O)(=O)C)C(CCC[NH+](CC)CCCCCCC)O

Canonical_SMILES CCCCCCC[N@@H+](CCC[C@@H](c1cccc(c1)NS(=O)(=O)C)O)CC

InChI 1/C20H36N2O3S/c1-4-6-7-8-9-15-22(5-2)16-11-14-20(23)18-12-10-13-19(17-18)21-26(3,24)25/h10,12-13,17,20-21,23H,4-9,11,14-16H2,1-3H3/p+1/fC20H37N2O3S/h22H/q+1

InChI_3D 1S/C20H36N2O3S/c1-4-6-7-8-9-15-22(5-2)16-11-14-20(23)18-12-10-13-19(17-18)21-26(3,24)25/h10,12-13,17,20-21,23H,4-9,11,14-16H2,1-3H3/p+1/t20-/m0/s1

AuxInfo 1/1/N:7,8,9,10,17,11,12,13,14,1,15,2,3,16,18,19,4,5,6,20,21,22,25,23,24,26/E:(24,25)/F:m/E:m/CRV:26.6/rA:63cCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s7;s10;s11;s12;s13;;s15;s8;s14;s15;s5s16;s6;s17s18s19;;;s20;s9s21d23d24;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;s21;s25;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.7849,-6.9737,0;4.1915,-3.7394,0;-1.7321,4.7604,0;6.2861,-6.1084,0;6.7874,-5.2431,0;7.2886,-4.3778,0;7.7899,-3.5125,0;6.9246,-3.0113,0;3.4634,-1.0063,0;2.5981,-.505,0;4.6927,-2.8741,0;6.0593,-2.51,0;4.3287,-1.5075,0;1.7328,-.0038,0;0,3.7604,0;5.194,-2.0088,0;-.366,5.1264,0;-1.366,3.3944,0;1.2315,-.8691,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3522,-6.7231,0;6.2175,-7.2244,0;5.5342,-7.4064,0;4.6241,-3.99,0;3.7588,-3.4887,0;3.9409,-4.172,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;6.7188,-6.3591,0;5.8535,-5.8578,0;7.22,-5.4938,0;6.3547,-4.9925,0;7.7213,-4.6285,0;6.856,-4.1272,0;8.2225,-3.7632,0;8.0405,-3.0799,0;7.1752,-2.5786,0;6.674,-3.4439,0;3.2128,-1.4389,0;3.714,-.5736,0;2.8487,-.0724,0;2.3475,-.9377,0;4.2601,-2.6234,0;5.1254,-3.1247,0;6.3099,-2.0774,0;5.8087,-2.9427,0;4.0781,-1.9402,0;4.5793,-1.0749,0;1.9834,.4289,0;.433,4.0104,0;1.4809,-1.3024,0;5.4446,-1.5761,0;

Duplicates CHEMBL106551_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106551_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106551_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106551_s0_p7.sdf

Formula	C₂₀H₃₇N₂O₃S
MW	385.58
InChIKey	QDJRYVDHLQOPBX-XUROVXQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	15
Unbranched_Chain	7
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	4.47
logP	3.9007
PSA	79.22
MR	112.677
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.47233
PM7_Total_Energy_ev	-4386.57348
PM7_Electronic_Energy_ev	-40963.15302
PM7_Dipole_Debye	7.14621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.908
PM7_LUMO_Energy_ev	-2.955
PM7_COSMO_Area_square_ang	390.6
PM7_COSMO_Volue_cubic_ang	502.24
PM7_Electron_Affinity_ev	2.955
PM7_Ionization_Energy_ev	11.908
PM7_Energy_Gap_ev	8.953
PM7_Global_Hardness_ev	4.4765
PM7_Global_Softness_ev	0.22338880822070814
PM7_Chemical_Potential_ev	-7.4315
PM7_Electronigativity_ev	7.4315
PM7_Back_Donation_Energy_ev	-1.119125
PM7_Electrophilicity_ev	6.168568329051714
OPENEYE_Name	(~{S})-ethyl-heptyl-[(4~{S})-4-hydroxy-4-[3-(methanesulfonamido)phenyl]butyl]ammonium
SMILES	c1cc(cc(c1)NS(=O)(=O)C)C(CCC[NH+](CC)CCCCCCC)O
Canonical_SMILES	CCCCCCC[N@@H+](CCC[C@@H](c1cccc(c1)NS(=O)(=O)C)O)CC
InChI	1/C20H36N2O3S/c1-4-6-7-8-9-15-22(5-2)16-11-14-20(23)18-12-10-13-19(17-18)21-26(3,24)25/h10,12-13,17,20-21,23H,4-9,11,14-16H2,1-3H3/p+1/fC20H37N2O3S/h22H/q+1
InChI_3D	1S/C20H36N2O3S/c1-4-6-7-8-9-15-22(5-2)16-11-14-20(23)18-12-10-13-19(17-18)21-26(3,24)25/h10,12-13,17,20-21,23H,4-9,11,14-16H2,1-3H3/p+1/t20-/m0/s1
AuxInfo	1/1/N:7,8,9,10,17,11,12,13,14,1,15,2,3,16,18,19,4,5,6,20,21,22,25,23,24,26/E:(24,25)/F:m/E:m/CRV:26.6/rA:63cCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s7;s10;s11;s12;s13;;s15;s8;s14;s15;s5s16;s6;s17s18s19;;;s20;s9s21d23d24;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;s21;s25;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.7849,-6.9737,0;4.1915,-3.7394,0;-1.7321,4.7604,0;6.2861,-6.1084,0;6.7874,-5.2431,0;7.2886,-4.3778,0;7.7899,-3.5125,0;6.9246,-3.0113,0;3.4634,-1.0063,0;2.5981,-.505,0;4.6927,-2.8741,0;6.0593,-2.51,0;4.3287,-1.5075,0;1.7328,-.0038,0;0,3.7604,0;5.194,-2.0088,0;-.366,5.1264,0;-1.366,3.3944,0;1.2315,-.8691,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3522,-6.7231,0;6.2175,-7.2244,0;5.5342,-7.4064,0;4.6241,-3.99,0;3.7588,-3.4887,0;3.9409,-4.172,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;6.7188,-6.3591,0;5.8535,-5.8578,0;7.22,-5.4938,0;6.3547,-4.9925,0;7.7213,-4.6285,0;6.856,-4.1272,0;8.2225,-3.7632,0;8.0405,-3.0799,0;7.1752,-2.5786,0;6.674,-3.4439,0;3.2128,-1.4389,0;3.714,-.5736,0;2.8487,-.0724,0;2.3475,-.9377,0;4.2601,-2.6234,0;5.1254,-3.1247,0;6.3099,-2.0774,0;5.8087,-2.9427,0;4.0781,-1.9402,0;4.5793,-1.0749,0;1.9834,.4289,0;.433,4.0104,0;1.4809,-1.3024,0;5.4446,-1.5761,0;
Duplicates	CHEMBL106551_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106551_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106551_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106551_s0_p7.sdf