CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108248_p7 (8815)

Formula C₂₀H₃₅N₂O₃S

MW 383.57

InChIKey VHSNLJBEWVTDTO-SEPJXFHBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 4.05

PSA 76.06

MR 111.937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.88882

PM7_Total_Energy_ev -4358.63989

PM7_Electronic_Energy_ev -34461.98848

PM7_Dipole_Debye 18.47373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.485

PM7_LUMO_Energy_ev -3.756

PM7_COSMO_Area_square_ang 452.98

PM7_COSMO_Volue_cubic_ang 500.28

PM7_Electron_Affinity_ev 3.756

PM7_Ionization_Energy_ev 11.485

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -7.6205

PM7_Electronigativity_ev 7.6205

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 7.513523127183335

OPENEYE_Name (~{R})-ethyl-heptyl-[4-[4-(methanesulfonamido)phenyl]-4-oxo-butyl]ammonium

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

Canonical_SMILES CCCCCCC[N@H+](CCCC(=O)c1ccc(cc1)NS(=O)(=O)C)CC

InChI 1/C20H34N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,21H,4-11,16-17H2,1-3H3/p+1/fC20H35N2O3S/h22H/q+1

InChI_3D 1S/C20H34N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,21H,4-11,16-17H2,1-3H3/p+1

AuxInfo 1/1/N:8,9,10,12,18,14,15,16,17,13,11,1,2,3,4,20,19,5,6,7,21,22,23,24,25,26/E:(12,13)(14,15)(24,25)/F:m/E:m/CRV:26.6/rA:61cCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s7;s8;s11;s12;s14;s15;s16;s9;s13;s17;s6;s18s19s20;d7;;;s10s21d24d25;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-9.5263,-6.5,0;-4.4641,-1.2679,0;-1.7321,4.7604,0;-.866,-1.5,0;-8.6603,-6,0;-1.7321,-2,0;-7.7942,-5.5,0;-6.9282,-5,0;-6.0622,-4.5,0;-5.1962,-4,0;-3.9641,-2.134,0;-2.5981,-2.5,0;-4.3301,-3.5,0;0,3.7604,0;-3.4641,-3,0;.866,-1.5,0;-.366,5.1264,0;-1.366,3.3944,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.2763,-6.933,0;-9.7763,-6.067,0;-9.9593,-6.75,0;-4.8971,-1.5179,0;-4.0311,-1.0179,0;-4.7141,-.8349,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;-.616,-1.933,0;-1.116,-1.067,0;-8.9103,-5.567,0;-8.4103,-6.433,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-8.0442,-5.067,0;-7.5442,-5.933,0;-6.6782,-5.433,0;-7.1782,-4.567,0;-5.8122,-4.933,0;-6.3122,-4.067,0;-4.9462,-4.433,0;-5.4462,-3.567,0;-3.5311,-1.884,0;-4.3971,-2.384,0;-2.3481,-2.933,0;-2.8481,-2.067,0;-4.5801,-3.067,0;-4.0801,-3.933,0;.433,4.0104,0;-3.2141,-3.433,0;

Duplicates CHEMBL108248_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108248_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108248_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108248_p7.sdf

Formula	C₂₀H₃₅N₂O₃S
MW	383.57
InChIKey	VHSNLJBEWVTDTO-SEPJXFHBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	4.05
PSA	76.06
MR	111.937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.88882
PM7_Total_Energy_ev	-4358.63989
PM7_Electronic_Energy_ev	-34461.98848
PM7_Dipole_Debye	18.47373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.485
PM7_LUMO_Energy_ev	-3.756
PM7_COSMO_Area_square_ang	452.98
PM7_COSMO_Volue_cubic_ang	500.28
PM7_Electron_Affinity_ev	3.756
PM7_Ionization_Energy_ev	11.485
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-7.6205
PM7_Electronigativity_ev	7.6205
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	7.513523127183335
OPENEYE_Name	(~{R})-ethyl-heptyl-[4-[4-(methanesulfonamido)phenyl]-4-oxo-butyl]ammonium
SMILES	c1cc(ccc1C(=O)CCC[NH+](CC)CCCCCCC)NS(=O)(=O)C
Canonical_SMILES	CCCCCCC[N@H+](CCCC(=O)c1ccc(cc1)NS(=O)(=O)C)CC
InChI	1/C20H34N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,21H,4-11,16-17H2,1-3H3/p+1/fC20H35N2O3S/h22H/q+1
InChI_3D	1S/C20H34N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,21H,4-11,16-17H2,1-3H3/p+1
AuxInfo	1/1/N:8,9,10,12,18,14,15,16,17,13,11,1,2,3,4,20,19,5,6,7,21,22,23,24,25,26/E:(12,13)(14,15)(24,25)/F:m/E:m/CRV:26.6/rA:61cCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s7;s8;s11;s12;s14;s15;s16;s9;s13;s17;s6;s18s19s20;d7;;;s10s21d24d25;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-9.5263,-6.5,0;-4.4641,-1.2679,0;-1.7321,4.7604,0;-.866,-1.5,0;-8.6603,-6,0;-1.7321,-2,0;-7.7942,-5.5,0;-6.9282,-5,0;-6.0622,-4.5,0;-5.1962,-4,0;-3.9641,-2.134,0;-2.5981,-2.5,0;-4.3301,-3.5,0;0,3.7604,0;-3.4641,-3,0;.866,-1.5,0;-.366,5.1264,0;-1.366,3.3944,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.2763,-6.933,0;-9.7763,-6.067,0;-9.9593,-6.75,0;-4.8971,-1.5179,0;-4.0311,-1.0179,0;-4.7141,-.8349,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;-.616,-1.933,0;-1.116,-1.067,0;-8.9103,-5.567,0;-8.4103,-6.433,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-8.0442,-5.067,0;-7.5442,-5.933,0;-6.6782,-5.433,0;-7.1782,-4.567,0;-5.8122,-4.933,0;-6.3122,-4.067,0;-4.9462,-4.433,0;-5.4462,-3.567,0;-3.5311,-1.884,0;-4.3971,-2.384,0;-2.3481,-2.933,0;-2.8481,-2.067,0;-4.5801,-3.067,0;-4.0801,-3.933,0;.433,4.0104,0;-3.2141,-3.433,0;
Duplicates	CHEMBL108248_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108248_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108248_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108248_p7.sdf