CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103219_s0_p7 (3325)

Formula C₂₂H₃₃N₂O₅S

MW 437.57

InChIKey JUHZUCWXDYDXTC-KWJHYGOCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.6783

PSA 131.85

MR 121.027

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.57242

PM7_Total_Energy_ev -5167.64788

PM7_Electronic_Energy_ev -49899.35831

PM7_Dipole_Debye 8.93062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.047

PM7_LUMO_Energy_ev -3.4

PM7_COSMO_Area_square_ang 395.04

PM7_COSMO_Volue_cubic_ang 549.84

PM7_Electron_Affinity_ev 3.4

PM7_Ionization_Energy_ev 12.047

PM7_Energy_Gap_ev 8.647

PM7_Global_Hardness_ev 4.3235

PM7_Global_Softness_ev 0.23129409043598936

PM7_Chemical_Potential_ev -7.7235

PM7_Electronigativity_ev 7.7235

PM7_Back_Donation_Energy_ev -1.080875

PM7_Electrophilicity_ev 6.898629842720019

OPENEYE_Name [(1~{R})-1-benzyl-6-hydroxy-hexyl]-[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium

SMILES c1ccc(cc1)CC(CCCCCO)[NH2+]CC(c2ccc(c(c2)NS(=O)(=O)C)O)O

Canonical_SMILES OCCCCC[C@H](Cc1ccccc1)[NH2+]C[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C22H32N2O5S/c1-30(28,29)24-20-15-18(11-12-21(20)26)22(27)16-23-19(10-6-3-7-13-25)14-17-8-4-2-5-9-17/h2,4-5,8-9,11-12,15,19,22-27H,3,6-7,10,13-14,16H2,1H3/p+1/fC22H33N2O5S/h23H/q+1

InChI_3D 1S/C22H32N2O5S/c1-30(28,29)24-20-15-18(11-12-21(20)26)22(27)16-23-19(10-6-3-7-13-25)14-17-8-4-2-5-9-17/h2,4-5,8-9,11-12,15,19,22-27H,3,6-7,10,13-14,16H2,1H3/p+1/t19-,22-/m1/s1

AuxInfo 1/1/N:13,1,15,2,3,16,17,4,5,18,6,7,20,14,8,19,9,10,22,11,12,21,24,23,28,27,29,25,26,30/E:(4,5)(8,9)(28,29)/F:m/E:m/CRV:30.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;s9;;s15;s15;s16;;s17;s10s19;s14s18;s11;s19s22;;;s12;s20;s21;s13s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s28;s29;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.4975,3.1429,0;5.5027,3.1429,0;4.4975,4.8779,0;0,2.0104,0;4,4.0104,0;5.5027,4.8779,0;6.0104,4.0104,0;4.995,7.4745,0;0,3.0104,0;0,7.0104,0;0,6.0104,0;0,8.0104,0;0,5.0104,0;2,4.0104,0;0,9.0104,0;3,4.0104,0;0,4.0104,0;6.0001,5.7454,0;1,4.0104,0;6.3621,7.1125,0;4.633,6.1074,0;7.0104,4.0104,0;0,10.0104,0;3,5.0104,0;5.4976,6.6099,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2469,2.7103,0;5.7514,2.7092,0;4.2469,5.3106,0;4.5628,7.2232,0;5.4273,7.7258,0;4.7438,7.9068,0;.5,3.0104,0;-.5,3.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,5.0104,0;.5,5.0104,0;2,4.5104,0;2,3.5104,0;.5,9.0104,0;-.5,9.0104,0;3,3.5104,0;-.5,4.0104,0;6.5001,5.7469,0;1,4.5104,0;7.2604,3.5774,0;.433,10.2604,0;2.567,5.2604,0;1,3.5104,0;

Duplicates CHEMBL103219_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103219_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103219_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103219_s0_p7.sdf

Formula	C₂₂H₃₃N₂O₅S
MW	437.57
InChIKey	JUHZUCWXDYDXTC-KWJHYGOCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.6783
PSA	131.85
MR	121.027
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.57242
PM7_Total_Energy_ev	-5167.64788
PM7_Electronic_Energy_ev	-49899.35831
PM7_Dipole_Debye	8.93062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.047
PM7_LUMO_Energy_ev	-3.4
PM7_COSMO_Area_square_ang	395.04
PM7_COSMO_Volue_cubic_ang	549.84
PM7_Electron_Affinity_ev	3.4
PM7_Ionization_Energy_ev	12.047
PM7_Energy_Gap_ev	8.647
PM7_Global_Hardness_ev	4.3235
PM7_Global_Softness_ev	0.23129409043598936
PM7_Chemical_Potential_ev	-7.7235
PM7_Electronigativity_ev	7.7235
PM7_Back_Donation_Energy_ev	-1.080875
PM7_Electrophilicity_ev	6.898629842720019
OPENEYE_Name	[(1~{R})-1-benzyl-6-hydroxy-hexyl]-[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1ccc(cc1)CC(CCCCCO)[NH2+]CC(c2ccc(c(c2)NS(=O)(=O)C)O)O
Canonical_SMILES	OCCCCC[C@H](Cc1ccccc1)[NH2+]C[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C22H32N2O5S/c1-30(28,29)24-20-15-18(11-12-21(20)26)22(27)16-23-19(10-6-3-7-13-25)14-17-8-4-2-5-9-17/h2,4-5,8-9,11-12,15,19,22-27H,3,6-7,10,13-14,16H2,1H3/p+1/fC22H33N2O5S/h23H/q+1
InChI_3D	1S/C22H32N2O5S/c1-30(28,29)24-20-15-18(11-12-21(20)26)22(27)16-23-19(10-6-3-7-13-25)14-17-8-4-2-5-9-17/h2,4-5,8-9,11-12,15,19,22-27H,3,6-7,10,13-14,16H2,1H3/p+1/t19-,22-/m1/s1
AuxInfo	1/1/N:13,1,15,2,3,16,17,4,5,18,6,7,20,14,8,19,9,10,22,11,12,21,24,23,28,27,29,25,26,30/E:(4,5)(8,9)(28,29)/F:m/E:m/CRV:30.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;s9;;s15;s15;s16;;s17;s10s19;s14s18;s11;s19s22;;;s12;s20;s21;s13s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s28;s29;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.4975,3.1429,0;5.5027,3.1429,0;4.4975,4.8779,0;0,2.0104,0;4,4.0104,0;5.5027,4.8779,0;6.0104,4.0104,0;4.995,7.4745,0;0,3.0104,0;0,7.0104,0;0,6.0104,0;0,8.0104,0;0,5.0104,0;2,4.0104,0;0,9.0104,0;3,4.0104,0;0,4.0104,0;6.0001,5.7454,0;1,4.0104,0;6.3621,7.1125,0;4.633,6.1074,0;7.0104,4.0104,0;0,10.0104,0;3,5.0104,0;5.4976,6.6099,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2469,2.7103,0;5.7514,2.7092,0;4.2469,5.3106,0;4.5628,7.2232,0;5.4273,7.7258,0;4.7438,7.9068,0;.5,3.0104,0;-.5,3.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,5.0104,0;.5,5.0104,0;2,4.5104,0;2,3.5104,0;.5,9.0104,0;-.5,9.0104,0;3,3.5104,0;-.5,4.0104,0;6.5001,5.7469,0;1,4.5104,0;7.2604,3.5774,0;.433,10.2604,0;2.567,5.2604,0;1,3.5104,0;
Duplicates	CHEMBL103219_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103219_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103219_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103219_s0_p7.sdf