CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101591_s0_p7 (1692)

Formula C₂₂H₃₃N₂O₄S

MW 421.57

InChIKey TTXUYTXVESVGKP-CZAKEWHJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.7059

PSA 111.62

MR 119.865

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.35273

PM7_Total_Energy_ev -4872.44615

PM7_Electronic_Energy_ev -44743.06031

PM7_Dipole_Debye 7.72562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.139

PM7_LUMO_Energy_ev -3.606

PM7_COSMO_Area_square_ang 429.14

PM7_COSMO_Volue_cubic_ang 535.45

PM7_Electron_Affinity_ev 3.606

PM7_Ionization_Energy_ev 12.139

PM7_Energy_Gap_ev 8.533

PM7_Global_Hardness_ev 4.2665

PM7_Global_Softness_ev 0.23438415563107934

PM7_Chemical_Potential_ev -7.8725

PM7_Electronigativity_ev 7.8725

PM7_Back_Donation_Energy_ev -1.066625

PM7_Electrophilicity_ev 7.263126245165827

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

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

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

InChI 1/C22H32N2O4S/c1-3-4-6-11-19(14-17-9-7-5-8-10-17)23-16-22(26)18-12-13-21(25)20(15-18)24-29(2,27)28/h5,7-10,12-13,15,19,22-26H,3-4,6,11,14,16H2,1-2H3/p+1/fC22H33N2O4S/h23H/q+1

InChI_3D 1S/C22H32N2O4S/c1-3-4-6-11-19(14-17-9-7-5-8-10-17)23-16-22(26)18-12-13-21(25)20(15-18)24-29(2,27)28/h5,7-10,12-13,15,19,22-26H,3-4,6,11,14,16H2,1-2H3/p+1/t19-,22-/m1/s1

AuxInfo 1/1/N:13,14,16,17,1,18,2,3,4,5,19,6,7,15,8,20,9,10,22,11,12,21,24,23,27,28,25,26,29/E:(7,8)(9,10)(27,28)/F:m/E:m/CRV:29.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;s9;s13;s16;s17;s18;;s10s20;s15s19;s11;s20s22;;;s12;s21;s14s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s28;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;0,9.0104,0;4.995,7.4745,0;0,3.0104,0;0,8.0104,0;0,7.0104,0;0,6.0104,0;0,5.0104,0;2,4.0104,0;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;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;.5,9.0104,0;0,9.5104,0;-.5,9.0104,0;4.5628,7.2232,0;5.4273,7.7258,0;4.7438,7.9068,0;.5,3.0104,0;-.5,3.0104,0;-.5,8.0104,0;.5,8.0104,0;-.5,7.0104,0;.5,7.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,5.0104,0;.5,5.0104,0;2,4.5104,0;2,3.5104,0;3,3.5104,0;-.5,4.0104,0;6.5001,5.7469,0;1,4.5104,0;7.2604,3.5774,0;2.567,5.2604,0;1,3.5104,0;

Duplicates CHEMBL101591_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101591_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101591_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101591_s0_p7.sdf

Formula	C₂₂H₃₃N₂O₄S
MW	421.57
InChIKey	TTXUYTXVESVGKP-CZAKEWHJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.7059
PSA	111.62
MR	119.865
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.35273
PM7_Total_Energy_ev	-4872.44615
PM7_Electronic_Energy_ev	-44743.06031
PM7_Dipole_Debye	7.72562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.139
PM7_LUMO_Energy_ev	-3.606
PM7_COSMO_Area_square_ang	429.14
PM7_COSMO_Volue_cubic_ang	535.45
PM7_Electron_Affinity_ev	3.606
PM7_Ionization_Energy_ev	12.139
PM7_Energy_Gap_ev	8.533
PM7_Global_Hardness_ev	4.2665
PM7_Global_Softness_ev	0.23438415563107934
PM7_Chemical_Potential_ev	-7.8725
PM7_Electronigativity_ev	7.8725
PM7_Back_Donation_Energy_ev	-1.066625
PM7_Electrophilicity_ev	7.263126245165827
OPENEYE_Name	[(1~{R})-1-benzylhexyl]-[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1ccc(cc1)CC(CCCCC)[NH2+]CC(c2ccc(c(c2)NS(=O)(=O)C)O)O
Canonical_SMILES	CCCCC[C@H](Cc1ccccc1)[NH2+]C[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C22H32N2O4S/c1-3-4-6-11-19(14-17-9-7-5-8-10-17)23-16-22(26)18-12-13-21(25)20(15-18)24-29(2,27)28/h5,7-10,12-13,15,19,22-26H,3-4,6,11,14,16H2,1-2H3/p+1/fC22H33N2O4S/h23H/q+1
InChI_3D	1S/C22H32N2O4S/c1-3-4-6-11-19(14-17-9-7-5-8-10-17)23-16-22(26)18-12-13-21(25)20(15-18)24-29(2,27)28/h5,7-10,12-13,15,19,22-26H,3-4,6,11,14,16H2,1-2H3/p+1/t19-,22-/m1/s1
AuxInfo	1/1/N:13,14,16,17,1,18,2,3,4,5,19,6,7,15,8,20,9,10,22,11,12,21,24,23,27,28,25,26,29/E:(7,8)(9,10)(27,28)/F:m/E:m/CRV:29.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;s9;s13;s16;s17;s18;;s10s20;s15s19;s11;s20s22;;;s12;s21;s14s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s28;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;0,9.0104,0;4.995,7.4745,0;0,3.0104,0;0,8.0104,0;0,7.0104,0;0,6.0104,0;0,5.0104,0;2,4.0104,0;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;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;.5,9.0104,0;0,9.5104,0;-.5,9.0104,0;4.5628,7.2232,0;5.4273,7.7258,0;4.7438,7.9068,0;.5,3.0104,0;-.5,3.0104,0;-.5,8.0104,0;.5,8.0104,0;-.5,7.0104,0;.5,7.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,5.0104,0;.5,5.0104,0;2,4.5104,0;2,3.5104,0;3,3.5104,0;-.5,4.0104,0;6.5001,5.7469,0;1,4.5104,0;7.2604,3.5774,0;2.567,5.2604,0;1,3.5104,0;
Duplicates	CHEMBL101591_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101591_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101591_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101591_s0_p7.sdf