CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103784_s0_p7 (3896)

Formula C₂₄H₂₉N₂O₅S

MW 457.56

InChIKey HISLBQUHLBEWBG-GTBZATQRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 3.5069

PSA 120.85

MR 126.809

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.6601

PM7_Total_Energy_ev -5358.00421

PM7_Electronic_Energy_ev -50350.23028

PM7_Dipole_Debye 11.41572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.504

PM7_LUMO_Energy_ev -3.443

PM7_COSMO_Area_square_ang 419.48

PM7_COSMO_Volue_cubic_ang 556.6

PM7_Electron_Affinity_ev 3.443

PM7_Ionization_Energy_ev 11.504

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -7.4735

PM7_Electronigativity_ev 7.4735

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 6.928818043667039

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

SMILES c1ccc(cc1)CC(c2cccc(c2)OC)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES COc1cccc(c1)[C@@H](Cc1ccccc1)[NH2+]C[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C24H28N2O5S/c1-31-20-10-6-9-18(14-20)21(13-17-7-4-3-5-8-17)25-16-24(28)19-11-12-23(27)22(15-19)26-32(2,29)30/h3-12,14-15,21,24-28H,13,16H2,1-2H3/p+1/fC24H29N2O5S/h25H/q+1

InChI_3D 1S/C24H28N2O5S/c1-31-20-10-6-9-18(14-20)21(13-17-7-4-3-5-8-17)25-16-24(28)19-11-12-23(27)22(15-19)26-32(2,29)30/h3-12,14-15,21,24-28H,13,16H2,1-2H3/p+1/t21-,24-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,9,8,10,21,12,11,22,13,15,14,17,23,16,18,24,26,25,29,30,27,28,31,32/E:(4,5)(7,8)(29,30)/F:m/E:m/CRV:32.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d8;;;d5s6;s8d11;s7d12;s11;d9s12;s10d16;;;s13;;s15s21;s14s22;s16;s22s23;;;s18;s24;s17s19;s20s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s30;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2513,3.1407,0;-.8675,1.5027,0;.8675,1.5027,0;2.2513,3.1451,0;-.8675,8.5079,0;3.7552,4.0105,0;-.8675,9.5131,0;.8675,8.5079,0;2.2539,4.8802,0;0,2.0104,0;0,8.0104,0;1.75,4.0104,0;.8675,9.5131,0;3.259,4.8847,0;0,10.0208,0;4.7603,5.7485,0;2.3915,12.3836,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;2.3856,10.3836,0;0,5.0104,0;3.3886,11.3807,0;1.3886,11.3866,0;0,11.0208,0;1,7.0104,0;3.7603,5.75,0;2.3886,11.3836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.5,2.707,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0006,2.7124,0;-1.3002,8.2573,0;4.2552,4.0083,0;-1.3013,9.7618,0;1.3001,8.2573,0;2.0032,5.3128,0;4.7595,5.2485,0;4.761,6.2485,0;5.2603,5.7478,0;1.8915,12.3851,0;2.8915,12.3821,0;2.393,12.8836,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;-.5,7.0104,0;2.8179,10.1323,0;.5,5.0104,0;-.433,11.2708,0;1.25,6.5774,0;-.5,5.0104,0;

Duplicates CHEMBL103784_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103784_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103784_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103784_s0_p7.sdf

Formula	C₂₄H₂₉N₂O₅S
MW	457.56
InChIKey	HISLBQUHLBEWBG-GTBZATQRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	3.5069
PSA	120.85
MR	126.809
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.6601
PM7_Total_Energy_ev	-5358.00421
PM7_Electronic_Energy_ev	-50350.23028
PM7_Dipole_Debye	11.41572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.504
PM7_LUMO_Energy_ev	-3.443
PM7_COSMO_Area_square_ang	419.48
PM7_COSMO_Volue_cubic_ang	556.6
PM7_Electron_Affinity_ev	3.443
PM7_Ionization_Energy_ev	11.504
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-7.4735
PM7_Electronigativity_ev	7.4735
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	6.928818043667039
OPENEYE_Name	[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]-[(1~{R})-1-(3-methoxyphenyl)-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)CC(c2cccc(c2)OC)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	COc1cccc(c1)[C@@H](Cc1ccccc1)[NH2+]C[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C24H28N2O5S/c1-31-20-10-6-9-18(14-20)21(13-17-7-4-3-5-8-17)25-16-24(28)19-11-12-23(27)22(15-19)26-32(2,29)30/h3-12,14-15,21,24-28H,13,16H2,1-2H3/p+1/fC24H29N2O5S/h25H/q+1
InChI_3D	1S/C24H28N2O5S/c1-31-20-10-6-9-18(14-20)21(13-17-7-4-3-5-8-17)25-16-24(28)19-11-12-23(27)22(15-19)26-32(2,29)30/h3-12,14-15,21,24-28H,13,16H2,1-2H3/p+1/t21-,24-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,9,8,10,21,12,11,22,13,15,14,17,23,16,18,24,26,25,29,30,27,28,31,32/E:(4,5)(7,8)(29,30)/F:m/E:m/CRV:32.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d8;;;d5s6;s8d11;s7d12;s11;d9s12;s10d16;;;s13;;s15s21;s14s22;s16;s22s23;;;s18;s24;s17s19;s20s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s30;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2513,3.1407,0;-.8675,1.5027,0;.8675,1.5027,0;2.2513,3.1451,0;-.8675,8.5079,0;3.7552,4.0105,0;-.8675,9.5131,0;.8675,8.5079,0;2.2539,4.8802,0;0,2.0104,0;0,8.0104,0;1.75,4.0104,0;.8675,9.5131,0;3.259,4.8847,0;0,10.0208,0;4.7603,5.7485,0;2.3915,12.3836,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;2.3856,10.3836,0;0,5.0104,0;3.3886,11.3807,0;1.3886,11.3866,0;0,11.0208,0;1,7.0104,0;3.7603,5.75,0;2.3886,11.3836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.5,2.707,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0006,2.7124,0;-1.3002,8.2573,0;4.2552,4.0083,0;-1.3013,9.7618,0;1.3001,8.2573,0;2.0032,5.3128,0;4.7595,5.2485,0;4.761,6.2485,0;5.2603,5.7478,0;1.8915,12.3851,0;2.8915,12.3821,0;2.393,12.8836,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;-.5,7.0104,0;2.8179,10.1323,0;.5,5.0104,0;-.433,11.2708,0;1.25,6.5774,0;-.5,5.0104,0;
Duplicates	CHEMBL103784_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103784_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103784_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103784_s0_p7.sdf