CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103118_s0_p7 (3217)

Formula C₂₄H₂₉N₂O₆S₂

MW 505.62

InChIKey DGKWXMZKLUGQTR-YXWRTXEINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.66

logP 3.9826

PSA 154.14

MR 133.411

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.13037

PM7_Total_Energy_ev -5830.24641

PM7_Electronic_Energy_ev -56487.84676

PM7_Dipole_Debye 13.89881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.945

PM7_LUMO_Energy_ev -3.639

PM7_COSMO_Area_square_ang 437.34

PM7_COSMO_Volue_cubic_ang 588.08

PM7_Electron_Affinity_ev 3.639

PM7_Ionization_Energy_ev 11.945

PM7_Energy_Gap_ev 8.306

PM7_Global_Hardness_ev 4.153

PM7_Global_Softness_ev 0.24078979051288224

PM7_Chemical_Potential_ev -7.792

PM7_Electronigativity_ev 7.792

PM7_Back_Donation_Energy_ev -1.03825

PM7_Electrophilicity_ev 7.309807849747171

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

SMILES c1ccc(cc1)CC(c2ccc(cc2)S(=O)(=O)C)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+][C@@H](c1ccc(cc1)S(=O)(=O)C)Cc1ccccc1

InChI 1/C24H28N2O6S2/c1-33(29,30)20-11-8-18(9-12-20)21(14-17-6-4-3-5-7-17)25-16-24(28)19-10-13-23(27)22(15-19)26-34(2,31)32/h3-13,15,21,24-28H,14,16H2,1-2H3/p+1/fC24H29N2O6S2/h25H/q+1

InChI_3D 1S/C24H28N2O6S2/c1-33(29,30)20-11-8-18(9-12-20)21(14-17-6-4-3-5-7-17)25-16-24(28)19-10-13-23(27)22(15-19)26-34(2,31)32/h3-13,15,21,24-28H,14,16H2,1-2H3/p+1/t21-,24-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,7,8,6,10,11,9,21,12,22,13,14,15,18,23,16,17,24,26,25,31,32,27,28,29,30,33,34/E:(4,5)(6,7)(8,9)(11,12)(29,30)(31,32)/F:m/E:m/CRV:33.6,34.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7;s8;;d4s5;s7d8;s6d12;s12;s9d16;s10d11;;;s13;;s14s21;s15s22;s16;s22s23;;;;;s17;s24;s18s19d27d28;s20s25d29d30;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;s31;s32;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,8.5079,0;2.2475,4.8779,0;2.2475,3.1429,0;-.8675,9.5131,0;3.2527,4.8779,0;3.2527,3.1429,0;.8675,8.5079,0;0,2.0104,0;1.75,4.0104,0;0,8.0104,0;.8675,9.5131,0;0,10.0208,0;3.7604,4.0104,0;5.7604,4.0104,0;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;4.7604,5.0104,0;4.7604,3.0104,0;3.3886,11.3807,0;1.3886,11.3866,0;0,11.0208,0;1,7.0104,0;4.7604,4.0104,0;2.3886,11.3836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,8.2573,0;1.9969,5.3105,0;1.9969,2.7102,0;-1.3013,9.7618,0;3.5014,5.3116,0;3.5014,2.7092,0;1.3001,8.2573,0;5.7604,4.5104,0;5.7604,3.5104,0;6.2604,4.0104,0;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 CHEMBL103118_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103118_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103118_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103118_s0_p7.sdf

Formula	C₂₄H₂₉N₂O₆S₂
MW	505.62
InChIKey	DGKWXMZKLUGQTR-YXWRTXEINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.66
logP	3.9826
PSA	154.14
MR	133.411
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.13037
PM7_Total_Energy_ev	-5830.24641
PM7_Electronic_Energy_ev	-56487.84676
PM7_Dipole_Debye	13.89881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.945
PM7_LUMO_Energy_ev	-3.639
PM7_COSMO_Area_square_ang	437.34
PM7_COSMO_Volue_cubic_ang	588.08
PM7_Electron_Affinity_ev	3.639
PM7_Ionization_Energy_ev	11.945
PM7_Energy_Gap_ev	8.306
PM7_Global_Hardness_ev	4.153
PM7_Global_Softness_ev	0.24078979051288224
PM7_Chemical_Potential_ev	-7.792
PM7_Electronigativity_ev	7.792
PM7_Back_Donation_Energy_ev	-1.03825
PM7_Electrophilicity_ev	7.309807849747171
OPENEYE_Name	[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]-[(1~{R})-1-(4-methylsulfonylphenyl)-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)CC(c2ccc(cc2)S(=O)(=O)C)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+][C@@H](c1ccc(cc1)S(=O)(=O)C)Cc1ccccc1
InChI	1/C24H28N2O6S2/c1-33(29,30)20-11-8-18(9-12-20)21(14-17-6-4-3-5-7-17)25-16-24(28)19-10-13-23(27)22(15-19)26-34(2,31)32/h3-13,15,21,24-28H,14,16H2,1-2H3/p+1/fC24H29N2O6S2/h25H/q+1
InChI_3D	1S/C24H28N2O6S2/c1-33(29,30)20-11-8-18(9-12-20)21(14-17-6-4-3-5-7-17)25-16-24(28)19-10-13-23(27)22(15-19)26-34(2,31)32/h3-13,15,21,24-28H,14,16H2,1-2H3/p+1/t21-,24-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,7,8,6,10,11,9,21,12,22,13,14,15,18,23,16,17,24,26,25,31,32,27,28,29,30,33,34/E:(4,5)(6,7)(8,9)(11,12)(29,30)(31,32)/F:m/E:m/CRV:33.6,34.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7;s8;;d4s5;s7d8;s6d12;s12;s9d16;s10d11;;;s13;;s14s21;s15s22;s16;s22s23;;;;;s17;s24;s18s19d27d28;s20s25d29d30;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;s31;s32;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,8.5079,0;2.2475,4.8779,0;2.2475,3.1429,0;-.8675,9.5131,0;3.2527,4.8779,0;3.2527,3.1429,0;.8675,8.5079,0;0,2.0104,0;1.75,4.0104,0;0,8.0104,0;.8675,9.5131,0;0,10.0208,0;3.7604,4.0104,0;5.7604,4.0104,0;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;4.7604,5.0104,0;4.7604,3.0104,0;3.3886,11.3807,0;1.3886,11.3866,0;0,11.0208,0;1,7.0104,0;4.7604,4.0104,0;2.3886,11.3836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,8.2573,0;1.9969,5.3105,0;1.9969,2.7102,0;-1.3013,9.7618,0;3.5014,5.3116,0;3.5014,2.7092,0;1.3001,8.2573,0;5.7604,4.5104,0;5.7604,3.5104,0;6.2604,4.0104,0;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	CHEMBL103118_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103118_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103118_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103118_s0_p7.sdf