CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104899_p7 (5087)

Formula C₂₄H₂₈N₃O₆S

MW 486.56

InChIKey QEUKHXXNKFPKOL-UPFKTBLDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.48

logP 3.0082

PSA 160.95

MR 129.236

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.3543

PM7_Total_Energy_ev -5824.93013

PM7_Electronic_Energy_ev -54709.55977

PM7_Dipole_Debye 15.67786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.089

PM7_LUMO_Energy_ev -3.813

PM7_COSMO_Area_square_ang 441.5

PM7_COSMO_Volue_cubic_ang 564.56

PM7_Electron_Affinity_ev 3.813

PM7_Ionization_Energy_ev 11.089

PM7_Energy_Gap_ev 7.276

PM7_Global_Hardness_ev 3.638

PM7_Global_Softness_ev 0.2748763056624519

PM7_Chemical_Potential_ev -7.451

PM7_Electronigativity_ev 7.451

PM7_Back_Donation_Energy_ev -0.9095

PM7_Electrophilicity_ev 7.630209043430456

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

SMILES c1ccc(cc1)CC(c2ccc(cc2)C(=O)NO)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O

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

InChI 1/C24H27N3O6S/c1-34(32,33)27-21-14-19(11-12-22(21)28)23(29)15-25-20(13-16-5-3-2-4-6-16)17-7-9-18(10-8-17)24(30)26-31/h2-12,14,20,23,25,27-29,31H,13,15H2,1H3,(H,26,30)/p+1/fC24H28N3O6S/h25-26H/q+1

InChI_3D 1S/C24H27N3O6S/c1-34(32,33)27-21-14-19(11-12-22(21)28)23(29)15-25-20(13-16-5-3-2-4-6-16)17-7-9-18(10-8-17)24(30)26-31/h2-12,14,20,23,25,27-29,31H,13,15H2,1H3,(H,26,30)/p+1/t20-,23+/m1/s1

AuxInfo 1/1/N:20,1,2,3,6,7,8,9,4,5,10,11,21,12,22,14,15,13,16,23,17,18,24,19,27,26,25,31,32,28,33,29,30,34/E:(3,4)(5,6)(7,8)(9,10)(32,33)/F:m/E:m/CRV:34.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;;s4d5;d6s7;s8d9;s10d12;s12;s11d17;s13;;s14;;s15s21;s16s22;s17;s19;s22s23;d19;;;s18;s24;s26;s20s25d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s31;s32;s33;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2629,3.1429,0;3.2629,4.8779,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,3.1429,0;2.2577,4.8779,0;-.8675,8.5079,0;-.8675,9.5131,0;.8675,8.5079,0;3.7604,4.0104,0;0,2.0104,0;1.75,4.0104,0;0,8.0104,0;.8675,9.5131,0;0,10.0208,0;4.7604,4.0104,0;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;5.2604,4.8764,0;0,5.0104,0;5.2604,3.1444,0;3.3886,11.3807,0;1.3886,11.3866,0;0,11.0208,0;1,7.0104,0;6.2604,4.8764,0;2.3886,11.3836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.7103,0;3.5135,5.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.7092,0;2.009,5.3116,0;-1.3002,8.2573,0;-1.3013,9.7618,0;1.3001,8.2573,0;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;5.0104,5.3094,0;.5,5.0104,0;-.433,11.2708,0;1.25,6.5774,0;6.5104,5.3094,0;-.5,5.0104,0;

Duplicates CHEMBL104899_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104899_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104899_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104899_p7.sdf

Formula	C₂₄H₂₈N₃O₆S
MW	486.56
InChIKey	QEUKHXXNKFPKOL-UPFKTBLDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.48
logP	3.0082
PSA	160.95
MR	129.236
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.3543
PM7_Total_Energy_ev	-5824.93013
PM7_Electronic_Energy_ev	-54709.55977
PM7_Dipole_Debye	15.67786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.089
PM7_LUMO_Energy_ev	-3.813
PM7_COSMO_Area_square_ang	441.5
PM7_COSMO_Volue_cubic_ang	564.56
PM7_Electron_Affinity_ev	3.813
PM7_Ionization_Energy_ev	11.089
PM7_Energy_Gap_ev	7.276
PM7_Global_Hardness_ev	3.638
PM7_Global_Softness_ev	0.2748763056624519
PM7_Chemical_Potential_ev	-7.451
PM7_Electronigativity_ev	7.451
PM7_Back_Donation_Energy_ev	-0.9095
PM7_Electrophilicity_ev	7.630209043430456
OPENEYE_Name	[(1~{R})-1-[4-(hydroxycarbamoyl)phenyl]-2-phenyl-ethyl]-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1ccc(cc1)CC(c2ccc(cc2)C(=O)NO)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	ONC(=O)c1ccc(cc1)[C@@H](Cc1ccccc1)[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C24H27N3O6S/c1-34(32,33)27-21-14-19(11-12-22(21)28)23(29)15-25-20(13-16-5-3-2-4-6-16)17-7-9-18(10-8-17)24(30)26-31/h2-12,14,20,23,25,27-29,31H,13,15H2,1H3,(H,26,30)/p+1/fC24H28N3O6S/h25-26H/q+1
InChI_3D	1S/C24H27N3O6S/c1-34(32,33)27-21-14-19(11-12-22(21)28)23(29)15-25-20(13-16-5-3-2-4-6-16)17-7-9-18(10-8-17)24(30)26-31/h2-12,14,20,23,25,27-29,31H,13,15H2,1H3,(H,26,30)/p+1/t20-,23+/m1/s1
AuxInfo	1/1/N:20,1,2,3,6,7,8,9,4,5,10,11,21,12,22,14,15,13,16,23,17,18,24,19,27,26,25,31,32,28,33,29,30,34/E:(3,4)(5,6)(7,8)(9,10)(32,33)/F:m/E:m/CRV:34.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;;s4d5;d6s7;s8d9;s10d12;s12;s11d17;s13;;s14;;s15s21;s16s22;s17;s19;s22s23;d19;;;s18;s24;s26;s20s25d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s31;s32;s33;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2629,3.1429,0;3.2629,4.8779,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,3.1429,0;2.2577,4.8779,0;-.8675,8.5079,0;-.8675,9.5131,0;.8675,8.5079,0;3.7604,4.0104,0;0,2.0104,0;1.75,4.0104,0;0,8.0104,0;.8675,9.5131,0;0,10.0208,0;4.7604,4.0104,0;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;5.2604,4.8764,0;0,5.0104,0;5.2604,3.1444,0;3.3886,11.3807,0;1.3886,11.3866,0;0,11.0208,0;1,7.0104,0;6.2604,4.8764,0;2.3886,11.3836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.7103,0;3.5135,5.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.7092,0;2.009,5.3116,0;-1.3002,8.2573,0;-1.3013,9.7618,0;1.3001,8.2573,0;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;5.0104,5.3094,0;.5,5.0104,0;-.433,11.2708,0;1.25,6.5774,0;6.5104,5.3094,0;-.5,5.0104,0;
Duplicates	CHEMBL104899_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104899_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104899_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104899_p7.sdf