CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102222_p7 (2381)

Formula C₂₅H₃₁N₂O₆S

MW 487.59

InChIKey PBLFIWYLJNNORA-QQIDCSQNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.4952

PSA 130.08

MR 133.184

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.88433

PM7_Total_Energy_ev -5803.00755

PM7_Electronic_Energy_ev -52594.08327

PM7_Dipole_Debye 7.82949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.673

PM7_LUMO_Energy_ev -3.322

PM7_COSMO_Area_square_ang 483.41

PM7_COSMO_Volue_cubic_ang 575.3

PM7_Electron_Affinity_ev 3.322

PM7_Ionization_Energy_ev 11.673

PM7_Energy_Gap_ev 8.351

PM7_Global_Hardness_ev 4.1755

PM7_Global_Softness_ev 0.23949227637408693

PM7_Chemical_Potential_ev -7.4975

PM7_Electronigativity_ev 7.4975

PM7_Back_Donation_Energy_ev -1.043875

PM7_Electrophilicity_ev 6.731230541252544

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

SMILES c1cc(ccc1C(c2ccc(cc2)OC)(C)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O)OC

Canonical_SMILES COc1ccc(cc1)C(c1ccc(cc1)OC)([NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)C

InChI 1/C25H30N2O6S/c1-25(18-6-10-20(32-2)11-7-18,19-8-12-21(33-3)13-9-19)26-16-24(29)17-5-14-23(28)22(15-17)27-34(4,30)31/h5-15,24,26-29H,16H2,1-4H3/p+1/fC25H31N2O6S/h26H/q+1

InChI_3D 1S/C25H30N2O6S/c1-25(18-6-10-20(32-2)11-7-18,19-8-12-21(33-3)13-9-19)26-16-24(29)17-5-14-23(28)22(15-17)27-34(4,30)31/h5-15,24,26-29H,16H2,1-4H3/p+1/t24-/m0/s1

AuxInfo 1/1/N:19,20,21,22,5,1,2,3,4,6,7,8,9,10,11,23,14,12,13,16,17,15,18,24,25,27,26,30,31,28,29,32,33,34/E:(2,3)(6,7,8,9)(10,11,12,13)(18,19)(20,21)(30,31)(32,33)/F:m/E:m/CRV:34.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5d11;s11;s6d7;s8d9;s10d15;;;;;;s14s23;s12s13s19;s15;s23s25;;;s18;s24;s16s20;s17s21;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;s27;s30;s31;s27;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-4.4975,-2.6175,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;-5.5027,-2.6175,0;-4.4975,-.8825,0;;0,-3.5,0;-4,-1.75,0;-5.5027,-.8825,0;0,2.0104,0;0,-5.5104,0;-6.0104,-1.75,0;1,-1.75,0;-.866,3.5104,0;.866,-7.7604,0;-8.3732,.6415,0;-2,-1.75,0;-3,-1.75,0;0,-1.75,0;-6.3732,.6356,0;-1,-1.75,0;-7.3703,1.6386,0;-7.3762,-.3614,0;-7.0104,-1.75,0;-3,-.75,0;0,3.0104,0;0,-7.2604,0;-7.3732,.6386,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;-4.2469,-3.0502,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;-5.7514,-3.0512,0;-4.2469,-.4499,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.116,-7.3274,0;.616,-8.1934,0;1.299,-8.0104,0;-8.3747,.1415,0;-8.3717,1.1415,0;-8.8732,.643,0;-2,-1.25,0;-2,-2.25,0;-3,-2.25,0;-6.1219,1.0679,0;-1,-1.25,0;-7.2604,-2.183,0;-2.567,-.5,0;-1,-2.25,0;

Duplicates CHEMBL102222_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102222_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102222_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102222_p7.sdf

Formula	C₂₅H₃₁N₂O₆S
MW	487.59
InChIKey	PBLFIWYLJNNORA-QQIDCSQNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.4952
PSA	130.08
MR	133.184
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.88433
PM7_Total_Energy_ev	-5803.00755
PM7_Electronic_Energy_ev	-52594.08327
PM7_Dipole_Debye	7.82949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.673
PM7_LUMO_Energy_ev	-3.322
PM7_COSMO_Area_square_ang	483.41
PM7_COSMO_Volue_cubic_ang	575.3
PM7_Electron_Affinity_ev	3.322
PM7_Ionization_Energy_ev	11.673
PM7_Energy_Gap_ev	8.351
PM7_Global_Hardness_ev	4.1755
PM7_Global_Softness_ev	0.23949227637408693
PM7_Chemical_Potential_ev	-7.4975
PM7_Electronigativity_ev	7.4975
PM7_Back_Donation_Energy_ev	-1.043875
PM7_Electrophilicity_ev	6.731230541252544
OPENEYE_Name	1,1-bis(4-methoxyphenyl)ethyl-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1cc(ccc1C(c2ccc(cc2)OC)(C)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O)OC
Canonical_SMILES	COc1ccc(cc1)C(c1ccc(cc1)OC)([NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)C
InChI	1/C25H30N2O6S/c1-25(18-6-10-20(32-2)11-7-18,19-8-12-21(33-3)13-9-19)26-16-24(29)17-5-14-23(28)22(15-17)27-34(4,30)31/h5-15,24,26-29H,16H2,1-4H3/p+1/fC25H31N2O6S/h26H/q+1
InChI_3D	1S/C25H30N2O6S/c1-25(18-6-10-20(32-2)11-7-18,19-8-12-21(33-3)13-9-19)26-16-24(29)17-5-14-23(28)22(15-17)27-34(4,30)31/h5-15,24,26-29H,16H2,1-4H3/p+1/t24-/m0/s1
AuxInfo	1/1/N:19,20,21,22,5,1,2,3,4,6,7,8,9,10,11,23,14,12,13,16,17,15,18,24,25,27,26,30,31,28,29,32,33,34/E:(2,3)(6,7,8,9)(10,11,12,13)(18,19)(20,21)(30,31)(32,33)/F:m/E:m/CRV:34.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5d11;s11;s6d7;s8d9;s10d15;;;;;;s14s23;s12s13s19;s15;s23s25;;;s18;s24;s16s20;s17s21;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;s27;s30;s31;s27;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-4.4975,-2.6175,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;-5.5027,-2.6175,0;-4.4975,-.8825,0;;0,-3.5,0;-4,-1.75,0;-5.5027,-.8825,0;0,2.0104,0;0,-5.5104,0;-6.0104,-1.75,0;1,-1.75,0;-.866,3.5104,0;.866,-7.7604,0;-8.3732,.6415,0;-2,-1.75,0;-3,-1.75,0;0,-1.75,0;-6.3732,.6356,0;-1,-1.75,0;-7.3703,1.6386,0;-7.3762,-.3614,0;-7.0104,-1.75,0;-3,-.75,0;0,3.0104,0;0,-7.2604,0;-7.3732,.6386,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;-4.2469,-3.0502,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;-5.7514,-3.0512,0;-4.2469,-.4499,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.116,-7.3274,0;.616,-8.1934,0;1.299,-8.0104,0;-8.3747,.1415,0;-8.3717,1.1415,0;-8.8732,.643,0;-2,-1.25,0;-2,-2.25,0;-3,-2.25,0;-6.1219,1.0679,0;-1,-1.25,0;-7.2604,-2.183,0;-2.567,-.5,0;-1,-2.25,0;
Duplicates	CHEMBL102222_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102222_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102222_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102222_p7.sdf