CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102222_p0 (2380)

Formula C₂₅H₃₀N₂O₆S

MW 486.58

InChIKey PBLFIWYLJNNORA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 4.9123

PSA 125.5

MR 131.926

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.57328

PM7_Total_Energy_ev -5795.31442

PM7_Electronic_Energy_ev -51722.79131

PM7_Dipole_Debye 6.894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 487.04

PM7_COSMO_Volue_cubic_ang 574.03

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 8.05

PM7_Global_Hardness_ev 4.025

PM7_Global_Softness_ev 0.2484472049689441

PM7_Chemical_Potential_ev -4.628

PM7_Electronigativity_ev 4.628

PM7_Back_Donation_Energy_ev -1.00625

PM7_Electrophilicity_ev 2.6606688198757764

OPENEYE_Name ~{N}-[5-[(1~{R})-2-[1,1-bis(4-methoxyphenyl)ethylamino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide

SMILES c1cc(ccc1C(c2ccc(cc2)OC)(C)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O)OC

Canonical_SMILES COc1ccc(cc1)C(c1ccc(cc1)OC)(NC[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

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/t24-/m0/s1

AuxInfo 1/0/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)/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;2.3725,2.3622,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;2.8751,3.2327,0;3.875,1.4947,0;;0,-3.5,0;2.875,1.4976,0;4.3776,2.3652,0;0,2.0104,0;0,-5.5104,0;3.8802,3.2387,0;-1,-1.75,0;-.866,3.5104,0;.866,-7.0104,0;7.1327,4.0892,0;1.5,-.884,0;2,-.0179,0;0,-1.75,0;6.1276,2.3601,0;1,-1.75,0;7.4947,2.7221,0;5.7656,3.7272,0;4.3802,4.1047,0;2.866,-.5179,0;0,3.0104,0;0,-6.5104,0;6.6302,3.2246,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;1.8725,2.3615,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;2.6238,3.665,0;4.1244,1.0613,0;-1,-1.25,0;-1.5,-1.75,0;-1,-2.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,-7.4434,0;1.116,-6.5774,0;1.299,-7.2604,0;6.7005,4.3404,0;7.565,3.8379,0;7.384,4.5214,0;1.067,-.634,0;1.933,-1.134,0;1.567,.2321,0;6.3763,1.9263,0;1.25,-2.183,0;4.1302,4.5377,0;2.866,-1.0179,0;

Duplicates CHEMBL102222_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102222_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102222_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102222_p0.sdf

Formula	C₂₅H₃₀N₂O₆S
MW	486.58
InChIKey	PBLFIWYLJNNORA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	4.9123
PSA	125.5
MR	131.926
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.57328
PM7_Total_Energy_ev	-5795.31442
PM7_Electronic_Energy_ev	-51722.79131
PM7_Dipole_Debye	6.894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	487.04
PM7_COSMO_Volue_cubic_ang	574.03
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	8.05
PM7_Global_Hardness_ev	4.025
PM7_Global_Softness_ev	0.2484472049689441
PM7_Chemical_Potential_ev	-4.628
PM7_Electronigativity_ev	4.628
PM7_Back_Donation_Energy_ev	-1.00625
PM7_Electrophilicity_ev	2.6606688198757764
OPENEYE_Name	~{N}-[5-[(1~{R})-2-[1,1-bis(4-methoxyphenyl)ethylamino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide
SMILES	c1cc(ccc1C(c2ccc(cc2)OC)(C)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O)OC
Canonical_SMILES	COc1ccc(cc1)C(c1ccc(cc1)OC)(NC[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
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/t24-/m0/s1
AuxInfo	1/0/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)/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;2.3725,2.3622,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;2.8751,3.2327,0;3.875,1.4947,0;;0,-3.5,0;2.875,1.4976,0;4.3776,2.3652,0;0,2.0104,0;0,-5.5104,0;3.8802,3.2387,0;-1,-1.75,0;-.866,3.5104,0;.866,-7.0104,0;7.1327,4.0892,0;1.5,-.884,0;2,-.0179,0;0,-1.75,0;6.1276,2.3601,0;1,-1.75,0;7.4947,2.7221,0;5.7656,3.7272,0;4.3802,4.1047,0;2.866,-.5179,0;0,3.0104,0;0,-6.5104,0;6.6302,3.2246,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;1.8725,2.3615,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;2.6238,3.665,0;4.1244,1.0613,0;-1,-1.25,0;-1.5,-1.75,0;-1,-2.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,-7.4434,0;1.116,-6.5774,0;1.299,-7.2604,0;6.7005,4.3404,0;7.565,3.8379,0;7.384,4.5214,0;1.067,-.634,0;1.933,-1.134,0;1.567,.2321,0;6.3763,1.9263,0;1.25,-2.183,0;4.1302,4.5377,0;2.866,-1.0179,0;
Duplicates	CHEMBL102222_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102222_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102222_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102222_p0.sdf