CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102836_p0 (2946)

Formula C₂₄H₂₈N₂O₆S

MW 472.56

InChIKey NKXLKYUWDGYVFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

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 2.18

logP 4.7382

PSA 125.5

MR 127.236

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.60016

PM7_Total_Energy_ev -5645.41453

PM7_Electronic_Energy_ev -51466.51514

PM7_Dipole_Debye 7.88666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -0.467

PM7_COSMO_Area_square_ang 444.49

PM7_COSMO_Volue_cubic_ang 560.2

PM7_Electron_Affinity_ev 0.467

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -4.534

PM7_Electronigativity_ev 4.534

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 2.5273120236046225

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

SMILES c1cc(ccc1C(c2ccc(cc2)OC)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

InChI 1/C24H28N2O6S/c1-31-19-9-4-16(5-10-19)24(17-6-11-20(32-2)12-7-17)25-15-23(28)18-8-13-22(27)21(14-18)26-33(3,29)30/h4-14,23-28H,15H2,1-3H3

InChI_3D 1S/C24H28N2O6S/c1-31-19-9-4-16(5-10-19)24(17-6-11-20(32-2)12-7-17)25-15-23(28)18-8-13-22(27)21(14-18)26-33(3,29)30/h4-14,23-28H,15H2,1-3H3/t23-/m0/s1

AuxInfo 1/0/N:19,20,21,1,2,3,4,5,6,7,8,9,10,11,22,12,13,14,16,17,15,18,24,23,26,25,29,30,27,28,31,32,33/E:(1,2)(4,5,6,7)(9,10,11,12)(16,17)(19,20)(29,30)(31,32)/CRV:33.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5d11;s11;s6d7;s8d9;s10d15;;;;;s12s13;s14s22;s15;s22s23;;;s18;s24;s16s19;s17s20;s21s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;s26;s29;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-2.2475,-2.6175,0;-2.2475,-.8825,0;3.4627,-3.7475,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2527,-2.6175,0;-3.2527,-.8825,0;4.3332,-4.2501,0;2.5952,-5.25,0;;-1.75,-1.75,0;2.5981,-4.25,0;3.4657,-5.7526,0;0,2.0104,0;-3.7604,-1.75,0;4.3391,-5.2552,0;-.866,3.5104,0;-5.2604,-2.616,0;5.1896,-8.5077,0;.866,-3.25,0;0,-1.75,0;1.7321,-3.75,0;3.4605,-7.5026,0;0,-2.75,0;3.8225,-8.8697,0;4.8276,-7.1406,0;5.2052,-5.7552,0;1.2321,-4.616,0;0,3.0104,0;-4.7604,-1.75,0;4.3251,-8.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9969,-3.0501,0;-1.9969,-.4499,0;3.4619,-3.2475,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5014,-3.0512,0;-3.5014,-.4488,0;4.7655,-3.9988,0;2.1618,-5.4994,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-5.6934,-2.366,0;-4.8274,-2.866,0;-5.5104,-3.049,0;5.4409,-8.0755,0;4.9384,-8.94,0;5.6219,-8.759,0;1.116,-2.817,0;.616,-3.683,0;.5,-1.75,0;1.9821,-3.317,0;3.0268,-7.7513,0;-.433,-3,0;5.6382,-5.5052,0;.7321,-4.616,0;

Duplicates CHEMBL102836_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102836_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102836_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102836_p0.sdf

Formula	C₂₄H₂₈N₂O₆S
MW	472.56
InChIKey	NKXLKYUWDGYVFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
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	2.18
logP	4.7382
PSA	125.5
MR	127.236
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.60016
PM7_Total_Energy_ev	-5645.41453
PM7_Electronic_Energy_ev	-51466.51514
PM7_Dipole_Debye	7.88666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-0.467
PM7_COSMO_Area_square_ang	444.49
PM7_COSMO_Volue_cubic_ang	560.2
PM7_Electron_Affinity_ev	0.467
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-4.534
PM7_Electronigativity_ev	4.534
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	2.5273120236046225
OPENEYE_Name	~{N}-[5-[(1~{R})-2-[bis(4-methoxyphenyl)methylamino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide
SMILES	c1cc(ccc1C(c2ccc(cc2)OC)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
InChI	1/C24H28N2O6S/c1-31-19-9-4-16(5-10-19)24(17-6-11-20(32-2)12-7-17)25-15-23(28)18-8-13-22(27)21(14-18)26-33(3,29)30/h4-14,23-28H,15H2,1-3H3
InChI_3D	1S/C24H28N2O6S/c1-31-19-9-4-16(5-10-19)24(17-6-11-20(32-2)12-7-17)25-15-23(28)18-8-13-22(27)21(14-18)26-33(3,29)30/h4-14,23-28H,15H2,1-3H3/t23-/m0/s1
AuxInfo	1/0/N:19,20,21,1,2,3,4,5,6,7,8,9,10,11,22,12,13,14,16,17,15,18,24,23,26,25,29,30,27,28,31,32,33/E:(1,2)(4,5,6,7)(9,10,11,12)(16,17)(19,20)(29,30)(31,32)/CRV:33.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5d11;s11;s6d7;s8d9;s10d15;;;;;s12s13;s14s22;s15;s22s23;;;s18;s24;s16s19;s17s20;s21s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;s26;s29;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-2.2475,-2.6175,0;-2.2475,-.8825,0;3.4627,-3.7475,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2527,-2.6175,0;-3.2527,-.8825,0;4.3332,-4.2501,0;2.5952,-5.25,0;;-1.75,-1.75,0;2.5981,-4.25,0;3.4657,-5.7526,0;0,2.0104,0;-3.7604,-1.75,0;4.3391,-5.2552,0;-.866,3.5104,0;-5.2604,-2.616,0;5.1896,-8.5077,0;.866,-3.25,0;0,-1.75,0;1.7321,-3.75,0;3.4605,-7.5026,0;0,-2.75,0;3.8225,-8.8697,0;4.8276,-7.1406,0;5.2052,-5.7552,0;1.2321,-4.616,0;0,3.0104,0;-4.7604,-1.75,0;4.3251,-8.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9969,-3.0501,0;-1.9969,-.4499,0;3.4619,-3.2475,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5014,-3.0512,0;-3.5014,-.4488,0;4.7655,-3.9988,0;2.1618,-5.4994,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-5.6934,-2.366,0;-4.8274,-2.866,0;-5.5104,-3.049,0;5.4409,-8.0755,0;4.9384,-8.94,0;5.6219,-8.759,0;1.116,-2.817,0;.616,-3.683,0;.5,-1.75,0;1.9821,-3.317,0;3.0268,-7.7513,0;-.433,-3,0;5.6382,-5.5052,0;.7321,-4.616,0;
Duplicates	CHEMBL102836_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102836_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102836_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102836_p0.sdf