CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102928_s0_p0 (3038)

Formula C₂₄H₂₈N₂O₅S

MW 456.56

InChIKey VSZCPPJUXDZYLB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 4.924

PSA 116.27

MR 125.551

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.33365

PM7_Total_Energy_ev -5350.56975

PM7_Electronic_Energy_ev -46086.47724

PM7_Dipole_Debye 5.53267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 462.01

PM7_COSMO_Volue_cubic_ang 552.69

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 8.614

PM7_Global_Hardness_ev 4.307

PM7_Global_Softness_ev 0.23218017181332715

PM7_Chemical_Potential_ev -4.65

PM7_Electronigativity_ev 4.65

PM7_Back_Donation_Energy_ev -1.07675

PM7_Electrophilicity_ev 2.510157882516833

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

SMILES c1ccc(cc1)CC(c2ccc(cc2)OC)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES COc1ccc(cc1)[C@@H](Cc1ccccc1)NC[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C24H28N2O5S/c1-31-20-11-8-18(9-12-20)21(14-17-6-4-3-5-7-17)25-16-24(28)19-10-13-23(27)22(15-19)26-32(2,29)30/h3-13,15,21,24-28H,14,16H2,1-2H3

InChI_3D 1S/C24H28N2O5S/c1-31-20-11-8-18(9-12-20)21(14-17-6-4-3-5-7-17)25-16-24(28)19-10-13-23(27)22(15-19)26-32(2,29)30/h3-13,15,21,24-28H,14,16H2,1-2H3/t21-,24-/m1/s1

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,7,8,9,10,11,21,12,22,13,14,15,17,23,16,18,24,26,25,29,30,27,28,31,32/E:(4,5)(6,7)(8,9)(11,12)(29,30)/CRV:32.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;d4s5;s6d7;s8d12;s12;s9d10;s11d16;;;s13;;s14s21;s15s22;s16;s22s23;;;s18;s24;s17s19;s20s25d27d28;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;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2475,4.8779,0;2.2475,3.1429,0;-1.9975,7.4731,0;3.2527,4.8779,0;3.2527,3.1429,0;-2.5001,8.3436,0;-3.5,6.6056,0;0,2.0104,0;1.75,4.0104,0;-2.5,6.6085,0;-4.0026,7.4761,0;3.7604,4.0104,0;-3.5052,8.3495,0;5.2604,4.8764,0;-6.7475,5.7359,0;0,3.0104,0;-1.5,4.8764,0;0,4.0104,0;-2,5.7425,0;-5.7526,7.4709,0;-1,4.0104,0;-7.1176,7.1009,0;-5.3826,6.106,0;-4.0052,9.2156,0;-2.866,5.2425,0;4.7604,4.0104,0;-6.2501,6.6034,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9969,5.3105,0;1.9969,2.7103,0;-1.4975,7.4723,0;3.5014,5.3116,0;3.5014,2.7092,0;-2.2488,8.7759,0;-3.7494,6.1722,0;4.8274,5.1264,0;5.6934,4.6264,0;5.5104,5.3094,0;-6.3138,5.4872,0;-7.1813,5.9847,0;-6.9962,5.3022,0;.5,3.0104,0;-.5,3.0104,0;-1.067,5.1264,0;-1.933,4.6264,0;0,4.5104,0;-1.567,5.9925,0;-6.0039,7.9032,0;-1.25,3.5774,0;-3.7552,9.6486,0;-2.866,4.7425,0;

Duplicates CHEMBL102928_s0_p0;CHEMBL116715_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102928_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102928_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102928_s0_p0.sdf

Formula	C₂₄H₂₈N₂O₅S
MW	456.56
InChIKey	VSZCPPJUXDZYLB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	4.924
PSA	116.27
MR	125.551
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.33365
PM7_Total_Energy_ev	-5350.56975
PM7_Electronic_Energy_ev	-46086.47724
PM7_Dipole_Debye	5.53267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	462.01
PM7_COSMO_Volue_cubic_ang	552.69
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	8.614
PM7_Global_Hardness_ev	4.307
PM7_Global_Softness_ev	0.23218017181332715
PM7_Chemical_Potential_ev	-4.65
PM7_Electronigativity_ev	4.65
PM7_Back_Donation_Energy_ev	-1.07675
PM7_Electrophilicity_ev	2.510157882516833
OPENEYE_Name	~{N}-[2-hydroxy-5-[(1~{S})-1-hydroxy-2-[[(1~{R})-1-(4-methoxyphenyl)-2-phenyl-ethyl]amino]ethyl]phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CC(c2ccc(cc2)OC)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	COc1ccc(cc1)[C@@H](Cc1ccccc1)NC[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C24H28N2O5S/c1-31-20-11-8-18(9-12-20)21(14-17-6-4-3-5-7-17)25-16-24(28)19-10-13-23(27)22(15-19)26-32(2,29)30/h3-13,15,21,24-28H,14,16H2,1-2H3
InChI_3D	1S/C24H28N2O5S/c1-31-20-11-8-18(9-12-20)21(14-17-6-4-3-5-7-17)25-16-24(28)19-10-13-23(27)22(15-19)26-32(2,29)30/h3-13,15,21,24-28H,14,16H2,1-2H3/t21-,24-/m1/s1
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,7,8,9,10,11,21,12,22,13,14,15,17,23,16,18,24,26,25,29,30,27,28,31,32/E:(4,5)(6,7)(8,9)(11,12)(29,30)/CRV:32.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;d4s5;s6d7;s8d12;s12;s9d10;s11d16;;;s13;;s14s21;s15s22;s16;s22s23;;;s18;s24;s17s19;s20s25d27d28;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;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2475,4.8779,0;2.2475,3.1429,0;-1.9975,7.4731,0;3.2527,4.8779,0;3.2527,3.1429,0;-2.5001,8.3436,0;-3.5,6.6056,0;0,2.0104,0;1.75,4.0104,0;-2.5,6.6085,0;-4.0026,7.4761,0;3.7604,4.0104,0;-3.5052,8.3495,0;5.2604,4.8764,0;-6.7475,5.7359,0;0,3.0104,0;-1.5,4.8764,0;0,4.0104,0;-2,5.7425,0;-5.7526,7.4709,0;-1,4.0104,0;-7.1176,7.1009,0;-5.3826,6.106,0;-4.0052,9.2156,0;-2.866,5.2425,0;4.7604,4.0104,0;-6.2501,6.6034,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9969,5.3105,0;1.9969,2.7103,0;-1.4975,7.4723,0;3.5014,5.3116,0;3.5014,2.7092,0;-2.2488,8.7759,0;-3.7494,6.1722,0;4.8274,5.1264,0;5.6934,4.6264,0;5.5104,5.3094,0;-6.3138,5.4872,0;-7.1813,5.9847,0;-6.9962,5.3022,0;.5,3.0104,0;-.5,3.0104,0;-1.067,5.1264,0;-1.933,4.6264,0;0,4.5104,0;-1.567,5.9925,0;-6.0039,7.9032,0;-1.25,3.5774,0;-3.7552,9.6486,0;-2.866,4.7425,0;
Duplicates	CHEMBL102928_s0_p0;CHEMBL116715_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102928_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102928_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102928_s0_p0.sdf