CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105004_p0 (5207)

Formula C₂₅H₂₈N₂O₆S

MW 484.57

InChIKey LSHFXHJUWNRXDE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 4.702

PSA 133.34

MR 130.339

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.6431

PM7_Total_Energy_ev -5768.95443

PM7_Electronic_Energy_ev -54044.80514

PM7_Dipole_Debye 7.71729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 443.77

PM7_COSMO_Volue_cubic_ang 578.12

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -4.8475

PM7_Electronigativity_ev 4.8475

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 2.662088620142744

OPENEYE_Name methyl 4-[(1~{R})-1-[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenyl-ethyl]benzoate

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

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

InChI 1/C25H28N2O6S/c1-33-25(30)19-10-8-18(9-11-19)21(14-17-6-4-3-5-7-17)26-16-24(29)20-12-13-23(28)22(15-20)27-34(2,31)32/h3-13,15,21,24,26-29H,14,16H2,1-2H3

InChI_3D 1S/C25H28N2O6S/c1-33-25(30)19-10-8-18(9-11-19)21(14-17-6-4-3-5-7-17)26-16-24(29)20-12-13-23(28)22(15-20)27-34(2,31)32/h3-13,15,21,24,26-29H,14,16H2,1-2H3/t21-,24+/m1/s1

AuxInfo 1/0/N:20,21,1,2,3,6,7,8,9,4,5,10,11,22,12,23,14,15,13,16,24,17,18,25,19,27,26,31,32,28,29,30,33,34/E:(4,5)(6,7)(8,9)(10,11)(31,32)/CRV:34.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;;s4d5;d6s7;s8d9;s10d12;s12;s11d17;s13;;;s14;;s15s22;s16s23;s17;s23s24;d19;;;s18;s25;s19s20;s21s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2629,4.8779,0;3.2629,3.1429,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,4.8779,0;2.2577,3.1429,0;-1.9975,7.4731,0;-2.5001,8.3436,0;-3.5,6.6056,0;3.7604,4.0104,0;0,2.0104,0;1.75,4.0104,0;-2.5,6.6085,0;-4.0026,7.4761,0;-3.5052,8.3495,0;5.5104,4.0104,0;5.5104,2.2784,0;-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;6.0104,4.8764,0;-7.1176,7.1009,0;-5.3826,6.106,0;-4.0052,9.2156,0;-2.866,5.2425,0;6.0104,3.1444,0;-6.2501,6.6034,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,5.3106,0;3.5135,2.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,5.3116,0;2.009,2.7092,0;-1.4975,7.4723,0;-2.2488,8.7759,0;-3.7494,6.1722,0;5.9434,2.0284,0;5.0774,2.5284,0;5.2604,1.8453,0;-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 CHEMBL105004_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105004_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105004_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105004_p0.sdf

Formula	C₂₅H₂₈N₂O₆S
MW	484.57
InChIKey	LSHFXHJUWNRXDE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	4.702
PSA	133.34
MR	130.339
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.6431
PM7_Total_Energy_ev	-5768.95443
PM7_Electronic_Energy_ev	-54044.80514
PM7_Dipole_Debye	7.71729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	443.77
PM7_COSMO_Volue_cubic_ang	578.12
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-4.8475
PM7_Electronigativity_ev	4.8475
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	2.662088620142744
OPENEYE_Name	methyl 4-[(1~{R})-1-[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenyl-ethyl]benzoate
SMILES	c1ccc(cc1)CC(c2ccc(cc2)C(=O)OC)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	COC(=O)c1ccc(cc1)[C@@H](Cc1ccccc1)NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C25H28N2O6S/c1-33-25(30)19-10-8-18(9-11-19)21(14-17-6-4-3-5-7-17)26-16-24(29)20-12-13-23(28)22(15-20)27-34(2,31)32/h3-13,15,21,24,26-29H,14,16H2,1-2H3
InChI_3D	1S/C25H28N2O6S/c1-33-25(30)19-10-8-18(9-11-19)21(14-17-6-4-3-5-7-17)26-16-24(29)20-12-13-23(28)22(15-20)27-34(2,31)32/h3-13,15,21,24,26-29H,14,16H2,1-2H3/t21-,24+/m1/s1
AuxInfo	1/0/N:20,21,1,2,3,6,7,8,9,4,5,10,11,22,12,23,14,15,13,16,24,17,18,25,19,27,26,31,32,28,29,30,33,34/E:(4,5)(6,7)(8,9)(10,11)(31,32)/CRV:34.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;;s4d5;d6s7;s8d9;s10d12;s12;s11d17;s13;;;s14;;s15s22;s16s23;s17;s23s24;d19;;;s18;s25;s19s20;s21s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2629,4.8779,0;3.2629,3.1429,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,4.8779,0;2.2577,3.1429,0;-1.9975,7.4731,0;-2.5001,8.3436,0;-3.5,6.6056,0;3.7604,4.0104,0;0,2.0104,0;1.75,4.0104,0;-2.5,6.6085,0;-4.0026,7.4761,0;-3.5052,8.3495,0;5.5104,4.0104,0;5.5104,2.2784,0;-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;6.0104,4.8764,0;-7.1176,7.1009,0;-5.3826,6.106,0;-4.0052,9.2156,0;-2.866,5.2425,0;6.0104,3.1444,0;-6.2501,6.6034,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,5.3106,0;3.5135,2.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,5.3116,0;2.009,2.7092,0;-1.4975,7.4723,0;-2.2488,8.7759,0;-3.7494,6.1722,0;5.9434,2.0284,0;5.0774,2.5284,0;5.2604,1.8453,0;-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	CHEMBL105004_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105004_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105004_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105004_p0.sdf