CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103784_s0_p0 (3895)

Formula C₂₄H₂₈N₂O₅S

MW 456.56

InChIKey HISLBQUHLBEWBG-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 -135.86796

PM7_Total_Energy_ev -5350.5661

PM7_Electronic_Energy_ev -46469.11678

PM7_Dipole_Debye 3.16342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -0.354

PM7_COSMO_Area_square_ang 457.35

PM7_COSMO_Volue_cubic_ang 553.19

PM7_Electron_Affinity_ev 0.354

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 8.625

PM7_Global_Hardness_ev 4.3125

PM7_Global_Softness_ev 0.2318840579710145

PM7_Chemical_Potential_ev -4.6665

PM7_Electronigativity_ev 4.6665

PM7_Back_Donation_Energy_ev -1.078125

PM7_Electrophilicity_ev 2.5247793913043477

OPENEYE_Name ~{N}-[2-hydroxy-5-[(1~{S})-1-hydroxy-2-[[(1~{R})-1-(3-methoxyphenyl)-2-phenyl-ethyl]amino]ethyl]phenyl]methanesulfonamide

SMILES c1ccc(cc1)CC(c2cccc(c2)OC)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES COc1cccc(c1)[C@@H](Cc1ccccc1)NC[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

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

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

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,7,9,8,10,21,12,11,22,13,15,14,17,23,16,18,24,26,25,29,30,27,28,31,32/E:(4,5)(7,8)(29,30)/CRV:32.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d8;;;d5s6;s8d11;s7d12;s11;d9s12;s10d16;;;s13;;s15s21;s14s22;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;-4.2513,2.1407,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2513,2.1451,0;2.4627,5.0079,0;-4.7552,3.0105,0;3.3332,5.5105,0;1.5952,6.5104,0;-3.2539,3.8802,0;0,2.0104,0;1.5981,5.5104,0;-2.75,3.0104,0;2.4657,7.013,0;-4.259,3.8847,0;3.3391,6.5156,0;-4.2615,5.6167,0;2.0905,10.128,0;0,3.0104,0;-.134,4.5104,0;-1,3.0104,0;.7321,5.0104,0;2.4605,8.763,0;-1,4.0104,0;1.0956,8.393,0;.7255,9.7579,0;4.2052,7.0156,0;.232,5.8764,0;-4.7603,4.75,0;1.593,9.2605,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5,1.707,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0006,1.7124,0;2.4619,4.5079,0;-5.2552,3.0083,0;3.7655,5.2592,0;1.1618,6.7598,0;-3.0032,4.3128,0;-3.8281,5.3673,0;-4.6949,5.8661,0;-4.0121,6.0501,0;1.6567,10.3767,0;2.5242,9.8792,0;2.3392,10.5617,0;0,3.5104,0;.5,3.0104,0;.116,4.0774,0;-.384,4.9434,0;-1,2.5104,0;.9821,4.5774,0;2.8928,9.0143,0;-1.433,4.2604,0;4.6382,6.7656,0;-.268,5.8764,0;

Duplicates CHEMBL103784_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103784_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103784_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103784_s0_p0.sdf

Formula	C₂₄H₂₈N₂O₅S
MW	456.56
InChIKey	HISLBQUHLBEWBG-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	-135.86796
PM7_Total_Energy_ev	-5350.5661
PM7_Electronic_Energy_ev	-46469.11678
PM7_Dipole_Debye	3.16342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-0.354
PM7_COSMO_Area_square_ang	457.35
PM7_COSMO_Volue_cubic_ang	553.19
PM7_Electron_Affinity_ev	0.354
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	8.625
PM7_Global_Hardness_ev	4.3125
PM7_Global_Softness_ev	0.2318840579710145
PM7_Chemical_Potential_ev	-4.6665
PM7_Electronigativity_ev	4.6665
PM7_Back_Donation_Energy_ev	-1.078125
PM7_Electrophilicity_ev	2.5247793913043477
OPENEYE_Name	~{N}-[2-hydroxy-5-[(1~{S})-1-hydroxy-2-[[(1~{R})-1-(3-methoxyphenyl)-2-phenyl-ethyl]amino]ethyl]phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CC(c2cccc(c2)OC)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	COc1cccc(c1)[C@@H](Cc1ccccc1)NC[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C24H28N2O5S/c1-31-20-10-6-9-18(14-20)21(13-17-7-4-3-5-8-17)25-16-24(28)19-11-12-23(27)22(15-19)26-32(2,29)30/h3-12,14-15,21,24-28H,13,16H2,1-2H3
InChI_3D	1S/C24H28N2O5S/c1-31-20-10-6-9-18(14-20)21(13-17-7-4-3-5-8-17)25-16-24(28)19-11-12-23(27)22(15-19)26-32(2,29)30/h3-12,14-15,21,24-28H,13,16H2,1-2H3/t21-,24-/m1/s1
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,7,9,8,10,21,12,11,22,13,15,14,17,23,16,18,24,26,25,29,30,27,28,31,32/E:(4,5)(7,8)(29,30)/CRV:32.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d8;;;d5s6;s8d11;s7d12;s11;d9s12;s10d16;;;s13;;s15s21;s14s22;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;-4.2513,2.1407,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2513,2.1451,0;2.4627,5.0079,0;-4.7552,3.0105,0;3.3332,5.5105,0;1.5952,6.5104,0;-3.2539,3.8802,0;0,2.0104,0;1.5981,5.5104,0;-2.75,3.0104,0;2.4657,7.013,0;-4.259,3.8847,0;3.3391,6.5156,0;-4.2615,5.6167,0;2.0905,10.128,0;0,3.0104,0;-.134,4.5104,0;-1,3.0104,0;.7321,5.0104,0;2.4605,8.763,0;-1,4.0104,0;1.0956,8.393,0;.7255,9.7579,0;4.2052,7.0156,0;.232,5.8764,0;-4.7603,4.75,0;1.593,9.2605,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5,1.707,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0006,1.7124,0;2.4619,4.5079,0;-5.2552,3.0083,0;3.7655,5.2592,0;1.1618,6.7598,0;-3.0032,4.3128,0;-3.8281,5.3673,0;-4.6949,5.8661,0;-4.0121,6.0501,0;1.6567,10.3767,0;2.5242,9.8792,0;2.3392,10.5617,0;0,3.5104,0;.5,3.0104,0;.116,4.0774,0;-.384,4.9434,0;-1,2.5104,0;.9821,4.5774,0;2.8928,9.0143,0;-1.433,4.2604,0;4.6382,6.7656,0;-.268,5.8764,0;
Duplicates	CHEMBL103784_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103784_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103784_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103784_s0_p0.sdf