CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103743_s0_p0 (3854)

Formula C₂₄H₂₈N₂O₄S

MW 440.56

InChIKey SAOLMWVZETVVJP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 4.7854

PSA 107.04

MR 123.866

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.29519

PM7_Total_Energy_ev -5055.62543

PM7_Electronic_Energy_ev -45221.45825

PM7_Dipole_Debye 5.39716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev -0.342

PM7_COSMO_Area_square_ang 425.83

PM7_COSMO_Volue_cubic_ang 548.42

PM7_Electron_Affinity_ev 0.342

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 8.728

PM7_Global_Hardness_ev 4.364

PM7_Global_Softness_ev 0.229147571035747

PM7_Chemical_Potential_ev -4.706

PM7_Electronigativity_ev 4.706

PM7_Back_Donation_Energy_ev -1.091

PM7_Electrophilicity_ev 2.5374010082493124

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

SMILES c1ccc(cc1)CC(Cc2ccccc2)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O

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

InChI 1/C24H28N2O4S/c1-31(29,30)26-22-16-20(12-13-23(22)27)24(28)17-25-21(14-18-8-4-2-5-9-18)15-19-10-6-3-7-11-19/h2-13,16,21,24-28H,14-15,17H2,1H3

InChI_3D 1S/C24H28N2O4S/c1-31(29,30)26-22-16-20(12-13-23(22)27)24(28)17-25-21(14-18-8-4-2-5-9-18)15-19-10-6-3-7-11-19/h2-13,16,21,24-28H,14-15,17H2,1H3/t24-/m1/s1

AuxInfo 1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,12,20,21,13,22,14,15,16,24,17,18,23,26,25,29,30,27,28,31/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)(18,19)(29,30)/CRV:31.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s13;s12d17;;s14;s15;;s16s22;s20s21;s17;s22s24;;;s18;s23;s19s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s30;/rC:;-3.7604,5.0104,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.1429,0;-3.2629,5.8779,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.1429,0;-2.2577,5.8779,0;4.3801,5.37,0;5.2507,4.8674,0;3.5126,3.8674,0;0,2.0104,0;-1.75,5.0104,0;3.5155,4.8675,0;4.3832,3.3648,0;5.2566,3.8623,0;6.1071,.6097,0;0,3.0104,0;0,5.0104,0;1.5,4.8764,0;2,5.7425,0;0,4.0104,0;4.378,1.6148,0;1,4.0104,0;4.74,.2477,0;5.7451,1.9768,0;6.1226,3.3623,0;2.5,6.6085,0;5.2426,1.1123,0;0,-.5,0;-4.2604,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,3.7102,0;-3.5135,6.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,3.7092,0;-2.009,6.3116,0;4.3794,5.87,0;5.6829,5.1187,0;3.0793,3.6181,0;6.3584,1.042,0;5.8558,.1775,0;6.5394,.3585,0;.5,3.0104,0;-.5,3.0104,0;.5,5.0104,0;0,5.5104,0;1.067,5.1264,0;1.933,4.6264,0;1.567,5.9925,0;-.5,4.0104,0;3.9443,1.3661,0;1.25,3.5774,0;6.5556,3.6123,0;2.25,7.0415,0;

Duplicates CHEMBL103743_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103743_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103743_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103743_s0_p0.sdf

Formula	C₂₄H₂₈N₂O₄S
MW	440.56
InChIKey	SAOLMWVZETVVJP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	4.7854
PSA	107.04
MR	123.866
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.29519
PM7_Total_Energy_ev	-5055.62543
PM7_Electronic_Energy_ev	-45221.45825
PM7_Dipole_Debye	5.39716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	-0.342
PM7_COSMO_Area_square_ang	425.83
PM7_COSMO_Volue_cubic_ang	548.42
PM7_Electron_Affinity_ev	0.342
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	8.728
PM7_Global_Hardness_ev	4.364
PM7_Global_Softness_ev	0.229147571035747
PM7_Chemical_Potential_ev	-4.706
PM7_Electronigativity_ev	4.706
PM7_Back_Donation_Energy_ev	-1.091
PM7_Electrophilicity_ev	2.5374010082493124
OPENEYE_Name	~{N}-[5-[(1~{S})-2-[(1-benzyl-2-phenyl-ethyl)amino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CC(Cc2ccccc2)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)CNC(Cc1ccccc1)Cc1ccccc1
InChI	1/C24H28N2O4S/c1-31(29,30)26-22-16-20(12-13-23(22)27)24(28)17-25-21(14-18-8-4-2-5-9-18)15-19-10-6-3-7-11-19/h2-13,16,21,24-28H,14-15,17H2,1H3
InChI_3D	1S/C24H28N2O4S/c1-31(29,30)26-22-16-20(12-13-23(22)27)24(28)17-25-21(14-18-8-4-2-5-9-18)15-19-10-6-3-7-11-19/h2-13,16,21,24-28H,14-15,17H2,1H3/t24-/m1/s1
AuxInfo	1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,12,20,21,13,22,14,15,16,24,17,18,23,26,25,29,30,27,28,31/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)(18,19)(29,30)/CRV:31.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s13;s12d17;;s14;s15;;s16s22;s20s21;s17;s22s24;;;s18;s23;s19s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s30;/rC:;-3.7604,5.0104,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.1429,0;-3.2629,5.8779,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.1429,0;-2.2577,5.8779,0;4.3801,5.37,0;5.2507,4.8674,0;3.5126,3.8674,0;0,2.0104,0;-1.75,5.0104,0;3.5155,4.8675,0;4.3832,3.3648,0;5.2566,3.8623,0;6.1071,.6097,0;0,3.0104,0;0,5.0104,0;1.5,4.8764,0;2,5.7425,0;0,4.0104,0;4.378,1.6148,0;1,4.0104,0;4.74,.2477,0;5.7451,1.9768,0;6.1226,3.3623,0;2.5,6.6085,0;5.2426,1.1123,0;0,-.5,0;-4.2604,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,3.7102,0;-3.5135,6.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,3.7092,0;-2.009,6.3116,0;4.3794,5.87,0;5.6829,5.1187,0;3.0793,3.6181,0;6.3584,1.042,0;5.8558,.1775,0;6.5394,.3585,0;.5,3.0104,0;-.5,3.0104,0;.5,5.0104,0;0,5.5104,0;1.067,5.1264,0;1.933,4.6264,0;1.567,5.9925,0;-.5,4.0104,0;3.9443,1.3661,0;1.25,3.5774,0;6.5556,3.6123,0;2.25,7.0415,0;
Duplicates	CHEMBL103743_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103743_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103743_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103743_s0_p0.sdf