CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102580_p0 (2725)

Formula C₂₃H₂₇N₃O₅S

MW 457.54

InChIKey KZPQIMBGYMFIER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 12

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 1.94

logP 4.319

PSA 129.16

MR 123.346

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.63101

PM7_Total_Energy_ev -5400.34903

PM7_Electronic_Energy_ev -49950.57937

PM7_Dipole_Debye 6.29224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -0.275

PM7_COSMO_Area_square_ang 416.38

PM7_COSMO_Volue_cubic_ang 547.47

PM7_Electron_Affinity_ev 0.275

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 8.874

PM7_Global_Hardness_ev 4.437

PM7_Global_Softness_ev 0.225377507324769

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -1.10925

PM7_Electrophilicity_ev 2.502022086995718

OPENEYE_Name ~{N}-[2-hydroxy-5-[(1~{R})-1-hydroxy-2-[[(1~{R})-1-(6-methoxy-3-pyridyl)-2-phenyl-ethyl]amino]ethyl]phenyl]methanesulfonamide

SMILES c1ccc(cc1)CC(c2ccc(nc2)OC)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES COc1ccc(cn1)[C@@H](Cc1ccccc1)NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C23H27N3O5S/c1-31-23-11-9-18(14-25-23)19(12-16-6-4-3-5-7-16)24-15-22(28)17-8-10-21(27)20(13-17)26-32(2,29)30/h3-11,13-14,19,22,24,26-28H,12,15H2,1-2H3

InChI_3D 1S/C23H27N3O5S/c1-31-23-11-9-18(14-25-23)19(12-16-6-4-3-5-7-16)24-15-22(28)17-8-10-21(27)20(13-17)26-32(2,29)30/h3-11,13-14,19,22,24,26-28H,12,15H2,1-2H3/t19-,22+/m1/s1

AuxInfo 1/0/N:18,19,1,2,3,4,5,6,7,8,9,20,10,11,21,12,13,14,22,15,16,23,17,26,24,25,29,30,27,28,31,32/E:(4,5)(6,7)(29,30)/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7;;;d4s5;s6d10;s7d11;s10;s8d15;s9;;;s12;;s14s20;s13s21;s11d17;s15;s21s22;;;s16;s23;s17s18;s19s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s25;s26;s29;s30;/rC:-.6534,-4.1229,0;-1.1547,-3.2576,0;.3466,-4.1273,0;-.6508,-2.3878,0;.8505,-3.2575,0;5.1969,1.9912,0;;6.0682,2.4926,0;-.8675,.4975,0;6.0622,.4874,0;.8675,1.5027,0;.3543,-2.3833,0;5.1983,.9912,0;.8675,.4975,0;6.9335,.9888,0;6.9409,1.9939,0;-.8675,1.5027,0;-2.3886,3.3732,0;7.7885,-1.515,0;1.2315,-.8691,0;3.4648,-.0063,0;1.7328,-.0038,0;4.3316,.4925,0;0,2.0104,0;7.7973,.485,0;2.5981,-.505,0;8.7929,-.5194,0;6.7929,-.5106,0;7.8076,2.4926,0;3.8329,1.3592,0;-2.3856,2.3732,0;7.7929,-.515,0;-.904,-4.5556,0;-1.6547,-3.2576,0;.5954,-4.561,0;-.9014,-1.9552,0;1.3505,-3.2597,0;4.7639,2.2412,0;0,-.5,0;6.0674,2.9926,0;-1.3001,.2469,0;6.0608,-.0126,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;7.2885,-1.5128,0;8.2885,-1.5172,0;7.7863,-2.015,0;.7989,-.6184,0;1.6642,-1.1197,0;3.2155,.4271,0;3.7142,-.4396,0;1.9834,.4289,0;4.581,.0591,0;8.2314,.7331,0;2.5974,-1.005,0;7.8083,2.9926,0;3.3329,1.36,0;

Duplicates CHEMBL102580_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102580_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102580_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102580_p0.sdf

Formula	C₂₃H₂₇N₃O₅S
MW	457.54
InChIKey	KZPQIMBGYMFIER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	12
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	1.94
logP	4.319
PSA	129.16
MR	123.346
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.63101
PM7_Total_Energy_ev	-5400.34903
PM7_Electronic_Energy_ev	-49950.57937
PM7_Dipole_Debye	6.29224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-0.275
PM7_COSMO_Area_square_ang	416.38
PM7_COSMO_Volue_cubic_ang	547.47
PM7_Electron_Affinity_ev	0.275
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	8.874
PM7_Global_Hardness_ev	4.437
PM7_Global_Softness_ev	0.225377507324769
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-1.10925
PM7_Electrophilicity_ev	2.502022086995718
OPENEYE_Name	~{N}-[2-hydroxy-5-[(1~{R})-1-hydroxy-2-[[(1~{R})-1-(6-methoxy-3-pyridyl)-2-phenyl-ethyl]amino]ethyl]phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CC(c2ccc(nc2)OC)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	COc1ccc(cn1)[C@@H](Cc1ccccc1)NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C23H27N3O5S/c1-31-23-11-9-18(14-25-23)19(12-16-6-4-3-5-7-16)24-15-22(28)17-8-10-21(27)20(13-17)26-32(2,29)30/h3-11,13-14,19,22,24,26-28H,12,15H2,1-2H3
InChI_3D	1S/C23H27N3O5S/c1-31-23-11-9-18(14-25-23)19(12-16-6-4-3-5-7-16)24-15-22(28)17-8-10-21(27)20(13-17)26-32(2,29)30/h3-11,13-14,19,22,24,26-28H,12,15H2,1-2H3/t19-,22+/m1/s1
AuxInfo	1/0/N:18,19,1,2,3,4,5,6,7,8,9,20,10,11,21,12,13,14,22,15,16,23,17,26,24,25,29,30,27,28,31,32/E:(4,5)(6,7)(29,30)/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7;;;d4s5;s6d10;s7d11;s10;s8d15;s9;;;s12;;s14s20;s13s21;s11d17;s15;s21s22;;;s16;s23;s17s18;s19s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s25;s26;s29;s30;/rC:-.6534,-4.1229,0;-1.1547,-3.2576,0;.3466,-4.1273,0;-.6508,-2.3878,0;.8505,-3.2575,0;5.1969,1.9912,0;;6.0682,2.4926,0;-.8675,.4975,0;6.0622,.4874,0;.8675,1.5027,0;.3543,-2.3833,0;5.1983,.9912,0;.8675,.4975,0;6.9335,.9888,0;6.9409,1.9939,0;-.8675,1.5027,0;-2.3886,3.3732,0;7.7885,-1.515,0;1.2315,-.8691,0;3.4648,-.0063,0;1.7328,-.0038,0;4.3316,.4925,0;0,2.0104,0;7.7973,.485,0;2.5981,-.505,0;8.7929,-.5194,0;6.7929,-.5106,0;7.8076,2.4926,0;3.8329,1.3592,0;-2.3856,2.3732,0;7.7929,-.515,0;-.904,-4.5556,0;-1.6547,-3.2576,0;.5954,-4.561,0;-.9014,-1.9552,0;1.3505,-3.2597,0;4.7639,2.2412,0;0,-.5,0;6.0674,2.9926,0;-1.3001,.2469,0;6.0608,-.0126,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;7.2885,-1.5128,0;8.2885,-1.5172,0;7.7863,-2.015,0;.7989,-.6184,0;1.6642,-1.1197,0;3.2155,.4271,0;3.7142,-.4396,0;1.9834,.4289,0;4.581,.0591,0;8.2314,.7331,0;2.5974,-1.005,0;7.8083,2.9926,0;3.3329,1.36,0;
Duplicates	CHEMBL102580_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102580_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102580_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102580_p0.sdf