CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102580_p7 (2726)

Formula C₂₃H₂₈N₃O₅S

MW 458.55

InChIKey KZPQIMBGYMFIER-RJJLARBFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 2.9019

PSA 133.74

MR 124.604

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.97569

PM7_Total_Energy_ev -5407.66843

PM7_Electronic_Energy_ev -50140.50069

PM7_Dipole_Debye 10.99091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.956

PM7_LUMO_Energy_ev -3.655

PM7_COSMO_Area_square_ang 420.02

PM7_COSMO_Volue_cubic_ang 552.37

PM7_Electron_Affinity_ev 3.655

PM7_Ionization_Energy_ev 11.956

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -7.8055

PM7_Electronigativity_ev 7.8055

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 7.339577189495242

OPENEYE_Name [(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]-[(1~{R})-1-(6-methoxy-3-pyridyl)-2-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)CC(c2ccc(nc2)OC)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES COc1ccc(cn1)[C@@H](Cc1ccccc1)[NH2+]C[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/p+1/fC23H28N3O5S/h24H/q+1

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/p+1/t19-,22+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:32.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:5.203,-2.014,0;5.2073,-1.014,0;4.3377,-2.5153,0;4.3375,-.5101,0;3.4679,-2.0114,0;3.2366,4.3228,0;;3.7404,5.1926,0;-.8675,.4975,0;4.7378,3.4531,0;.8675,1.5027,0;3.4634,-1.0063,0;3.7378,3.4574,0;.8675,.4975,0;5.2417,4.3229,0;4.7455,5.197,0;-.8675,1.5027,0;-2.3886,3.3732,0;7.9993,6.0428,0;2.5981,-.505,0;2.7353,1.7268,0;1.7328,-.0038,0;3.2366,2.5921,0;0,2.0104,0;6.9917,4.3152,0;2.2341,.8615,0;8.3593,4.6752,0;6.6317,5.6828,0;5.2468,6.0623,0;2.3713,3.0934,0;-2.3856,2.3732,0;7.4955,5.179,0;5.6356,-2.2646,0;5.6411,-.7652,0;4.3377,-3.0153,0;4.3398,-.0101,0;3.0352,-2.2621,0;2.7366,4.3228,0;0,-.5,0;3.4898,5.6252,0;-1.3001,.2469,0;4.9866,3.0194,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;7.5674,6.2947,0;8.4312,5.7909,0;8.2512,6.4747,0;2.8487,-.0724,0;2.3475,-.9377,0;2.3027,1.9775,0;3.168,1.4762,0;1.4822,-.4364,0;3.6692,2.3415,0;7.2398,3.8811,0;1.8014,1.1122,0;4.9974,6.4957,0;1.9379,2.844,0;2.6667,.6109,0;

Duplicates CHEMBL102580_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102580_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102580_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102580_p7.sdf

Formula	C₂₃H₂₈N₃O₅S
MW	458.55
InChIKey	KZPQIMBGYMFIER-RJJLARBFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	2.9019
PSA	133.74
MR	124.604
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.97569
PM7_Total_Energy_ev	-5407.66843
PM7_Electronic_Energy_ev	-50140.50069
PM7_Dipole_Debye	10.99091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.956
PM7_LUMO_Energy_ev	-3.655
PM7_COSMO_Area_square_ang	420.02
PM7_COSMO_Volue_cubic_ang	552.37
PM7_Electron_Affinity_ev	3.655
PM7_Ionization_Energy_ev	11.956
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-7.8055
PM7_Electronigativity_ev	7.8055
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	7.339577189495242
OPENEYE_Name	[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]-[(1~{R})-1-(6-methoxy-3-pyridyl)-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)CC(c2ccc(nc2)OC)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	COc1ccc(cn1)[C@@H](Cc1ccccc1)[NH2+]C[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/p+1/fC23H28N3O5S/h24H/q+1
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/p+1/t19-,22+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:32.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:5.203,-2.014,0;5.2073,-1.014,0;4.3377,-2.5153,0;4.3375,-.5101,0;3.4679,-2.0114,0;3.2366,4.3228,0;;3.7404,5.1926,0;-.8675,.4975,0;4.7378,3.4531,0;.8675,1.5027,0;3.4634,-1.0063,0;3.7378,3.4574,0;.8675,.4975,0;5.2417,4.3229,0;4.7455,5.197,0;-.8675,1.5027,0;-2.3886,3.3732,0;7.9993,6.0428,0;2.5981,-.505,0;2.7353,1.7268,0;1.7328,-.0038,0;3.2366,2.5921,0;0,2.0104,0;6.9917,4.3152,0;2.2341,.8615,0;8.3593,4.6752,0;6.6317,5.6828,0;5.2468,6.0623,0;2.3713,3.0934,0;-2.3856,2.3732,0;7.4955,5.179,0;5.6356,-2.2646,0;5.6411,-.7652,0;4.3377,-3.0153,0;4.3398,-.0101,0;3.0352,-2.2621,0;2.7366,4.3228,0;0,-.5,0;3.4898,5.6252,0;-1.3001,.2469,0;4.9866,3.0194,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;7.5674,6.2947,0;8.4312,5.7909,0;8.2512,6.4747,0;2.8487,-.0724,0;2.3475,-.9377,0;2.3027,1.9775,0;3.168,1.4762,0;1.4822,-.4364,0;3.6692,2.3415,0;7.2398,3.8811,0;1.8014,1.1122,0;4.9974,6.4957,0;1.9379,2.844,0;2.6667,.6109,0;
Duplicates	CHEMBL102580_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102580_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102580_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102580_p7.sdf