CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105559_s0_p7 (5755)

Formula C₂₂H₂₆N₃O₄S

MW 428.53

InChIKey OSOPVAHQCXJRQE-MVLWPGMDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.8933

PSA 124.51

MR 118.112

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.08712

PM7_Total_Energy_ev -4962.86521

PM7_Electronic_Energy_ev -44911.22347

PM7_Dipole_Debye 7.76735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.181

PM7_LUMO_Energy_ev -3.702

PM7_COSMO_Area_square_ang 396.08

PM7_COSMO_Volue_cubic_ang 513.97

PM7_Electron_Affinity_ev 3.702

PM7_Ionization_Energy_ev 12.181

PM7_Energy_Gap_ev 8.479

PM7_Global_Hardness_ev 4.2395

PM7_Global_Softness_ev 0.23587687227267368

PM7_Chemical_Potential_ev -7.9415

PM7_Electronigativity_ev 7.9415

PM7_Back_Donation_Energy_ev -1.059875

PM7_Electrophilicity_ev 7.438073151315013

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

SMILES c1ccc(cc1)CC(c2ccncc2)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+][C@H](c1ccncc1)Cc1ccccc1

InChI 1/C22H25N3O4S/c1-30(28,29)25-20-14-18(7-8-21(20)26)22(27)15-24-19(17-9-11-23-12-10-17)13-16-5-3-2-4-6-16/h2-12,14,19,22,24-27H,13,15H2,1H3/p+1/fC22H26N3O4S/h24H/q+1

InChI_3D 1S/C22H25N3O4S/c1-30(28,29)25-20-14-18(7-8-21(20)26)22(27)15-24-19(17-9-11-23-12-10-17)13-16-5-3-2-4-6-16/h2-12,14,19,22,24-27H,13,15H2,1H3/p+1/t19-,22+/m0/s1

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,9,11,12,19,10,20,13,15,14,21,16,17,22,23,25,24,28,29,26,27,30/E:(3,4)(5,6)(9,10)(11,12)(28,29)/F:m/E:m/CRV:30.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d8;s9;d4s5;s6d10;s8d9;s10;s7d16;;s13;;s15s19;s14s20;s11d12;s16;s20s21;;;s17;s22;s18s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s20;s20;s21;s22;s24;s25;s28;s29;s25;/rC:0,-5.7604,0;-.8675,-5.2629,0;.8675,-5.2629,0;-.8675,-4.2577,0;.8675,-4.2577,0;4.4975,-.8825,0;5.5027,-.8825,0;-.8675,.4975,0;.8675,.4975,0;4.4975,-2.6175,0;-.8675,1.5027,0;.8675,1.5027,0;0,-3.75,0;4,-1.75,0;;5.5027,-2.6175,0;6.0104,-1.75,0;5.3681,-5.8647,0;0,-2.75,0;2,-1.75,0;0,-1.75,0;3,-1.75,0;0,2.0104,0;6.3732,-4.1356,0;1,-1.75,0;6.7352,-5.5027,0;5.0061,-4.4976,0;7.0104,-1.75,0;3,-2.75,0;5.8707,-5.0002,0;0,-6.2604,0;-1.3001,-5.5135,0;1.3002,-5.5135,0;-1.3012,-4.009,0;1.3012,-4.009,0;4.2469,-.4498,0;5.7514,-.4488,0;-1.3001,.2469,0;1.3001,.2469,0;4.2469,-3.0501,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9358,-5.6134,0;5.8004,-6.116,0;5.1168,-6.297,0;-.5,-2.75,0;.5,-2.75,0;2,-2.25,0;2,-1.25,0;-.5,-1.75,0;3,-1.25,0;6.8732,-4.1371,0;1,-2.25,0;7.2604,-1.317,0;2.567,-3,0;1,-1.25,0;

Duplicates CHEMBL105559_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105559_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105559_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105559_s0_p7.sdf

Formula	C₂₂H₂₆N₃O₄S
MW	428.53
InChIKey	OSOPVAHQCXJRQE-MVLWPGMDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.8933
PSA	124.51
MR	118.112
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.08712
PM7_Total_Energy_ev	-4962.86521
PM7_Electronic_Energy_ev	-44911.22347
PM7_Dipole_Debye	7.76735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.181
PM7_LUMO_Energy_ev	-3.702
PM7_COSMO_Area_square_ang	396.08
PM7_COSMO_Volue_cubic_ang	513.97
PM7_Electron_Affinity_ev	3.702
PM7_Ionization_Energy_ev	12.181
PM7_Energy_Gap_ev	8.479
PM7_Global_Hardness_ev	4.2395
PM7_Global_Softness_ev	0.23587687227267368
PM7_Chemical_Potential_ev	-7.9415
PM7_Electronigativity_ev	7.9415
PM7_Back_Donation_Energy_ev	-1.059875
PM7_Electrophilicity_ev	7.438073151315013
OPENEYE_Name	[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]-[(1~{S})-2-phenyl-1-(4-pyridyl)ethyl]ammonium
SMILES	c1ccc(cc1)CC(c2ccncc2)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+][C@H](c1ccncc1)Cc1ccccc1
InChI	1/C22H25N3O4S/c1-30(28,29)25-20-14-18(7-8-21(20)26)22(27)15-24-19(17-9-11-23-12-10-17)13-16-5-3-2-4-6-16/h2-12,14,19,22,24-27H,13,15H2,1H3/p+1/fC22H26N3O4S/h24H/q+1
InChI_3D	1S/C22H25N3O4S/c1-30(28,29)25-20-14-18(7-8-21(20)26)22(27)15-24-19(17-9-11-23-12-10-17)13-16-5-3-2-4-6-16/h2-12,14,19,22,24-27H,13,15H2,1H3/p+1/t19-,22+/m0/s1
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,9,11,12,19,10,20,13,15,14,21,16,17,22,23,25,24,28,29,26,27,30/E:(3,4)(5,6)(9,10)(11,12)(28,29)/F:m/E:m/CRV:30.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d8;s9;d4s5;s6d10;s8d9;s10;s7d16;;s13;;s15s19;s14s20;s11d12;s16;s20s21;;;s17;s22;s18s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s20;s20;s21;s22;s24;s25;s28;s29;s25;/rC:0,-5.7604,0;-.8675,-5.2629,0;.8675,-5.2629,0;-.8675,-4.2577,0;.8675,-4.2577,0;4.4975,-.8825,0;5.5027,-.8825,0;-.8675,.4975,0;.8675,.4975,0;4.4975,-2.6175,0;-.8675,1.5027,0;.8675,1.5027,0;0,-3.75,0;4,-1.75,0;;5.5027,-2.6175,0;6.0104,-1.75,0;5.3681,-5.8647,0;0,-2.75,0;2,-1.75,0;0,-1.75,0;3,-1.75,0;0,2.0104,0;6.3732,-4.1356,0;1,-1.75,0;6.7352,-5.5027,0;5.0061,-4.4976,0;7.0104,-1.75,0;3,-2.75,0;5.8707,-5.0002,0;0,-6.2604,0;-1.3001,-5.5135,0;1.3002,-5.5135,0;-1.3012,-4.009,0;1.3012,-4.009,0;4.2469,-.4498,0;5.7514,-.4488,0;-1.3001,.2469,0;1.3001,.2469,0;4.2469,-3.0501,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9358,-5.6134,0;5.8004,-6.116,0;5.1168,-6.297,0;-.5,-2.75,0;.5,-2.75,0;2,-2.25,0;2,-1.25,0;-.5,-1.75,0;3,-1.25,0;6.8732,-4.1371,0;1,-2.25,0;7.2604,-1.317,0;2.567,-3,0;1,-1.25,0;
Duplicates	CHEMBL105559_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105559_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105559_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105559_s0_p7.sdf