CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111323_p7 (12319)

Formula C₂₁H₂₆N₃O₄S

MW 416.51

InChIKey DOUINBOCIFSYBA-AINUDIPYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.2147

PSA 101.34

MR 115.535

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.29423

PM7_Total_Energy_ev -4839.48596

PM7_Electronic_Energy_ev -41977.57549

PM7_Dipole_Debye 15.72375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.224

PM7_LUMO_Energy_ev -4.1

PM7_COSMO_Area_square_ang 402.94

PM7_COSMO_Volue_cubic_ang 500.43

PM7_Electron_Affinity_ev 4.1

PM7_Ionization_Energy_ev 11.224

PM7_Energy_Gap_ev 7.124

PM7_Global_Hardness_ev 3.562

PM7_Global_Softness_ev 0.2807411566535654

PM7_Chemical_Potential_ev -7.662

PM7_Electronigativity_ev 7.662

PM7_Back_Donation_Energy_ev -0.8905

PM7_Electrophilicity_ev 8.240629421673217

OPENEYE_Name (~{R})-[(2~{R})-2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]-methyl-(2-quinolylmethyl)ammonium

SMILES c1ccc2c(c1)ccc(n2)C[NH+](C)CC(COc3ccc(cc3)NS(=O)(=O)C)O

Canonical_SMILES O[C@H](C[N@@H+](Cc1ccc2c(n1)cccc2)C)COc1ccc(cc1)NS(=O)(=O)C

InChI 1/C21H25N3O4S/c1-24(13-18-8-7-16-5-3-4-6-21(16)22-18)14-19(25)15-28-20-11-9-17(10-12-20)23-29(2,26)27/h3-12,19,23,25H,13-15H2,1-2H3/p+1/fC21H26N3O4S/h24H/q+1

InChI_3D 1S/C21H25N3O4S/c1-24(13-18-8-7-16-5-3-4-6-21(16)22-18)14-19(25)15-28-20-11-9-17(10-12-20)23-29(2,26)27/h3-12,19,23,25H,13-15H2,1-2H3/p+1/t19-/m1/s1

AuxInfo 1/1/N:16,17,1,2,3,5,4,10,6,7,8,9,18,19,20,11,13,15,21,14,12,22,23,24,27,25,26,28,29/E:(9,10)(11,12)(26,27)/F:m/E:m/CRV:29.6/rA:55cCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;d3s4;d5s11;s6d7;s8d9;s10;;;s15;;;s19s20;s12d15;s13;s16s18s19;;;s21;s14s20;s17s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s27;s24;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;10.4286,1.9567,0;11.3041,3.4546,0;9.5608,2.4639,0;10.4363,3.9618,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;11.2959,2.4546,0;9.5602,3.469,0;3.4848,1.0014,0;5.7175,1.1235,0;12.7961,-.4285,0;4.3535,1.4968,0;6.0908,2.4875,0;7.8282,3.4783,0;6.9595,2.9829,0;2.6125,1.5125,0;12.8068,1.5715,0;5.2222,1.9921,0;13.8014,.5662,0;11.8014,.5768,0;6.4641,3.8516,0;8.6969,3.9736,0;12.8014,.5715,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;10.4267,1.4567,0;11.7388,3.7016,0;9.1272,2.2149,0;10.4404,4.4618,0;3.9121,-.2597,0;6.1519,1.3712,0;5.2832,.8758,0;5.9652,.6891,0;12.2961,-.4258,0;13.2961,-.4312,0;12.7934,-.9285,0;4.1058,1.9311,0;4.6012,1.0624,0;6.3385,2.0532,0;5.8432,2.9219,0;7.5805,3.9126,0;8.0759,3.0439,0;7.2072,2.5486,0;13.2411,1.8192,0;5.9642,3.8542,0;4.9745,2.4265,0;

Duplicates CHEMBL111323_p7;CHEMBL322254_s0_p7;CHEMBL326216_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111323_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111323_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111323_p7.sdf

Formula	C₂₁H₂₆N₃O₄S
MW	416.51
InChIKey	DOUINBOCIFSYBA-AINUDIPYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.2147
PSA	101.34
MR	115.535
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.29423
PM7_Total_Energy_ev	-4839.48596
PM7_Electronic_Energy_ev	-41977.57549
PM7_Dipole_Debye	15.72375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.224
PM7_LUMO_Energy_ev	-4.1
PM7_COSMO_Area_square_ang	402.94
PM7_COSMO_Volue_cubic_ang	500.43
PM7_Electron_Affinity_ev	4.1
PM7_Ionization_Energy_ev	11.224
PM7_Energy_Gap_ev	7.124
PM7_Global_Hardness_ev	3.562
PM7_Global_Softness_ev	0.2807411566535654
PM7_Chemical_Potential_ev	-7.662
PM7_Electronigativity_ev	7.662
PM7_Back_Donation_Energy_ev	-0.8905
PM7_Electrophilicity_ev	8.240629421673217
OPENEYE_Name	(~{R})-[(2~{R})-2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]-methyl-(2-quinolylmethyl)ammonium
SMILES	c1ccc2c(c1)ccc(n2)C[NH+](C)CC(COc3ccc(cc3)NS(=O)(=O)C)O
Canonical_SMILES	O[C@H](C[N@@H+](Cc1ccc2c(n1)cccc2)C)COc1ccc(cc1)NS(=O)(=O)C
InChI	1/C21H25N3O4S/c1-24(13-18-8-7-16-5-3-4-6-21(16)22-18)14-19(25)15-28-20-11-9-17(10-12-20)23-29(2,26)27/h3-12,19,23,25H,13-15H2,1-2H3/p+1/fC21H26N3O4S/h24H/q+1
InChI_3D	1S/C21H25N3O4S/c1-24(13-18-8-7-16-5-3-4-6-21(16)22-18)14-19(25)15-28-20-11-9-17(10-12-20)23-29(2,26)27/h3-12,19,23,25H,13-15H2,1-2H3/p+1/t19-/m1/s1
AuxInfo	1/1/N:16,17,1,2,3,5,4,10,6,7,8,9,18,19,20,11,13,15,21,14,12,22,23,24,27,25,26,28,29/E:(9,10)(11,12)(26,27)/F:m/E:m/CRV:29.6/rA:55cCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;d3s4;d5s11;s6d7;s8d9;s10;;;s15;;;s19s20;s12d15;s13;s16s18s19;;;s21;s14s20;s17s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s27;s24;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;10.4286,1.9567,0;11.3041,3.4546,0;9.5608,2.4639,0;10.4363,3.9618,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;11.2959,2.4546,0;9.5602,3.469,0;3.4848,1.0014,0;5.7175,1.1235,0;12.7961,-.4285,0;4.3535,1.4968,0;6.0908,2.4875,0;7.8282,3.4783,0;6.9595,2.9829,0;2.6125,1.5125,0;12.8068,1.5715,0;5.2222,1.9921,0;13.8014,.5662,0;11.8014,.5768,0;6.4641,3.8516,0;8.6969,3.9736,0;12.8014,.5715,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;10.4267,1.4567,0;11.7388,3.7016,0;9.1272,2.2149,0;10.4404,4.4618,0;3.9121,-.2597,0;6.1519,1.3712,0;5.2832,.8758,0;5.9652,.6891,0;12.2961,-.4258,0;13.2961,-.4312,0;12.7934,-.9285,0;4.1058,1.9311,0;4.6012,1.0624,0;6.3385,2.0532,0;5.8432,2.9219,0;7.5805,3.9126,0;8.0759,3.0439,0;7.2072,2.5486,0;13.2411,1.8192,0;5.9642,3.8542,0;4.9745,2.4265,0;
Duplicates	CHEMBL111323_p7;CHEMBL322254_s0_p7;CHEMBL326216_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111323_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111323_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111323_p7.sdf