CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111686_s0_p0 (12756)

Formula C₂₂H₂₇N₃O₅S

MW 445.53

InChIKey ZBTLKBASCRAUID-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 3.6404

PSA 109.37

MR 120.77

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.61771

PM7_Total_Energy_ev -5276.79835

PM7_Electronic_Energy_ev -47578.57744

PM7_Dipole_Debye 6.31498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 413

PM7_COSMO_Volue_cubic_ang 538.38

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 7.688

PM7_Global_Hardness_ev 3.844

PM7_Global_Softness_ev 0.2601456815816857

PM7_Chemical_Potential_ev -4.707

PM7_Electronigativity_ev 4.707

PM7_Back_Donation_Energy_ev -0.961

PM7_Electrophilicity_ev 2.881874219562955

OPENEYE_Name ~{N}-[4-[(2~{R})-2-hydroxy-3-[(6-methoxy-2-quinolyl)methyl-methyl-amino]propoxy]phenyl]methanesulfonamide

SMILES c1cc(nc2c1cc(cc2)OC)CN(C)CC(COc3ccc(cc3)NS(=O)(=O)C)O

Canonical_SMILES COc1ccc2c(c1)ccc(n2)CN(C[C@H](COc1ccc(cc1)NS(=O)(=O)C)O)C

InChI 1/C22H27N3O5S/c1-25(13-18-5-4-16-12-21(29-2)10-11-22(16)23-18)14-19(26)15-30-20-8-6-17(7-9-20)24-31(3,27)28/h4-12,19,24,26H,13-15H2,1-3H3

InChI_3D 1S/C22H27N3O5S/c1-25(13-18-5-4-16-12-21(29-2)10-11-22(16)23-18)14-19(26)15-30-20-8-6-17(7-9-20)24-31(3,27)28/h4-12,19,24,26H,13-15H2,1-3H3/t19-/m1/s1

AuxInfo 1/0/N:16,17,18,1,8,3,4,6,7,5,2,9,19,20,21,10,12,15,22,13,14,11,23,24,25,28,26,27,29,30,31/E:(6,7)(8,9)(27,28)/CRV:31.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;d1;;s1s9;s2d10;s3d4;s6d7;s5d9;s8;;;;s15;;;s20s21;s11d15;s12;s16s19s20;;;s22;s14s17;s13s21;s18s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s28;/rC:2.6039,-.5053,0;.8707,1.5185,0;8.5076,6.8549,0;7.6482,8.362,0;0,1.0089,0;7.6344,6.3569,0;6.775,7.8641,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;8.5101,7.8549,0;6.7637,6.859,0;;3.4848,1.0014,0;6.737,1.8591,0;-1.732,-.0025,0;9.3894,10.3502,0;5.005,1.8683,0;5.879,3.3637,0;5.8897,5.3636,0;5.8843,4.3637,0;2.6125,1.5125,0;9.3788,8.3503,0;5.8737,2.3637,0;10.3841,9.3449,0;8.3841,9.3556,0;4.8844,4.369,0;-.8653,-.5013,0;5.895,6.3636,0;9.3841,9.3503,0;2.6011,-1.0053,0;.8707,2.0185,0;8.9397,6.6032,0;7.6516,8.862,0;-.4338,1.2576,0;7.6333,5.8569,0;6.344,8.1177,0;3.9121,-.2597,0;.8712,-.9993,0;6.9893,2.2907,0;6.4847,1.4274,0;7.1687,1.6068,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;8.8894,10.3529,0;9.8894,10.3476,0;9.3921,10.8502,0;4.7573,2.3026,0;5.2527,1.434,0;6.379,3.361,0;5.379,3.3663,0;5.3897,5.3663,0;6.3897,5.361,0;6.3843,4.361,0;9.8104,8.098,0;4.632,3.9373,0;

Duplicates CHEMBL111686_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111686_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111686_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111686_s0_p0.sdf

Formula	C₂₂H₂₇N₃O₅S
MW	445.53
InChIKey	ZBTLKBASCRAUID-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	3.6404
PSA	109.37
MR	120.77
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.61771
PM7_Total_Energy_ev	-5276.79835
PM7_Electronic_Energy_ev	-47578.57744
PM7_Dipole_Debye	6.31498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	413
PM7_COSMO_Volue_cubic_ang	538.38
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	7.688
PM7_Global_Hardness_ev	3.844
PM7_Global_Softness_ev	0.2601456815816857
PM7_Chemical_Potential_ev	-4.707
PM7_Electronigativity_ev	4.707
PM7_Back_Donation_Energy_ev	-0.961
PM7_Electrophilicity_ev	2.881874219562955
OPENEYE_Name	~{N}-[4-[(2~{R})-2-hydroxy-3-[(6-methoxy-2-quinolyl)methyl-methyl-amino]propoxy]phenyl]methanesulfonamide
SMILES	c1cc(nc2c1cc(cc2)OC)CN(C)CC(COc3ccc(cc3)NS(=O)(=O)C)O
Canonical_SMILES	COc1ccc2c(c1)ccc(n2)CN(C[C@H](COc1ccc(cc1)NS(=O)(=O)C)O)C
InChI	1/C22H27N3O5S/c1-25(13-18-5-4-16-12-21(29-2)10-11-22(16)23-18)14-19(26)15-30-20-8-6-17(7-9-20)24-31(3,27)28/h4-12,19,24,26H,13-15H2,1-3H3
InChI_3D	1S/C22H27N3O5S/c1-25(13-18-5-4-16-12-21(29-2)10-11-22(16)23-18)14-19(26)15-30-20-8-6-17(7-9-20)24-31(3,27)28/h4-12,19,24,26H,13-15H2,1-3H3/t19-/m1/s1
AuxInfo	1/0/N:16,17,18,1,8,3,4,6,7,5,2,9,19,20,21,10,12,15,22,13,14,11,23,24,25,28,26,27,29,30,31/E:(6,7)(8,9)(27,28)/CRV:31.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;d1;;s1s9;s2d10;s3d4;s6d7;s5d9;s8;;;;s15;;;s20s21;s11d15;s12;s16s19s20;;;s22;s14s17;s13s21;s18s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s28;/rC:2.6039,-.5053,0;.8707,1.5185,0;8.5076,6.8549,0;7.6482,8.362,0;0,1.0089,0;7.6344,6.3569,0;6.775,7.8641,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;8.5101,7.8549,0;6.7637,6.859,0;;3.4848,1.0014,0;6.737,1.8591,0;-1.732,-.0025,0;9.3894,10.3502,0;5.005,1.8683,0;5.879,3.3637,0;5.8897,5.3636,0;5.8843,4.3637,0;2.6125,1.5125,0;9.3788,8.3503,0;5.8737,2.3637,0;10.3841,9.3449,0;8.3841,9.3556,0;4.8844,4.369,0;-.8653,-.5013,0;5.895,6.3636,0;9.3841,9.3503,0;2.6011,-1.0053,0;.8707,2.0185,0;8.9397,6.6032,0;7.6516,8.862,0;-.4338,1.2576,0;7.6333,5.8569,0;6.344,8.1177,0;3.9121,-.2597,0;.8712,-.9993,0;6.9893,2.2907,0;6.4847,1.4274,0;7.1687,1.6068,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;8.8894,10.3529,0;9.8894,10.3476,0;9.3921,10.8502,0;4.7573,2.3026,0;5.2527,1.434,0;6.379,3.361,0;5.379,3.3663,0;5.3897,5.3663,0;6.3897,5.361,0;6.3843,4.361,0;9.8104,8.098,0;4.632,3.9373,0;
Duplicates	CHEMBL111686_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111686_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111686_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111686_s0_p0.sdf