CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109559_s0_p0 (10278)

Formula C₂₂H₂₈N₄O₆S₂

MW 508.61

InChIKey KHMIHYSHLZKDBZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.8

logP 4.1571

PSA 154.69

MR 132.547

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.04505

PM7_Total_Energy_ev -5949.27168

PM7_Electronic_Energy_ev -57151.75491

PM7_Dipole_Debye 7.59684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 429.87

PM7_COSMO_Volue_cubic_ang 579.8

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -4.8545

PM7_Electronigativity_ev 4.8545

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 3.049058125242593

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

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

Canonical_SMILES O[C@@H](CN(Cc1ccc2c(n1)ccc(c2)NS(=O)(=O)C)C)COc1ccc(cc1)NS(=O)(=O)C

InChI 1/C22H28N4O6S2/c1-26(14-20(27)15-32-21-9-6-17(7-10-21)24-33(2,28)29)13-19-5-4-16-12-18(25-34(3,30)31)8-11-22(16)23-19/h4-12,20,24-25,27H,13-15H2,1-3H3

InChI_3D 1S/C22H28N4O6S2/c1-26(14-20(27)15-32-21-9-6-17(7-10-21)24-33(2,28)29)13-19-5-4-16-12-18(25-34(3,30)31)8-11-22(16)23-19/h4-12,20,24-25,27H,13-15H2,1-3H3/t20-/m0/s1

AuxInfo 1/0/N:16,17,18,1,8,4,5,3,6,7,2,9,19,20,21,10,12,13,15,22,14,11,23,24,25,26,31,27,28,29,30,32,33,34/E:(6,7)(9,10)(28,29)(30,31)/CRV:33.6,34.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;d1;;s1s9;s2d10;s4d5;s3d9;s6d7;s8;;;;s15;;;s20s21;s11d15;s12;s13;s16s19s20;;;;;s22;s14s21;s17s24d27d28;s18s25d29d30;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;s25;s31;/rC:2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;8.5076,6.8549,0;7.6482,8.362,0;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;9.3894,10.3502,0;-1.5113,-2.8772,0;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;-1.5143,-.8772,0;5.8737,2.3637,0;10.3841,9.3449,0;8.3841,9.3556,0;-2.5128,-1.8787,0;-.5128,-1.8758,0;4.8844,4.369,0;5.895,6.3636,0;9.3841,9.3503,0;-1.5128,-1.8772,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;8.9397,6.6032,0;7.6516,8.862,0;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;8.8894,10.3529,0;9.8894,10.3476,0;9.3921,10.8502,0;-2.0113,-2.878,0;-1.0113,-2.8765,0;-1.5106,-3.3772,0;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;-1.9476,-.6279,0;4.632,3.9373,0;

Duplicates CHEMBL109559_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109559_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109559_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109559_s0_p0.sdf

Formula	C₂₂H₂₈N₄O₆S₂
MW	508.61
InChIKey	KHMIHYSHLZKDBZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.8
logP	4.1571
PSA	154.69
MR	132.547
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.04505
PM7_Total_Energy_ev	-5949.27168
PM7_Electronic_Energy_ev	-57151.75491
PM7_Dipole_Debye	7.59684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	429.87
PM7_COSMO_Volue_cubic_ang	579.8
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-4.8545
PM7_Electronigativity_ev	4.8545
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	3.049058125242593
OPENEYE_Name	~{N}-[4-[(2~{S})-2-hydroxy-3-[[6-(methanesulfonamido)-2-quinolyl]methyl-methyl-amino]propoxy]phenyl]methanesulfonamide
SMILES	c1cc(nc2c1cc(cc2)NS(=O)(=O)C)CN(C)CC(COc3ccc(cc3)NS(=O)(=O)C)O
Canonical_SMILES	O[C@@H](CN(Cc1ccc2c(n1)ccc(c2)NS(=O)(=O)C)C)COc1ccc(cc1)NS(=O)(=O)C
InChI	1/C22H28N4O6S2/c1-26(14-20(27)15-32-21-9-6-17(7-10-21)24-33(2,28)29)13-19-5-4-16-12-18(25-34(3,30)31)8-11-22(16)23-19/h4-12,20,24-25,27H,13-15H2,1-3H3
InChI_3D	1S/C22H28N4O6S2/c1-26(14-20(27)15-32-21-9-6-17(7-10-21)24-33(2,28)29)13-19-5-4-16-12-18(25-34(3,30)31)8-11-22(16)23-19/h4-12,20,24-25,27H,13-15H2,1-3H3/t20-/m0/s1
AuxInfo	1/0/N:16,17,18,1,8,4,5,3,6,7,2,9,19,20,21,10,12,13,15,22,14,11,23,24,25,26,31,27,28,29,30,32,33,34/E:(6,7)(9,10)(28,29)(30,31)/CRV:33.6,34.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;d1;;s1s9;s2d10;s4d5;s3d9;s6d7;s8;;;;s15;;;s20s21;s11d15;s12;s13;s16s19s20;;;;;s22;s14s21;s17s24d27d28;s18s25d29d30;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;s25;s31;/rC:2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;8.5076,6.8549,0;7.6482,8.362,0;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;9.3894,10.3502,0;-1.5113,-2.8772,0;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;-1.5143,-.8772,0;5.8737,2.3637,0;10.3841,9.3449,0;8.3841,9.3556,0;-2.5128,-1.8787,0;-.5128,-1.8758,0;4.8844,4.369,0;5.895,6.3636,0;9.3841,9.3503,0;-1.5128,-1.8772,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;8.9397,6.6032,0;7.6516,8.862,0;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;8.8894,10.3529,0;9.8894,10.3476,0;9.3921,10.8502,0;-2.0113,-2.878,0;-1.0113,-2.8765,0;-1.5106,-3.3772,0;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;-1.9476,-.6279,0;4.632,3.9373,0;
Duplicates	CHEMBL109559_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109559_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109559_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109559_s0_p0.sdf