CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109351_p0 (10035)

Formula C₂₂H₂₈N₄O₅S₂

MW 492.61

InChIKey HIIKPWFGIGTCBP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 5.1863

PSA 134.46

MR 131.385

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.68529

PM7_Total_Energy_ev -5654.03487

PM7_Electronic_Energy_ev -53960.00548

PM7_Dipole_Debye 7.54919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 422.5

PM7_COSMO_Volue_cubic_ang 568.17

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -4.718

PM7_Electronigativity_ev 4.718

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 2.8729380485286526

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

SMILES c1cc(nc2c1cc(cc2)NS(=O)(=O)C)CN(C)CCCOc3ccc(cc3)NS(=O)(=O)C

Canonical_SMILES CN(Cc1ccc2c(n1)ccc(c2)NS(=O)(=O)C)CCCOc1ccc(cc1)NS(=O)(=O)C

InChI 1/C22H28N4O5S2/c1-26(13-4-14-31-21-10-7-18(8-11-21)24-32(2,27)28)16-20-6-5-17-15-19(25-33(3,29)30)9-12-22(17)23-20/h5-12,15,24-25H,4,13-14,16H2,1-3H3

InChI_3D 1S/C22H28N4O5S2/c1-26(13-4-14-31-21-10-7-18(8-11-21)24-32(2,27)28)16-20-6-5-17-15-19(25-33(3,29)30)9-12-22(17)23-20/h5-12,15,24-25H,4,13-14,16H2,1-3H3

AuxInfo 1/0/N:16,17,18,20,1,8,4,5,3,6,7,2,21,22,9,19,10,12,13,15,14,11,23,24,25,26,27,28,29,30,31,32,33/E:(7,8)(10,11)(27,28)(29,30)/CRV:32.6,33.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;d1;;s1s9;s2d10;s4d5;s3d9;s6d7;s8;;;;s15;;s20;s20;s11d15;s12;s13;s16s19s21;;;;;s14s22;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;s22;s24;s25;/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;5.8843,4.3637,0;5.879,3.3637,0;5.8897,5.3636,0;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;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;5.3843,4.3663,0;6.3843,4.361,0;6.379,3.361,0;5.379,3.3663,0;5.3897,5.3663,0;6.3897,5.361,0;9.8104,8.098,0;-1.9476,-.6279,0;

Duplicates CHEMBL109351_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109351_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109351_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109351_p0.sdf

Formula	C₂₂H₂₈N₄O₅S₂
MW	492.61
InChIKey	HIIKPWFGIGTCBP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	5.1863
PSA	134.46
MR	131.385
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.68529
PM7_Total_Energy_ev	-5654.03487
PM7_Electronic_Energy_ev	-53960.00548
PM7_Dipole_Debye	7.54919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	422.5
PM7_COSMO_Volue_cubic_ang	568.17
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-4.718
PM7_Electronigativity_ev	4.718
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	2.8729380485286526
OPENEYE_Name	~{N}-[4-[3-[[6-(methanesulfonamido)-2-quinolyl]methyl-methyl-amino]propoxy]phenyl]methanesulfonamide
SMILES	c1cc(nc2c1cc(cc2)NS(=O)(=O)C)CN(C)CCCOc3ccc(cc3)NS(=O)(=O)C
Canonical_SMILES	CN(Cc1ccc2c(n1)ccc(c2)NS(=O)(=O)C)CCCOc1ccc(cc1)NS(=O)(=O)C
InChI	1/C22H28N4O5S2/c1-26(13-4-14-31-21-10-7-18(8-11-21)24-32(2,27)28)16-20-6-5-17-15-19(25-33(3,29)30)9-12-22(17)23-20/h5-12,15,24-25H,4,13-14,16H2,1-3H3
InChI_3D	1S/C22H28N4O5S2/c1-26(13-4-14-31-21-10-7-18(8-11-21)24-32(2,27)28)16-20-6-5-17-15-19(25-33(3,29)30)9-12-22(17)23-20/h5-12,15,24-25H,4,13-14,16H2,1-3H3
AuxInfo	1/0/N:16,17,18,20,1,8,4,5,3,6,7,2,21,22,9,19,10,12,13,15,14,11,23,24,25,26,27,28,29,30,31,32,33/E:(7,8)(10,11)(27,28)(29,30)/CRV:32.6,33.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;d1;;s1s9;s2d10;s4d5;s3d9;s6d7;s8;;;;s15;;s20;s20;s11d15;s12;s13;s16s19s21;;;;;s14s22;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;s22;s24;s25;/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;5.8843,4.3637,0;5.879,3.3637,0;5.8897,5.3636,0;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;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;5.3843,4.3663,0;6.3843,4.361,0;6.379,3.361,0;5.379,3.3663,0;5.3897,5.3663,0;6.3897,5.361,0;9.8104,8.098,0;-1.9476,-.6279,0;
Duplicates	CHEMBL109351_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109351_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109351_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109351_p0.sdf