CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109320_p0_t1 (10002)

Formula C₂₃H₂₉F₂N₂O₃S

MW 451.55

InChIKey XHMDRNLZEOIPAR-HUSUURLONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 3.466

PSA 107.17

MR 122.469

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.47806

PM7_Total_Energy_ev -5577.25025

PM7_Electronic_Energy_ev -43559.01523

PM7_Dipole_Debye 18.17303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.681

PM7_LUMO_Energy_ev -4.408

PM7_COSMO_Area_square_ang 475.85

PM7_COSMO_Volue_cubic_ang 538.64

PM7_Electron_Affinity_ev 4.408

PM7_Ionization_Energy_ev 10.681

PM7_Energy_Gap_ev 6.273

PM7_Global_Hardness_ev 3.1365

PM7_Global_Softness_ev 0.3188267176789415

PM7_Chemical_Potential_ev -7.5445

PM7_Electronigativity_ev 7.5445

PM7_Back_Donation_Energy_ev -0.784125

PM7_Electrophilicity_ev 9.073725530049417

OPENEYE_Name [3,3-difluoro-6-(2-phenylethoxy)hexyl]-[2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl]ammonium

SMILES c1ccc(cc1)CCOCCCC(CC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O)(F)F

Canonical_SMILES O=c1sc2c([nH]1)c(O)ccc2CC[NH2+]CCC(CCCOCCc1ccccc1)(F)F

InChI 1/C23H28F2N2O3S/c24-23(25,11-4-15-30-16-10-17-5-2-1-3-6-17)12-14-26-13-9-18-7-8-19(28)20-21(18)31-22(29)27-20/h1-3,5-8,26,28H,4,9-16H2,(H,27,29)/p+1/fC23H29F2N2O3S/h26-27H/q+1

InChI_3D 1S/C23H28F2N2O3S/c24-23(25,11-4-15-30-16-10-17-5-2-1-3-6-17)12-14-26-13-9-18-7-8-19(28)20-21(18)31-22(29)27-20/h1-3,5-8,26,28H,4,9-16H2,(H,27,29)/p+1

AuxInfo 1/1/N:1,2,3,16,4,5,6,7,15,14,17,18,19,20,22,21,8,9,11,10,12,13,23,29,30,25,24,27,26,28,31/E:(2,3)(5,6)(24,25)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s16;;s15;s18;s14;s16;s17s18;s10s13;s19s20;d13;s11;s21s22;s23;s23;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s25;s27;/rC:.868,16.5242,0;1.7355,16.0267,0;.0005,16.0267,0;1.7355,15.0215,0;.0005,15.0215,0;0,1.0058,0;;.868,14.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,13.5138,0;.868,2.5138,0;.868,9.5138,0;.868,8.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;.868,7.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;.8675,-1.4978,0;.868,11.5138,0;1.868,7.5138,0;-.132,7.5138,0;2.6938,1.3169,0;.868,17.0242,0;2.1682,16.2773,0;-.4321,16.2773,0;2.1693,14.7728,0;-.4332,14.7728,0;-.4337,1.2545,0;-.4327,-.2506,0;1.368,13.5138,0;.368,13.5138,0;.368,2.5138,0;1.368,2.5138,0;.368,9.5138,0;1.368,9.5138,0;1.368,8.5138,0;.368,8.5138,0;.368,6.5138,0;1.368,6.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;1.368,12.5138,0;.368,12.5138,0;.368,10.5138,0;1.368,10.5138,0;2.8483,-.788,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL109320_p0_t1;CHEMBL109320_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109320_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109320_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109320_p0_t1.sdf

Formula	C₂₃H₂₉F₂N₂O₃S
MW	451.55
InChIKey	XHMDRNLZEOIPAR-HUSUURLONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	3.466
PSA	107.17
MR	122.469
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.47806
PM7_Total_Energy_ev	-5577.25025
PM7_Electronic_Energy_ev	-43559.01523
PM7_Dipole_Debye	18.17303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.681
PM7_LUMO_Energy_ev	-4.408
PM7_COSMO_Area_square_ang	475.85
PM7_COSMO_Volue_cubic_ang	538.64
PM7_Electron_Affinity_ev	4.408
PM7_Ionization_Energy_ev	10.681
PM7_Energy_Gap_ev	6.273
PM7_Global_Hardness_ev	3.1365
PM7_Global_Softness_ev	0.3188267176789415
PM7_Chemical_Potential_ev	-7.5445
PM7_Electronigativity_ev	7.5445
PM7_Back_Donation_Energy_ev	-0.784125
PM7_Electrophilicity_ev	9.073725530049417
OPENEYE_Name	[3,3-difluoro-6-(2-phenylethoxy)hexyl]-[2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl]ammonium
SMILES	c1ccc(cc1)CCOCCCC(CC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O)(F)F
Canonical_SMILES	O=c1sc2c([nH]1)c(O)ccc2CC[NH2+]CCC(CCCOCCc1ccccc1)(F)F
InChI	1/C23H28F2N2O3S/c24-23(25,11-4-15-30-16-10-17-5-2-1-3-6-17)12-14-26-13-9-18-7-8-19(28)20-21(18)31-22(29)27-20/h1-3,5-8,26,28H,4,9-16H2,(H,27,29)/p+1/fC23H29F2N2O3S/h26-27H/q+1
InChI_3D	1S/C23H28F2N2O3S/c24-23(25,11-4-15-30-16-10-17-5-2-1-3-6-17)12-14-26-13-9-18-7-8-19(28)20-21(18)31-22(29)27-20/h1-3,5-8,26,28H,4,9-16H2,(H,27,29)/p+1
AuxInfo	1/1/N:1,2,3,16,4,5,6,7,15,14,17,18,19,20,22,21,8,9,11,10,12,13,23,29,30,25,24,27,26,28,31/E:(2,3)(5,6)(24,25)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s16;;s15;s18;s14;s16;s17s18;s10s13;s19s20;d13;s11;s21s22;s23;s23;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s25;s27;/rC:.868,16.5242,0;1.7355,16.0267,0;.0005,16.0267,0;1.7355,15.0215,0;.0005,15.0215,0;0,1.0058,0;;.868,14.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,13.5138,0;.868,2.5138,0;.868,9.5138,0;.868,8.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;.868,7.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;.8675,-1.4978,0;.868,11.5138,0;1.868,7.5138,0;-.132,7.5138,0;2.6938,1.3169,0;.868,17.0242,0;2.1682,16.2773,0;-.4321,16.2773,0;2.1693,14.7728,0;-.4332,14.7728,0;-.4337,1.2545,0;-.4327,-.2506,0;1.368,13.5138,0;.368,13.5138,0;.368,2.5138,0;1.368,2.5138,0;.368,9.5138,0;1.368,9.5138,0;1.368,8.5138,0;.368,8.5138,0;.368,6.5138,0;1.368,6.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;1.368,12.5138,0;.368,12.5138,0;.368,10.5138,0;1.368,10.5138,0;2.8483,-.788,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL109320_p0_t1;CHEMBL109320_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109320_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109320_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109320_p0_t1.sdf