CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110314_t0 (11146)

Formula C₂₂H₂₇FN₂O₅S₂

MW 482.59

InChIKey FZHNISCTDJPVAG-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 4.5146

PSA 145.37

MR 124.384

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.18822

PM7_Total_Energy_ev -5733.33909

PM7_Electronic_Energy_ev -45079.21806

PM7_Dipole_Debye 7.81465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -1.322

PM7_COSMO_Area_square_ang 489.71

PM7_COSMO_Volue_cubic_ang 559.03

PM7_Electron_Affinity_ev 1.322

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 7.469

PM7_Global_Hardness_ev 3.7345

PM7_Global_Softness_ev 0.2677734636497523

PM7_Chemical_Potential_ev -5.0565

PM7_Electronigativity_ev 5.0565

PM7_Back_Donation_Energy_ev -0.933625

PM7_Electrophilicity_ev 3.423241699022627

OPENEYE_Name 7-[2-[2-[3-[2-(4-fluorophenyl)ethoxy]propylsulfonyl]ethylamino]ethyl]-1,3-benzothiazole-2,4-diol

SMILES c1cc(c2c(c1CCNCCS(=O)(=O)CCCOCCc3ccc(cc3)F)sc(n2)O)O

Canonical_SMILES Fc1ccc(cc1)CCOCCCS(=O)(=O)CCNCCc1ccc(c2c1sc(n2)O)O

InChI 1/C22H27FN2O5S2/c23-18-5-2-16(3-6-18)9-13-30-12-1-14-32(28,29)15-11-24-10-8-17-4-7-19(26)20-21(17)31-22(27)25-20/h2-7,24,26H,1,8-15H2,(H,25,27)/f/h27H

InChI_3D 1S/C22H27FN2O5S2/c23-18-5-2-16(3-6-18)9-13-30-12-1-14-32(28,29)15-11-24-10-8-17-4-7-19(26)20-21(17)31-22(27)25-20/h2-7,24,26H,1,8-15H2,(H,25,27)

AuxInfo 1/1/N:16,2,3,1,5,6,4,15,14,17,18,20,19,21,22,7,8,11,10,9,12,13,30,24,23,27,28,25,26,29,31,32/E:(2,3)(5,6)(28,29)/F:m/E:m/CRV:32.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s2d3;s1;;s4d9;s5d6;d8s9;;s7;s8;;s15;;s14;s16;s16;s18;s9d13;s17s18;;;s10;s13;s19s20;s11;s12s13;s21s22d25d26;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s27;s28;/rC:0,1.0058,0;-8.6569,9.0113,0;-7.7894,10.5138,0;;-9.5274,9.5139,0;-8.6599,11.0164,0;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;-9.5333,10.519,0;1.736,1.0058,0;3.2858,.5023,0;-6.9262,9.0138,0;.868,2.5138,0;-3.4621,7.0138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-2.5961,6.5138,0;-.864,5.5138,0;2.6938,-.3125,0;.868,4.5138,0;-1.2301,6.8798,0;-2.2301,5.1478,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;-10.3993,11.019,0;2.6938,1.3169,0;-1.7301,6.0138,0;-.4337,1.2545,0;-8.6561,8.5113,0;-7.356,10.7632,0;-.4327,-.2506,0;-9.9597,9.2626,0;-8.6584,11.5164,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.368,2.5138,0;1.368,2.5138,0;-3.2121,7.4468,0;-3.7121,6.5808,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-5.8102,8.9468,0;-6.3102,8.0808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;-2.3461,6.9468,0;-2.8461,6.0808,0;-1.114,5.0808,0;-.614,5.9468,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL110314_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110314_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110314_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110314_t0.sdf

Formula	C₂₂H₂₇FN₂O₅S₂
MW	482.59
InChIKey	FZHNISCTDJPVAG-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	4.5146
PSA	145.37
MR	124.384
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.18822
PM7_Total_Energy_ev	-5733.33909
PM7_Electronic_Energy_ev	-45079.21806
PM7_Dipole_Debye	7.81465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-1.322
PM7_COSMO_Area_square_ang	489.71
PM7_COSMO_Volue_cubic_ang	559.03
PM7_Electron_Affinity_ev	1.322
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	7.469
PM7_Global_Hardness_ev	3.7345
PM7_Global_Softness_ev	0.2677734636497523
PM7_Chemical_Potential_ev	-5.0565
PM7_Electronigativity_ev	5.0565
PM7_Back_Donation_Energy_ev	-0.933625
PM7_Electrophilicity_ev	3.423241699022627
OPENEYE_Name	7-[2-[2-[3-[2-(4-fluorophenyl)ethoxy]propylsulfonyl]ethylamino]ethyl]-1,3-benzothiazole-2,4-diol
SMILES	c1cc(c2c(c1CCNCCS(=O)(=O)CCCOCCc3ccc(cc3)F)sc(n2)O)O
Canonical_SMILES	Fc1ccc(cc1)CCOCCCS(=O)(=O)CCNCCc1ccc(c2c1sc(n2)O)O
InChI	1/C22H27FN2O5S2/c23-18-5-2-16(3-6-18)9-13-30-12-1-14-32(28,29)15-11-24-10-8-17-4-7-19(26)20-21(17)31-22(27)25-20/h2-7,24,26H,1,8-15H2,(H,25,27)/f/h27H
InChI_3D	1S/C22H27FN2O5S2/c23-18-5-2-16(3-6-18)9-13-30-12-1-14-32(28,29)15-11-24-10-8-17-4-7-19(26)20-21(17)31-22(27)25-20/h2-7,24,26H,1,8-15H2,(H,25,27)
AuxInfo	1/1/N:16,2,3,1,5,6,4,15,14,17,18,20,19,21,22,7,8,11,10,9,12,13,30,24,23,27,28,25,26,29,31,32/E:(2,3)(5,6)(28,29)/F:m/E:m/CRV:32.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s2d3;s1;;s4d9;s5d6;d8s9;;s7;s8;;s15;;s14;s16;s16;s18;s9d13;s17s18;;;s10;s13;s19s20;s11;s12s13;s21s22d25d26;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s27;s28;/rC:0,1.0058,0;-8.6569,9.0113,0;-7.7894,10.5138,0;;-9.5274,9.5139,0;-8.6599,11.0164,0;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;-9.5333,10.519,0;1.736,1.0058,0;3.2858,.5023,0;-6.9262,9.0138,0;.868,2.5138,0;-3.4621,7.0138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-2.5961,6.5138,0;-.864,5.5138,0;2.6938,-.3125,0;.868,4.5138,0;-1.2301,6.8798,0;-2.2301,5.1478,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;-10.3993,11.019,0;2.6938,1.3169,0;-1.7301,6.0138,0;-.4337,1.2545,0;-8.6561,8.5113,0;-7.356,10.7632,0;-.4327,-.2506,0;-9.9597,9.2626,0;-8.6584,11.5164,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.368,2.5138,0;1.368,2.5138,0;-3.2121,7.4468,0;-3.7121,6.5808,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-5.8102,8.9468,0;-6.3102,8.0808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;-2.3461,6.9468,0;-2.8461,6.0808,0;-1.114,5.0808,0;-.614,5.9468,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL110314_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110314_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110314_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110314_t0.sdf