CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107609_p0_t1 (8127)

Formula C₂₁H₂₇N₂O₅S₂

MW 451.57

InChIKey HFTBZHCOVZZARE-WHDWFYRTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.5036

PSA 149.69

MR 121.679

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.3688

PM7_Total_Energy_ev -5140.06704

PM7_Electronic_Energy_ev -47710.20544

PM7_Dipole_Debye 16.96556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.246

PM7_LUMO_Energy_ev -3.155

PM7_COSMO_Area_square_ang 384.38

PM7_COSMO_Volue_cubic_ang 528.72

PM7_Electron_Affinity_ev 3.155

PM7_Ionization_Energy_ev 11.246

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -7.2005

PM7_Electronigativity_ev 7.2005

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 6.408008929674947

OPENEYE_Name 3-(2-benzyloxyethylsulfonyl)propyl-[2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl]ammonium

SMILES c1ccc(cc1)COCCS(=O)(=O)CCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O

Canonical_SMILES O=c1[nH]c2c(s1)c(ccc2O)CC[NH2+]CCCS(=O)(=O)CCOCc1ccccc1

InChI 1/C21H26N2O5S2/c24-18-8-7-17(20-19(18)23-21(25)29-20)9-11-22-10-4-13-30(26,27)14-12-28-15-16-5-2-1-3-6-16/h1-3,5-8,22,24H,4,9-15H2,(H,23,25)/p+1/fC21H27N2O5S2/h22-23H/q+1

InChI_3D 1S/C21H26N2O5S2/c24-18-8-7-17(20-19(18)23-21(25)29-20)9-11-22-10-4-13-30(26,27)14-12-28-15-16-5-2-1-3-6-16/h1-3,5-8,22,24H,4,9-15H2,(H,23,25)/p+1

AuxInfo 1/1/N:1,2,3,16,4,5,6,7,14,18,17,19,20,21,15,8,9,11,10,12,13,23,22,27,24,25,26,28,29,30/E:(2,3)(5,6)(26,27)/F:m/E:m/CRV:30.6/rA:57nCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s9;s8;;s14;s16;;s16;s19;s10s13;s17s18;d13;;;s11;s15s19;s12s13;s20s21d25d26;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s27;/rC:.868,15.5242,0;1.7355,15.0267,0;.0005,15.0267,0;1.7355,14.0215,0;.0005,14.0215,0;0,1.0058,0;;.868,13.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;.868,12.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.868,10.5138,0;.868,7.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;-.132,8.5138,0;1.868,8.5138,0;.8675,-1.4978,0;.868,11.5138,0;2.6938,1.3169,0;.868,8.5138,0;.868,16.0242,0;2.1682,15.2773,0;-.4321,15.2773,0;2.1693,13.7728,0;-.4332,13.7728,0;-.4337,1.2545,0;-.4327,-.2506,0;.368,2.5138,0;1.368,2.5138,0;1.368,12.5138,0;.368,12.5138,0;.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;.368,10.5138,0;1.368,10.5138,0;.368,7.5138,0;1.368,7.5138,0;1.368,9.5138,0;.368,9.5138,0;2.8483,-.788,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL107609_p0_t1;CHEMBL107609_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107609_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107609_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107609_p0_t1.sdf

Formula	C₂₁H₂₇N₂O₅S₂
MW	451.57
InChIKey	HFTBZHCOVZZARE-WHDWFYRTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.5036
PSA	149.69
MR	121.679
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.3688
PM7_Total_Energy_ev	-5140.06704
PM7_Electronic_Energy_ev	-47710.20544
PM7_Dipole_Debye	16.96556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.246
PM7_LUMO_Energy_ev	-3.155
PM7_COSMO_Area_square_ang	384.38
PM7_COSMO_Volue_cubic_ang	528.72
PM7_Electron_Affinity_ev	3.155
PM7_Ionization_Energy_ev	11.246
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-7.2005
PM7_Electronigativity_ev	7.2005
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	6.408008929674947
OPENEYE_Name	3-(2-benzyloxyethylsulfonyl)propyl-[2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl]ammonium
SMILES	c1ccc(cc1)COCCS(=O)(=O)CCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	O=c1[nH]c2c(s1)c(ccc2O)CC[NH2+]CCCS(=O)(=O)CCOCc1ccccc1
InChI	1/C21H26N2O5S2/c24-18-8-7-17(20-19(18)23-21(25)29-20)9-11-22-10-4-13-30(26,27)14-12-28-15-16-5-2-1-3-6-16/h1-3,5-8,22,24H,4,9-15H2,(H,23,25)/p+1/fC21H27N2O5S2/h22-23H/q+1
InChI_3D	1S/C21H26N2O5S2/c24-18-8-7-17(20-19(18)23-21(25)29-20)9-11-22-10-4-13-30(26,27)14-12-28-15-16-5-2-1-3-6-16/h1-3,5-8,22,24H,4,9-15H2,(H,23,25)/p+1
AuxInfo	1/1/N:1,2,3,16,4,5,6,7,14,18,17,19,20,21,15,8,9,11,10,12,13,23,22,27,24,25,26,28,29,30/E:(2,3)(5,6)(26,27)/F:m/E:m/CRV:30.6/rA:57nCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s9;s8;;s14;s16;;s16;s19;s10s13;s17s18;d13;;;s11;s15s19;s12s13;s20s21d25d26;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s27;/rC:.868,15.5242,0;1.7355,15.0267,0;.0005,15.0267,0;1.7355,14.0215,0;.0005,14.0215,0;0,1.0058,0;;.868,13.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;.868,12.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.868,10.5138,0;.868,7.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;-.132,8.5138,0;1.868,8.5138,0;.8675,-1.4978,0;.868,11.5138,0;2.6938,1.3169,0;.868,8.5138,0;.868,16.0242,0;2.1682,15.2773,0;-.4321,15.2773,0;2.1693,13.7728,0;-.4332,13.7728,0;-.4337,1.2545,0;-.4327,-.2506,0;.368,2.5138,0;1.368,2.5138,0;1.368,12.5138,0;.368,12.5138,0;.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;.368,10.5138,0;1.368,10.5138,0;.368,7.5138,0;1.368,7.5138,0;1.368,9.5138,0;.368,9.5138,0;2.8483,-.788,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL107609_p0_t1;CHEMBL107609_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107609_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107609_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107609_p0_t1.sdf