CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110940_p0_t1 (11846)

Formula C₂₅H₃₅N₂O₄S

MW 459.62

InChIKey JMHOITCKDLKXGN-LZWXVMIFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 16

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 2.7986

PSA 104.23

MR 133.122

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.06572

PM7_Total_Energy_ev -5267.29075

PM7_Electronic_Energy_ev -50648.88726

PM7_Dipole_Debye 17.23879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.049

PM7_LUMO_Energy_ev -3.594

PM7_COSMO_Area_square_ang 444.68

PM7_COSMO_Volue_cubic_ang 598.04

PM7_Electron_Affinity_ev 3.594

PM7_Ionization_Energy_ev 11.049

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -7.3215

PM7_Electronigativity_ev 7.3215

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 7.1903906438631795

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

SMILES c1ccc(cc1)CCOCCOCCC[NH+](CCc2ccc(c3c2sc(=O)[nH]3)O)CCC

Canonical_SMILES CCC[N@@H+](CCc1ccc(c2c1sc(=O)[nH]2)O)CCCOCCOCCc1ccccc1

InChI 1/C25H34N2O4S/c1-2-13-27(15-11-21-9-10-22(28)23-24(21)32-25(29)26-23)14-6-16-30-18-19-31-17-12-20-7-4-3-5-8-20/h3-5,7-10,28H,2,6,11-19H2,1H3,(H,26,29)/p+1/fC25H35N2O4S/h26-27H/q+1

InChI_3D 1S/C25H34N2O4S/c1-2-13-27(15-11-21-9-10-22(28)23-24(21)32-25(29)26-23)14-6-16-30-18-19-31-17-12-20-7-4-3-5-8-20/h3-5,7-10,28H,2,6,11-19H2,1H3,(H,26,29)/p+1

AuxInfo 1/1/N:14,17,1,2,3,18,4,5,6,7,16,15,20,21,19,23,22,25,24,8,9,11,10,12,13,26,27,29,28,31,30,32/E:(4,5)(7,8)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;s8;s9;s14;;s16;s17;s18;s15;s18;;s24;s10s13;s19s20s21;d13;s11;s22s24;s23s25;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:12.8784,4.5138,0;12.3809,3.6463,0;12.3809,5.3813,0;11.3757,3.6463,0;11.3757,5.3813,0;0,1.0058,0;;10.868,4.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-2.132,4.5138,0;9.868,4.5138,0;.868,2.5138,0;-1.132,4.5138,0;2.868,4.5138,0;.868,3.5138,0;-.132,4.5138,0;1.868,4.5138,0;8.868,4.5138,0;3.868,4.5138,0;6.868,4.5138,0;5.868,4.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;.8675,-1.4978,0;7.868,4.5138,0;4.868,4.5138,0;2.6938,1.3169,0;13.3784,4.5138,0;12.6315,3.2136,0;12.6315,5.8139,0;11.127,3.2125,0;11.127,5.815,0;-.4337,1.2545,0;-.4327,-.2506,0;-2.132,5.0138,0;-2.132,4.0138,0;-2.632,4.5138,0;9.868,4.0138,0;9.868,5.0138,0;.368,2.5138,0;1.368,2.5138,0;-1.132,5.0138,0;-1.132,4.0138,0;2.868,5.0138,0;2.868,4.0138,0;.368,3.5138,0;1.368,3.5138,0;-.132,5.0138,0;-.132,4.0138,0;1.868,4.0138,0;1.868,5.0138,0;8.868,4.0138,0;8.868,5.0138,0;3.868,5.0138,0;3.868,4.0138,0;6.868,5.0138,0;6.868,4.0138,0;5.868,4.0138,0;5.868,5.0138,0;2.8483,-.788,0;.868,5.0138,0;1.3004,-1.748,0;

Duplicates CHEMBL110940_p0_t1;CHEMBL110940_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110940_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110940_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110940_p0_t1.sdf

Formula	C₂₅H₃₅N₂O₄S
MW	459.62
InChIKey	JMHOITCKDLKXGN-LZWXVMIFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	16
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	2.7986
PSA	104.23
MR	133.122
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.06572
PM7_Total_Energy_ev	-5267.29075
PM7_Electronic_Energy_ev	-50648.88726
PM7_Dipole_Debye	17.23879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.049
PM7_LUMO_Energy_ev	-3.594
PM7_COSMO_Area_square_ang	444.68
PM7_COSMO_Volue_cubic_ang	598.04
PM7_Electron_Affinity_ev	3.594
PM7_Ionization_Energy_ev	11.049
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-7.3215
PM7_Electronigativity_ev	7.3215
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	7.1903906438631795
OPENEYE_Name	(~{S})-2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[3-[2-(2-phenylethoxy)ethoxy]propyl]-propyl-ammonium
SMILES	c1ccc(cc1)CCOCCOCCC[NH+](CCc2ccc(c3c2sc(=O)[nH]3)O)CCC
Canonical_SMILES	CCC[N@@H+](CCc1ccc(c2c1sc(=O)[nH]2)O)CCCOCCOCCc1ccccc1
InChI	1/C25H34N2O4S/c1-2-13-27(15-11-21-9-10-22(28)23-24(21)32-25(29)26-23)14-6-16-30-18-19-31-17-12-20-7-4-3-5-8-20/h3-5,7-10,28H,2,6,11-19H2,1H3,(H,26,29)/p+1/fC25H35N2O4S/h26-27H/q+1
InChI_3D	1S/C25H34N2O4S/c1-2-13-27(15-11-21-9-10-22(28)23-24(21)32-25(29)26-23)14-6-16-30-18-19-31-17-12-20-7-4-3-5-8-20/h3-5,7-10,28H,2,6,11-19H2,1H3,(H,26,29)/p+1
AuxInfo	1/1/N:14,17,1,2,3,18,4,5,6,7,16,15,20,21,19,23,22,25,24,8,9,11,10,12,13,26,27,29,28,31,30,32/E:(4,5)(7,8)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;s8;s9;s14;;s16;s17;s18;s15;s18;;s24;s10s13;s19s20s21;d13;s11;s22s24;s23s25;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:12.8784,4.5138,0;12.3809,3.6463,0;12.3809,5.3813,0;11.3757,3.6463,0;11.3757,5.3813,0;0,1.0058,0;;10.868,4.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-2.132,4.5138,0;9.868,4.5138,0;.868,2.5138,0;-1.132,4.5138,0;2.868,4.5138,0;.868,3.5138,0;-.132,4.5138,0;1.868,4.5138,0;8.868,4.5138,0;3.868,4.5138,0;6.868,4.5138,0;5.868,4.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;.8675,-1.4978,0;7.868,4.5138,0;4.868,4.5138,0;2.6938,1.3169,0;13.3784,4.5138,0;12.6315,3.2136,0;12.6315,5.8139,0;11.127,3.2125,0;11.127,5.815,0;-.4337,1.2545,0;-.4327,-.2506,0;-2.132,5.0138,0;-2.132,4.0138,0;-2.632,4.5138,0;9.868,4.0138,0;9.868,5.0138,0;.368,2.5138,0;1.368,2.5138,0;-1.132,5.0138,0;-1.132,4.0138,0;2.868,5.0138,0;2.868,4.0138,0;.368,3.5138,0;1.368,3.5138,0;-.132,5.0138,0;-.132,4.0138,0;1.868,4.0138,0;1.868,5.0138,0;8.868,4.0138,0;8.868,5.0138,0;3.868,5.0138,0;3.868,4.0138,0;6.868,5.0138,0;6.868,4.0138,0;5.868,4.0138,0;5.868,5.0138,0;2.8483,-.788,0;.868,5.0138,0;1.3004,-1.748,0;
Duplicates	CHEMBL110940_p0_t1;CHEMBL110940_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110940_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110940_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110940_p0_t1.sdf