CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110855_p0_t1 (11753)

Formula C₂₄H₃₃N₂O₄S

MW 445.6

InChIKey FMZNULNMAWWOGP-DEQFUBFONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 15

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 3.55

logP 2.4085

PSA 104.23

MR 128.315

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.35983

PM7_Total_Energy_ev -5117.37867

PM7_Electronic_Energy_ev -47999.39535

PM7_Dipole_Debye 14.05341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.453

PM7_LUMO_Energy_ev -3.495

PM7_COSMO_Area_square_ang 436.62

PM7_COSMO_Volue_cubic_ang 576.49

PM7_Electron_Affinity_ev 3.495

PM7_Ionization_Energy_ev 11.453

PM7_Energy_Gap_ev 7.958

PM7_Global_Hardness_ev 3.979

PM7_Global_Softness_ev 0.25131942699170645

PM7_Chemical_Potential_ev -7.474

PM7_Electronigativity_ev 7.474

PM7_Back_Donation_Energy_ev -0.99475

PM7_Electrophilicity_ev 7.0194365418446845

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

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

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

InChI 1/C24H32N2O4S/c1-2-26(14-11-20-9-10-21(27)22-23(20)31-24(28)25-22)13-6-15-29-17-18-30-16-12-19-7-4-3-5-8-19/h3-5,7-10,27H,2,6,11-18H2,1H3,(H,25,28)/p+1/fC24H33N2O4S/h25-26H/q+1

InChI_3D 1S/C24H32N2O4S/c1-2-26(14-11-20-9-10-21(27)22-23(20)31-24(28)25-22)13-6-15-29-17-18-30-16-12-19-7-4-3-5-8-19/h3-5,7-10,27H,2,6,11-18H2,1H3,(H,25,28)/p+1

AuxInfo 1/1/N:14,18,1,2,3,17,4,5,6,7,16,15,20,19,22,21,24,23,8,9,11,10,12,13,25,26,28,27,30,29,31/E:(4,5)(7,8)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;s8;s9;;s14;s16;s17;s15;s17;;s23;s10s13;s18s19s20;d13;s11;s21s23;s22s24;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;s26;s28;/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;2.868,4.5138,0;.868,13.5138,0;.868,2.5138,0;.868,6.5138,0;1.868,4.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,7.5138,0;.868,10.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;.8675,-1.4978,0;.868,11.5138,0;.868,8.5138,0;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;2.868,5.0138,0;2.868,4.0138,0;3.368,4.5138,0;1.368,13.5138,0;.368,13.5138,0;1.368,2.5138,0;.368,2.5138,0;.368,6.5138,0;1.368,6.5138,0;1.868,4.0138,0;1.868,5.0138,0;.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;.368,7.5138,0;1.368,7.5138,0;.368,10.5138,0;1.368,10.5138,0;1.368,9.5138,0;.368,9.5138,0;2.8483,-.788,0;.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL110855_p0_t1;CHEMBL110855_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110855_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110855_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110855_p0_t1.sdf

Formula	C₂₄H₃₃N₂O₄S
MW	445.6
InChIKey	FMZNULNMAWWOGP-DEQFUBFONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	15
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	3.55
logP	2.4085
PSA	104.23
MR	128.315
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.35983
PM7_Total_Energy_ev	-5117.37867
PM7_Electronic_Energy_ev	-47999.39535
PM7_Dipole_Debye	14.05341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.453
PM7_LUMO_Energy_ev	-3.495
PM7_COSMO_Area_square_ang	436.62
PM7_COSMO_Volue_cubic_ang	576.49
PM7_Electron_Affinity_ev	3.495
PM7_Ionization_Energy_ev	11.453
PM7_Energy_Gap_ev	7.958
PM7_Global_Hardness_ev	3.979
PM7_Global_Softness_ev	0.25131942699170645
PM7_Chemical_Potential_ev	-7.474
PM7_Electronigativity_ev	7.474
PM7_Back_Donation_Energy_ev	-0.99475
PM7_Electrophilicity_ev	7.0194365418446845
OPENEYE_Name	(~{R})-ethyl-[2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl]-[3-[2-(2-phenylethoxy)ethoxy]propyl]ammonium
SMILES	c1ccc(cc1)CCOCCOCCC[NH+](CC)CCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	CC[N@H+](CCc1ccc(c2c1sc(=O)[nH]2)O)CCCOCCOCCc1ccccc1
InChI	1/C24H32N2O4S/c1-2-26(14-11-20-9-10-21(27)22-23(20)31-24(28)25-22)13-6-15-29-17-18-30-16-12-19-7-4-3-5-8-19/h3-5,7-10,27H,2,6,11-18H2,1H3,(H,25,28)/p+1/fC24H33N2O4S/h25-26H/q+1
InChI_3D	1S/C24H32N2O4S/c1-2-26(14-11-20-9-10-21(27)22-23(20)31-24(28)25-22)13-6-15-29-17-18-30-16-12-19-7-4-3-5-8-19/h3-5,7-10,27H,2,6,11-18H2,1H3,(H,25,28)/p+1
AuxInfo	1/1/N:14,18,1,2,3,17,4,5,6,7,16,15,20,19,22,21,24,23,8,9,11,10,12,13,25,26,28,27,30,29,31/E:(4,5)(7,8)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;s8;s9;;s14;s16;s17;s15;s17;;s23;s10s13;s18s19s20;d13;s11;s21s23;s22s24;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;s26;s28;/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;2.868,4.5138,0;.868,13.5138,0;.868,2.5138,0;.868,6.5138,0;1.868,4.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,7.5138,0;.868,10.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;.8675,-1.4978,0;.868,11.5138,0;.868,8.5138,0;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;2.868,5.0138,0;2.868,4.0138,0;3.368,4.5138,0;1.368,13.5138,0;.368,13.5138,0;1.368,2.5138,0;.368,2.5138,0;.368,6.5138,0;1.368,6.5138,0;1.868,4.0138,0;1.868,5.0138,0;.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;.368,7.5138,0;1.368,7.5138,0;.368,10.5138,0;1.368,10.5138,0;1.368,9.5138,0;.368,9.5138,0;2.8483,-.788,0;.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL110855_p0_t1;CHEMBL110855_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110855_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110855_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110855_p0_t1.sdf