CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111732_p0_t1 (12807)

Formula C₂₄H₃₂N₃O₄S

MW 458.59

InChIKey XQAMTRGICPPPJO-SWOMSXLCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 1.4602

PSA 115.31

MR 130.326

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.44163

PM7_Total_Energy_ev -5290.73889

PM7_Electronic_Energy_ev -51744.66252

PM7_Dipole_Debye 16.43263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.26

PM7_LUMO_Energy_ev -3.159

PM7_COSMO_Area_square_ang 415.92

PM7_COSMO_Volue_cubic_ang 564.06

PM7_Electron_Affinity_ev 3.159

PM7_Ionization_Energy_ev 11.26

PM7_Energy_Gap_ev 8.101

PM7_Global_Hardness_ev 4.0505

PM7_Global_Softness_ev 0.2468831008517467

PM7_Chemical_Potential_ev -7.2095

PM7_Electronigativity_ev 7.2095

PM7_Back_Donation_Energy_ev -1.012625

PM7_Electrophilicity_ev 6.4161079187754595

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

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

Canonical_SMILES C[N@H+](CCc1ccc(c2c1sc(=O)[nH]2)O)CCN(C(=O)CCOCCc1ccccc1)C

InChI 1/C24H31N3O4S/c1-26(13-10-19-8-9-20(28)22-23(19)32-24(30)25-22)14-15-27(2)21(29)12-17-31-16-11-18-6-4-3-5-7-18/h3-9,28H,10-17H2,1-2H3,(H,25,30)/p+1/fC24H32N3O4S/h25-26H/q+1

InChI_3D 1S/C24H31N3O4S/c1-26(13-10-19-8-9-20(28)22-23(19)32-24(30)25-22)14-15-27(2)21(29)12-17-31-16-11-18-6-4-3-5-7-18/h3-9,28H,10-17H2,1-2H3,(H,25,30)/p+1

AuxInfo 1/1/N:16,15,1,2,3,4,5,6,7,18,17,19,21,22,20,23,24,8,9,11,14,10,12,13,25,27,26,30,29,28,31,32/E:(4,5)(6,7)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;;;s8;s9;s14;;s18;s20;s17;s19;s10s13;s14s15s20;s16s21s22;d13;d14;s11;s23s24;s12s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s30;/rC:.002,16.0242,0;.8695,15.5267,0;-.8655,15.5267,0;.8695,14.5215,0;-.8655,14.5215,0;0,1.0058,0;;.002,14.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.002,8.0138,0;1.734,8.0138,0;1.868,4.5138,0;.002,13.0138,0;.868,2.5138,0;.002,9.0138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.002,12.0138,0;.002,10.0138,0;2.6938,-.3125,0;.868,7.5138,0;.868,4.5138,0;4.2858,.5024,0;-.864,7.5138,0;.8675,-1.4978,0;.002,11.0138,0;2.6938,1.3169,0;.002,16.5242,0;1.3021,15.7773,0;-1.2982,15.7773,0;1.3032,14.2728,0;-1.2993,14.2728,0;-.4337,1.2545,0;-.4327,-.2506,0;1.484,8.4468,0;1.984,7.5808,0;2.167,8.2638,0;1.868,5.0138,0;1.868,4.0138,0;2.368,4.5138,0;.502,13.0138,0;-.498,13.0138,0;1.368,2.5138,0;.368,2.5138,0;-.498,9.0138,0;.502,9.0138,0;.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;.502,12.0138,0;-.498,12.0138,0;-.498,10.0138,0;.502,10.0138,0;2.8483,-.788,0;.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL111732_p0_t1;CHEMBL111732_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111732_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111732_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111732_p0_t1.sdf

Formula	C₂₄H₃₂N₃O₄S
MW	458.59
InChIKey	XQAMTRGICPPPJO-SWOMSXLCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	1.4602
PSA	115.31
MR	130.326
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.44163
PM7_Total_Energy_ev	-5290.73889
PM7_Electronic_Energy_ev	-51744.66252
PM7_Dipole_Debye	16.43263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.26
PM7_LUMO_Energy_ev	-3.159
PM7_COSMO_Area_square_ang	415.92
PM7_COSMO_Volue_cubic_ang	564.06
PM7_Electron_Affinity_ev	3.159
PM7_Ionization_Energy_ev	11.26
PM7_Energy_Gap_ev	8.101
PM7_Global_Hardness_ev	4.0505
PM7_Global_Softness_ev	0.2468831008517467
PM7_Chemical_Potential_ev	-7.2095
PM7_Electronigativity_ev	7.2095
PM7_Back_Donation_Energy_ev	-1.012625
PM7_Electrophilicity_ev	6.4161079187754595
OPENEYE_Name	(~{R})-2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-methyl-[2-[methyl-[3-(2-phenylethoxy)propanoyl]amino]ethyl]ammonium
SMILES	c1ccc(cc1)CCOCCC(=O)N(C)CC[NH+](C)CCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	C[N@H+](CCc1ccc(c2c1sc(=O)[nH]2)O)CCN(C(=O)CCOCCc1ccccc1)C
InChI	1/C24H31N3O4S/c1-26(13-10-19-8-9-20(28)22-23(19)32-24(30)25-22)14-15-27(2)21(29)12-17-31-16-11-18-6-4-3-5-7-18/h3-9,28H,10-17H2,1-2H3,(H,25,30)/p+1/fC24H32N3O4S/h25-26H/q+1
InChI_3D	1S/C24H31N3O4S/c1-26(13-10-19-8-9-20(28)22-23(19)32-24(30)25-22)14-15-27(2)21(29)12-17-31-16-11-18-6-4-3-5-7-18/h3-9,28H,10-17H2,1-2H3,(H,25,30)/p+1
AuxInfo	1/1/N:16,15,1,2,3,4,5,6,7,18,17,19,21,22,20,23,24,8,9,11,14,10,12,13,25,27,26,30,29,28,31,32/E:(4,5)(6,7)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;;;;s8;s9;s14;;s18;s20;s17;s19;s10s13;s14s15s20;s16s21s22;d13;d14;s11;s23s24;s12s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s30;/rC:.002,16.0242,0;.8695,15.5267,0;-.8655,15.5267,0;.8695,14.5215,0;-.8655,14.5215,0;0,1.0058,0;;.002,14.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.002,8.0138,0;1.734,8.0138,0;1.868,4.5138,0;.002,13.0138,0;.868,2.5138,0;.002,9.0138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.002,12.0138,0;.002,10.0138,0;2.6938,-.3125,0;.868,7.5138,0;.868,4.5138,0;4.2858,.5024,0;-.864,7.5138,0;.8675,-1.4978,0;.002,11.0138,0;2.6938,1.3169,0;.002,16.5242,0;1.3021,15.7773,0;-1.2982,15.7773,0;1.3032,14.2728,0;-1.2993,14.2728,0;-.4337,1.2545,0;-.4327,-.2506,0;1.484,8.4468,0;1.984,7.5808,0;2.167,8.2638,0;1.868,5.0138,0;1.868,4.0138,0;2.368,4.5138,0;.502,13.0138,0;-.498,13.0138,0;1.368,2.5138,0;.368,2.5138,0;-.498,9.0138,0;.502,9.0138,0;.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;.502,12.0138,0;-.498,12.0138,0;-.498,10.0138,0;.502,10.0138,0;2.8483,-.788,0;.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL111732_p0_t1;CHEMBL111732_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111732_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111732_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111732_p0_t1.sdf