CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109411_p7 (10109)

Formula C₂₄H₂₇Cl₂N₂O₇S

MW 558.45

InChIKey UEMIDZYBPBAFBL-OGCRDQOKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.23

logP 4.9576

PSA 112.03

MR 142.293

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.50665

PM7_Total_Energy_ev -6455.0695

PM7_Electronic_Energy_ev -55640.55825

PM7_Dipole_Debye 29.53622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.639

PM7_LUMO_Energy_ev -4.275

PM7_COSMO_Area_square_ang 521.95

PM7_COSMO_Volue_cubic_ang 609.5

PM7_Electron_Affinity_ev 4.275

PM7_Ionization_Energy_ev 11.639

PM7_Energy_Gap_ev 7.364

PM7_Global_Hardness_ev 3.682

PM7_Global_Softness_ev 0.27159152634437805

PM7_Chemical_Potential_ev -7.957

PM7_Electronigativity_ev 7.957

PM7_Back_Donation_Energy_ev -0.9205

PM7_Electrophilicity_ev 8.597752444323737

OPENEYE_Name 2-morpholin-4-ium-4-ylethyl 2,6-dichloro-4-[(4-isopropyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methoxy]benzoate

SMILES c1cc(c2c(c1)S(=O)(=O)N(C2=O)COc3cc(c(c(c3)Cl)C(=O)OCC[NH+]4CCOCC4)Cl)C(C)C

Canonical_SMILES O=C(c1c(Cl)cc(cc1Cl)OCN1C(=O)c2c(S1(=O)=O)cccc2C(C)C)OCC[NH+]1CCOCC1

InChI 1/C24H26Cl2N2O7S/c1-15(2)17-4-3-5-20-21(17)23(29)28(36(20,31)32)14-35-16-12-18(25)22(19(26)13-16)24(30)34-11-8-27-6-9-33-10-7-27/h3-5,12-13,15H,6-11,14H2,1-2H3/p+1/fC24H27Cl2N2O7S/h27H/q+1

InChI_3D 1S/C24H26Cl2N2O7S/c1-15(2)17-4-3-5-20-21(17)23(29)28(36(20,31)32)14-35-16-12-18(25)22(19(26)13-16)24(30)34-11-8-27-6-9-33-10-7-27/h3-5,12-13,15H,6-11,14H2,1-2H3/p+1

AuxInfo 1/1/N:19,20,1,2,3,15,16,21,17,18,22,4,5,23,24,9,8,11,12,10,6,7,13,14,35,36,26,25,27,28,29,30,31,33,32,34/E:(1,2)(6,7)(9,10)(12,13)(18,19)(25,26)(31,32)/F:m/E:m/CRV:36.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d6;d4s5;d3s6;s4d7;d5s7;s6;s7;;;s15;s16;;;;s21;;s8s19s20;s13s23;s15s16s21;d13;d14;;;s17s18;s9s23;s14s22;s10s25d29d30;s11;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;/rC:0,1.0058,0;;.868,1.5137,0;5.2871,-1.2305,0;6.791,-.3651,0;1.736,-.0013,0;6.7886,-2.1001,0;.868,-.4979,0;5.7858,-.3637,0;1.736,1.0058,0;5.7834,-2.0987,0;7.2975,-1.2333,0;2.6938,-.3126,0;7.2849,-2.9683,0;10.9115,-6.8715,0;9.2039,-6.5644,0;10.7336,-7.8608,0;9.026,-7.5538,0;-.1326,-1.4973,0;.8669,-2.4979,0;9.2773,-4.709,0;8.7811,-3.8408,0;4.2858,.5023,0;.8674,-1.4979,0;3.2858,.5022,0;10.1457,-6.2283,0;3.0028,-1.2637,0;6.7811,-3.8321,0;2.2871,2.2304,0;3.5598,1.8168,0;9.7899,-8.207,0;5.2858,.5023,0;8.2849,-2.9726,0;2.6938,1.3168,0;5.281,-2.9633,0;8.2975,-1.2347,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0137,0;4.7871,-1.2298,0;7.0404,.0683,0;11.1621,-6.4388,0;11.3809,-7.0436,0;8.7039,-6.5623,0;9.1197,-6.0716,0;11.2336,-7.8615,0;10.8207,-8.3532,0;8.7728,-7.985,0;8.5571,-7.3803,0;-.1328,-1.9973,0;-.1323,-.9973,0;-.6326,-1.4971,0;1.3669,-2.4982,0;.3669,-2.4976,0;.8666,-2.9979,0;9.7114,-4.4609,0;8.8432,-4.9571,0;8.347,-4.0889,0;9.2152,-3.5927,0;4.2858,1.0023,0;4.2858,.0023,0;1.3674,-1.4982,0;10.5295,-5.9079,0;

Duplicates CHEMBL109411_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109411_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109411_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109411_p7.sdf

Formula	C₂₄H₂₇Cl₂N₂O₇S
MW	558.45
InChIKey	UEMIDZYBPBAFBL-OGCRDQOKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.23
logP	4.9576
PSA	112.03
MR	142.293
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.50665
PM7_Total_Energy_ev	-6455.0695
PM7_Electronic_Energy_ev	-55640.55825
PM7_Dipole_Debye	29.53622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.639
PM7_LUMO_Energy_ev	-4.275
PM7_COSMO_Area_square_ang	521.95
PM7_COSMO_Volue_cubic_ang	609.5
PM7_Electron_Affinity_ev	4.275
PM7_Ionization_Energy_ev	11.639
PM7_Energy_Gap_ev	7.364
PM7_Global_Hardness_ev	3.682
PM7_Global_Softness_ev	0.27159152634437805
PM7_Chemical_Potential_ev	-7.957
PM7_Electronigativity_ev	7.957
PM7_Back_Donation_Energy_ev	-0.9205
PM7_Electrophilicity_ev	8.597752444323737
OPENEYE_Name	2-morpholin-4-ium-4-ylethyl 2,6-dichloro-4-[(4-isopropyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methoxy]benzoate
SMILES	c1cc(c2c(c1)S(=O)(=O)N(C2=O)COc3cc(c(c(c3)Cl)C(=O)OCC[NH+]4CCOCC4)Cl)C(C)C
Canonical_SMILES	O=C(c1c(Cl)cc(cc1Cl)OCN1C(=O)c2c(S1(=O)=O)cccc2C(C)C)OCC[NH+]1CCOCC1
InChI	1/C24H26Cl2N2O7S/c1-15(2)17-4-3-5-20-21(17)23(29)28(36(20,31)32)14-35-16-12-18(25)22(19(26)13-16)24(30)34-11-8-27-6-9-33-10-7-27/h3-5,12-13,15H,6-11,14H2,1-2H3/p+1/fC24H27Cl2N2O7S/h27H/q+1
InChI_3D	1S/C24H26Cl2N2O7S/c1-15(2)17-4-3-5-20-21(17)23(29)28(36(20,31)32)14-35-16-12-18(25)22(19(26)13-16)24(30)34-11-8-27-6-9-33-10-7-27/h3-5,12-13,15H,6-11,14H2,1-2H3/p+1
AuxInfo	1/1/N:19,20,1,2,3,15,16,21,17,18,22,4,5,23,24,9,8,11,12,10,6,7,13,14,35,36,26,25,27,28,29,30,31,33,32,34/E:(1,2)(6,7)(9,10)(12,13)(18,19)(25,26)(31,32)/F:m/E:m/CRV:36.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d6;d4s5;d3s6;s4d7;d5s7;s6;s7;;;s15;s16;;;;s21;;s8s19s20;s13s23;s15s16s21;d13;d14;;;s17s18;s9s23;s14s22;s10s25d29d30;s11;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;/rC:0,1.0058,0;;.868,1.5137,0;5.2871,-1.2305,0;6.791,-.3651,0;1.736,-.0013,0;6.7886,-2.1001,0;.868,-.4979,0;5.7858,-.3637,0;1.736,1.0058,0;5.7834,-2.0987,0;7.2975,-1.2333,0;2.6938,-.3126,0;7.2849,-2.9683,0;10.9115,-6.8715,0;9.2039,-6.5644,0;10.7336,-7.8608,0;9.026,-7.5538,0;-.1326,-1.4973,0;.8669,-2.4979,0;9.2773,-4.709,0;8.7811,-3.8408,0;4.2858,.5023,0;.8674,-1.4979,0;3.2858,.5022,0;10.1457,-6.2283,0;3.0028,-1.2637,0;6.7811,-3.8321,0;2.2871,2.2304,0;3.5598,1.8168,0;9.7899,-8.207,0;5.2858,.5023,0;8.2849,-2.9726,0;2.6938,1.3168,0;5.281,-2.9633,0;8.2975,-1.2347,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0137,0;4.7871,-1.2298,0;7.0404,.0683,0;11.1621,-6.4388,0;11.3809,-7.0436,0;8.7039,-6.5623,0;9.1197,-6.0716,0;11.2336,-7.8615,0;10.8207,-8.3532,0;8.7728,-7.985,0;8.5571,-7.3803,0;-.1328,-1.9973,0;-.1323,-.9973,0;-.6326,-1.4971,0;1.3669,-2.4982,0;.3669,-2.4976,0;.8666,-2.9979,0;9.7114,-4.4609,0;8.8432,-4.9571,0;8.347,-4.0889,0;9.2152,-3.5927,0;4.2858,1.0023,0;4.2858,.0023,0;1.3674,-1.4982,0;10.5295,-5.9079,0;
Duplicates	CHEMBL109411_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109411_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109411_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109411_p7.sdf