CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109488_p7 (10190)

Formula C₂₄H₂₈Cl₂N₃O₆S

MW 557.47

InChIKey UPSHVUWLOJPAAX-LQEYSJHANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.77

logP 4.9215

PSA 114.83

MR 144.009

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.51825

PM7_Total_Energy_ev -6360.77428

PM7_Electronic_Energy_ev -61887.02026

PM7_Dipole_Debye 14.01939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.142

PM7_LUMO_Energy_ev -3.533

PM7_COSMO_Area_square_ang 464.05

PM7_COSMO_Volue_cubic_ang 611.39

PM7_Electron_Affinity_ev 3.533

PM7_Ionization_Energy_ev 12.142

PM7_Energy_Gap_ev 8.609

PM7_Global_Hardness_ev 4.3045

PM7_Global_Softness_ev 0.23231501916598907

PM7_Chemical_Potential_ev -7.8375

PM7_Electronigativity_ev 7.8375

PM7_Back_Donation_Energy_ev -1.076125

PM7_Electrophilicity_ev 7.135138372633291

OPENEYE_Name 2,6-dichloro-3-[(4-isopropyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methoxy]-~{N}-(2-morpholin-4-ium-4-ylethyl)benzamide

SMILES c1cc(c2c(c1)S(=O)(=O)N(C2=O)COc3ccc(c(c3Cl)C(=O)NCC[NH+]4CCOCC4)Cl)C(C)C

Canonical_SMILES O=C(c1c(Cl)ccc(c1Cl)OCN1C(=O)c2c(S1(=O)=O)cccc2C(C)C)NCC[NH+]1CCOCC1

InChI 1/C24H27Cl2N3O6S/c1-15(2)16-4-3-5-19-20(16)24(31)29(36(19,32)33)14-35-18-7-6-17(25)21(22(18)26)23(30)27-8-9-28-10-12-34-13-11-28/h3-7,15H,8-14H2,1-2H3,(H,27,30)/p+1/fC24H28Cl2N3O6S/h27-28H/q+1

InChI_3D 1S/C24H27Cl2N3O6S/c1-15(2)16-4-3-5-19-20(16)24(31)29(36(19,32)33)14-35-18-7-6-17(25)21(22(18)26)23(30)27-8-9-28-10-12-34-13-11-28/h3-7,15H,8-14H2,1-2H3,(H,27,30)/p+1

AuxInfo 1/1/N:19,20,1,2,4,5,3,22,21,15,16,17,18,23,24,8,11,9,10,6,7,12,14,13,35,36,27,26,25,29,28,30,31,32,33,34/E:(1,2)(10,11)(12,13)(32,33)/F:m/E:m/CRV:36.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;d4s6;s5d7;s7d9;s6;s7;;;s15;s16;;;;s21;;s8s19s20;s13s23;s15s16s21;s14s22;d13;d14;;;s17s18;s9s23;s10s25d30d31;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;s27;s26;/rC:0,1.0058,0;;5.2807,-1.2328,0;.868,1.5137,0;5.7808,-2.0988,0;1.736,-.0013,0;7.2859,-1.2355,0;.868,-.4979,0;5.7858,-.3637,0;1.736,1.0058,0;6.7808,-2.1046,0;6.791,-.3607,0;2.6938,-.3126,0;8.2859,-1.2414,0;13.4813,-.06,0;12.3596,-1.3837,0;14.2481,-.7099,0;13.1264,-2.0335,0;-.1326,-1.4973,0;.8669,-2.4979,0;10.7909,-.39,0;9.7909,-.3841,0;4.2858,.5023,0;.8674,-1.4979,0;3.2858,.5022,0;12.5409,-.4002,0;8.7909,-.3783,0;3.0028,-1.2637,0;8.7808,-2.1103,0;2.2871,2.2304,0;3.5598,1.8168,0;14.0746,-1.6999,0;5.2858,.5023,0;2.6938,1.3168,0;7.277,-2.9728,0;7.2935,.5039,0;-.4337,1.2545,0;-.4327,-.2506,0;4.7807,-1.232,0;.868,2.0137,0;5.5295,-2.5311,0;13.2325,.3737,0;13.8655,.2599,0;12.107,-1.8152,0;11.8909,-1.2094,0;14.4994,-.2776,0;14.7178,-.8813,0;13.3726,-2.4687,0;12.7412,-2.3523,0;-.1328,-1.9973,0;-.1323,-.9973,0;-.6326,-1.4971,0;1.3669,-2.4982,0;.3669,-2.4976,0;.8666,-2.9979,0;10.7938,.11,0;10.788,-.89,0;9.788,-.8841,0;9.7938,.1159,0;4.2858,1.0023,0;4.2858,.0023,0;1.3674,-1.4982,0;8.5435,.0562,0;12.456,.0925,0;

Duplicates CHEMBL109488_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109488_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109488_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109488_p7.sdf

Formula	C₂₄H₂₈Cl₂N₃O₆S
MW	557.47
InChIKey	UPSHVUWLOJPAAX-LQEYSJHANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.77
logP	4.9215
PSA	114.83
MR	144.009
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.51825
PM7_Total_Energy_ev	-6360.77428
PM7_Electronic_Energy_ev	-61887.02026
PM7_Dipole_Debye	14.01939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.142
PM7_LUMO_Energy_ev	-3.533
PM7_COSMO_Area_square_ang	464.05
PM7_COSMO_Volue_cubic_ang	611.39
PM7_Electron_Affinity_ev	3.533
PM7_Ionization_Energy_ev	12.142
PM7_Energy_Gap_ev	8.609
PM7_Global_Hardness_ev	4.3045
PM7_Global_Softness_ev	0.23231501916598907
PM7_Chemical_Potential_ev	-7.8375
PM7_Electronigativity_ev	7.8375
PM7_Back_Donation_Energy_ev	-1.076125
PM7_Electrophilicity_ev	7.135138372633291
OPENEYE_Name	2,6-dichloro-3-[(4-isopropyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methoxy]-~{N}-(2-morpholin-4-ium-4-ylethyl)benzamide
SMILES	c1cc(c2c(c1)S(=O)(=O)N(C2=O)COc3ccc(c(c3Cl)C(=O)NCC[NH+]4CCOCC4)Cl)C(C)C
Canonical_SMILES	O=C(c1c(Cl)ccc(c1Cl)OCN1C(=O)c2c(S1(=O)=O)cccc2C(C)C)NCC[NH+]1CCOCC1
InChI	1/C24H27Cl2N3O6S/c1-15(2)16-4-3-5-19-20(16)24(31)29(36(19,32)33)14-35-18-7-6-17(25)21(22(18)26)23(30)27-8-9-28-10-12-34-13-11-28/h3-7,15H,8-14H2,1-2H3,(H,27,30)/p+1/fC24H28Cl2N3O6S/h27-28H/q+1
InChI_3D	1S/C24H27Cl2N3O6S/c1-15(2)16-4-3-5-19-20(16)24(31)29(36(19,32)33)14-35-18-7-6-17(25)21(22(18)26)23(30)27-8-9-28-10-12-34-13-11-28/h3-7,15H,8-14H2,1-2H3,(H,27,30)/p+1
AuxInfo	1/1/N:19,20,1,2,4,5,3,22,21,15,16,17,18,23,24,8,11,9,10,6,7,12,14,13,35,36,27,26,25,29,28,30,31,32,33,34/E:(1,2)(10,11)(12,13)(32,33)/F:m/E:m/CRV:36.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;d4s6;s5d7;s7d9;s6;s7;;;s15;s16;;;;s21;;s8s19s20;s13s23;s15s16s21;s14s22;d13;d14;;;s17s18;s9s23;s10s25d30d31;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;s27;s26;/rC:0,1.0058,0;;5.2807,-1.2328,0;.868,1.5137,0;5.7808,-2.0988,0;1.736,-.0013,0;7.2859,-1.2355,0;.868,-.4979,0;5.7858,-.3637,0;1.736,1.0058,0;6.7808,-2.1046,0;6.791,-.3607,0;2.6938,-.3126,0;8.2859,-1.2414,0;13.4813,-.06,0;12.3596,-1.3837,0;14.2481,-.7099,0;13.1264,-2.0335,0;-.1326,-1.4973,0;.8669,-2.4979,0;10.7909,-.39,0;9.7909,-.3841,0;4.2858,.5023,0;.8674,-1.4979,0;3.2858,.5022,0;12.5409,-.4002,0;8.7909,-.3783,0;3.0028,-1.2637,0;8.7808,-2.1103,0;2.2871,2.2304,0;3.5598,1.8168,0;14.0746,-1.6999,0;5.2858,.5023,0;2.6938,1.3168,0;7.277,-2.9728,0;7.2935,.5039,0;-.4337,1.2545,0;-.4327,-.2506,0;4.7807,-1.232,0;.868,2.0137,0;5.5295,-2.5311,0;13.2325,.3737,0;13.8655,.2599,0;12.107,-1.8152,0;11.8909,-1.2094,0;14.4994,-.2776,0;14.7178,-.8813,0;13.3726,-2.4687,0;12.7412,-2.3523,0;-.1328,-1.9973,0;-.1323,-.9973,0;-.6326,-1.4971,0;1.3669,-2.4982,0;.3669,-2.4976,0;.8666,-2.9979,0;10.7938,.11,0;10.788,-.89,0;9.788,-.8841,0;9.7938,.1159,0;4.2858,1.0023,0;4.2858,.0023,0;1.3674,-1.4982,0;8.5435,.0562,0;12.456,.0925,0;
Duplicates	CHEMBL109488_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109488_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109488_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109488_p7.sdf