CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111570_p0_t1 (12617)

Formula C₂₈H₃₄N₃O₅S₃

MW 588.77

InChIKey JPSDRNMLHOMLSM-QSZXRQFFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 17

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.87

logP 4.7383

PSA 187.02

MR 162.227

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.13293

PM7_Total_Energy_ev -6457.31664

PM7_Electronic_Energy_ev -70242.86623

PM7_Dipole_Debye 16.48786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.042

PM7_LUMO_Energy_ev -3.923

PM7_COSMO_Area_square_ang 457.56

PM7_COSMO_Volue_cubic_ang 716.93

PM7_Electron_Affinity_ev 3.923

PM7_Ionization_Energy_ev 11.042

PM7_Energy_Gap_ev 7.119

PM7_Global_Hardness_ev 3.5595

PM7_Global_Softness_ev 0.2809383340356792

PM7_Chemical_Potential_ev -7.4825

PM7_Electronigativity_ev 7.4825

PM7_Back_Donation_Energy_ev -0.889875

PM7_Electrophilicity_ev 7.864560507093693

OPENEYE_Name 2-[3-[2-[4-(benzenesulfonamido)phenyl]ethoxy]propylsulfanyl]ethyl-[2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl]ammonium

SMILES c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)CCOCCCSCC[NH2+]CCc3ccc(c4c3sc(=O)[nH]4)O

Canonical_SMILES O=c1[nH]c2c(s1)c(ccc2O)CC[NH2+]CCSCCCOCCc1ccc(cc1)NS(=O)(=O)c1ccccc1

InChI 1/C28H33N3O5S3/c32-25-12-9-22(27-26(25)30-28(33)38-27)13-15-29-16-20-37-19-4-17-36-18-14-21-7-10-23(11-8-21)31-39(34,35)24-5-2-1-3-6-24/h1-3,5-12,29,31-32H,4,13-20H2,(H,30,33)/p+1/fC28H34N3O5S3/h29-30H/q+1

InChI_3D 1S/C28H33N3O5S3/c32-25-12-9-22(27-26(25)30-28(33)38-27)13-15-29-16-20-37-19-4-17-36-18-14-21-7-10-23(11-8-21)31-39(34,35)24-5-2-1-3-6-24/h1-3,5-12,29,31-32H,4,13-20H2,(H,30,33)/p+1

AuxInfo 1/1/N:1,2,3,22,10,11,4,5,6,7,8,9,21,20,23,24,26,25,27,28,12,13,15,18,16,14,17,19,31,29,30,35,32,33,34,36,38,37,39/E:(2,3)(5,6)(7,8)(10,11)(34,35)/F:m/E:m/CRV:39.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;d6;s2;d3;s4d5;s6;;s7d8;s9d14;d13s14;d10s11;;s12;s13;;s21;;s20;s22;s22;s24;s14s19;s15;s23s24;d19;;;s16;s25s26;s17s19;s27s28;s18s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s35;/rC:-2.6051,20.2794,0;-1.7405,20.7819,0;-2.608,19.2794,0;.0005,15.0113,0;1.7355,15.0113,0;0,1.0058,0;.0005,16.0165,0;1.7355,16.0165,0;;-.87,20.2793,0;-1.7375,18.7768,0;.868,14.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,16.5242,0;.868,-.4978,0;1.736,1.0058,0;-.864,19.2742,0;3.2858,.5023,0;.868,13.5138,0;.868,2.5138,0;.868,9.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;.868,8.5138,0;.868,6.5138,0;2.6938,-.3125,0;.868,18.2742,0;.868,4.5138,0;4.2858,.5024,0;.502,19.6402,0;-.498,17.9082,0;.8675,-1.4978,0;.868,11.5138,0;2.6938,1.3169,0;.868,7.5138,0;.002,18.7742,0;-3.0381,20.5294,0;-1.7412,21.2819,0;-3.0414,19.03,0;-.4321,14.7607,0;2.1682,14.7607,0;-.4337,1.2545,0;-.4332,16.2652,0;2.1693,16.2652,0;-.4327,-.2506,0;-.4377,20.5306,0;-1.739,18.2768,0;1.368,13.5138,0;.368,13.5138,0;.368,2.5138,0;1.368,2.5138,0;1.368,9.5138,0;.368,9.5138,0;.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;.368,10.5138,0;1.368,10.5138,0;1.368,8.5138,0;.368,8.5138,0;.368,6.5138,0;1.368,6.5138,0;2.8483,-.788,0;1.301,18.5242,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL111570_p0_t1;CHEMBL111570_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111570_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111570_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111570_p0_t1.sdf

Formula	C₂₈H₃₄N₃O₅S₃
MW	588.77
InChIKey	JPSDRNMLHOMLSM-QSZXRQFFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	17
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.87
logP	4.7383
PSA	187.02
MR	162.227
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.13293
PM7_Total_Energy_ev	-6457.31664
PM7_Electronic_Energy_ev	-70242.86623
PM7_Dipole_Debye	16.48786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.042
PM7_LUMO_Energy_ev	-3.923
PM7_COSMO_Area_square_ang	457.56
PM7_COSMO_Volue_cubic_ang	716.93
PM7_Electron_Affinity_ev	3.923
PM7_Ionization_Energy_ev	11.042
PM7_Energy_Gap_ev	7.119
PM7_Global_Hardness_ev	3.5595
PM7_Global_Softness_ev	0.2809383340356792
PM7_Chemical_Potential_ev	-7.4825
PM7_Electronigativity_ev	7.4825
PM7_Back_Donation_Energy_ev	-0.889875
PM7_Electrophilicity_ev	7.864560507093693
OPENEYE_Name	2-[3-[2-[4-(benzenesulfonamido)phenyl]ethoxy]propylsulfanyl]ethyl-[2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl]ammonium
SMILES	c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)CCOCCCSCC[NH2+]CCc3ccc(c4c3sc(=O)[nH]4)O
Canonical_SMILES	O=c1[nH]c2c(s1)c(ccc2O)CC[NH2+]CCSCCCOCCc1ccc(cc1)NS(=O)(=O)c1ccccc1
InChI	1/C28H33N3O5S3/c32-25-12-9-22(27-26(25)30-28(33)38-27)13-15-29-16-20-37-19-4-17-36-18-14-21-7-10-23(11-8-21)31-39(34,35)24-5-2-1-3-6-24/h1-3,5-12,29,31-32H,4,13-20H2,(H,30,33)/p+1/fC28H34N3O5S3/h29-30H/q+1
InChI_3D	1S/C28H33N3O5S3/c32-25-12-9-22(27-26(25)30-28(33)38-27)13-15-29-16-20-37-19-4-17-36-18-14-21-7-10-23(11-8-21)31-39(34,35)24-5-2-1-3-6-24/h1-3,5-12,29,31-32H,4,13-20H2,(H,30,33)/p+1
AuxInfo	1/1/N:1,2,3,22,10,11,4,5,6,7,8,9,21,20,23,24,26,25,27,28,12,13,15,18,16,14,17,19,31,29,30,35,32,33,34,36,38,37,39/E:(2,3)(5,6)(7,8)(10,11)(34,35)/F:m/E:m/CRV:39.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;d6;s2;d3;s4d5;s6;;s7d8;s9d14;d13s14;d10s11;;s12;s13;;s21;;s20;s22;s22;s24;s14s19;s15;s23s24;d19;;;s16;s25s26;s17s19;s27s28;s18s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s35;/rC:-2.6051,20.2794,0;-1.7405,20.7819,0;-2.608,19.2794,0;.0005,15.0113,0;1.7355,15.0113,0;0,1.0058,0;.0005,16.0165,0;1.7355,16.0165,0;;-.87,20.2793,0;-1.7375,18.7768,0;.868,14.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,16.5242,0;.868,-.4978,0;1.736,1.0058,0;-.864,19.2742,0;3.2858,.5023,0;.868,13.5138,0;.868,2.5138,0;.868,9.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;.868,8.5138,0;.868,6.5138,0;2.6938,-.3125,0;.868,18.2742,0;.868,4.5138,0;4.2858,.5024,0;.502,19.6402,0;-.498,17.9082,0;.8675,-1.4978,0;.868,11.5138,0;2.6938,1.3169,0;.868,7.5138,0;.002,18.7742,0;-3.0381,20.5294,0;-1.7412,21.2819,0;-3.0414,19.03,0;-.4321,14.7607,0;2.1682,14.7607,0;-.4337,1.2545,0;-.4332,16.2652,0;2.1693,16.2652,0;-.4327,-.2506,0;-.4377,20.5306,0;-1.739,18.2768,0;1.368,13.5138,0;.368,13.5138,0;.368,2.5138,0;1.368,2.5138,0;1.368,9.5138,0;.368,9.5138,0;.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;.368,10.5138,0;1.368,10.5138,0;1.368,8.5138,0;.368,8.5138,0;.368,6.5138,0;1.368,6.5138,0;2.8483,-.788,0;1.301,18.5242,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL111570_p0_t1;CHEMBL111570_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111570_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111570_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111570_p0_t1.sdf