CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110147_p0_t1 (10946)

Formula C₂₂H₃₀N₃O₅S₃

MW 512.68

InChIKey QPINDZVKBGVULS-AUQQKJJUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 16

Unbranched_Chain 7

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 1.98

logP 2.9912

PSA 187.02

MR 136.043

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.53754

PM7_Total_Energy_ev -5666.30335

PM7_Electronic_Energy_ev -56123.82579

PM7_Dipole_Debye 10.86204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.6

PM7_LUMO_Energy_ev -4.196

PM7_COSMO_Area_square_ang 413.25

PM7_COSMO_Volue_cubic_ang 597.11

PM7_Electron_Affinity_ev 4.196

PM7_Ionization_Energy_ev 11.6

PM7_Energy_Gap_ev 7.404

PM7_Global_Hardness_ev 3.702

PM7_Global_Softness_ev 0.2701242571582928

PM7_Chemical_Potential_ev -7.898

PM7_Electronigativity_ev 7.898

PM7_Back_Donation_Energy_ev -0.9255

PM7_Electrophilicity_ev 8.424960021609941

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

SMILES c1ccc(cc1)SCCOCCNS(=O)(=O)CCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O

Canonical_SMILES O=c1[nH]c2c(s1)c(ccc2O)CC[NH2+]CCCS(=O)(=O)NCCOCCSc1ccccc1

InChI 1/C22H29N3O5S3/c26-19-8-7-17(21-20(19)25-22(27)32-21)9-11-23-10-4-16-33(28,29)24-12-13-30-14-15-31-18-5-2-1-3-6-18/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/p+1/fC22H30N3O5S3/h23,25H/q+1

InChI_3D 1S/C22H29N3O5S3/c26-19-8-7-17(21-20(19)25-22(27)32-21)9-11-23-10-4-16-33(28,29)24-12-13-30-14-15-31-18-5-2-1-3-6-18/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/p+1

AuxInfo 1/1/N:1,2,3,15,6,7,4,5,14,18,17,16,19,20,21,22,8,12,10,9,11,13,25,24,23,29,26,27,28,30,32,31,33/E:(2,3)(5,6)(28,29)/F:m/E:m/CRV:33.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d8s9;d6s7;;s8;;;s14;s15;s16;;s20;s15;s9s13;s16;s17s18;d13;;;s10;s19s20;s11s13;s12s21;s22s24d27d28;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s29;/rC:8.6712,11.0086,0;7.8066,10.5061,0;8.6741,12.0086,0;0,1.0058,0;;6.9361,11.0087,0;7.8036,12.5112,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;6.9302,12.0138,0;3.2858,.5023,0;.868,2.5138,0;.868,6.5138,0;1.734,10.0138,0;.868,3.5138,0;.868,5.5138,0;2.6001,10.5138,0;4.3321,11.5138,0;5.1981,12.0138,0;.868,7.5138,0;2.6938,-.3125,0;.868,9.5138,0;.868,4.5138,0;4.2858,.5024,0;-.132,8.5138,0;1.868,8.5138,0;.8675,-1.4978,0;3.4661,11.0138,0;2.6938,1.3169,0;6.0642,12.5138,0;.868,8.5138,0;9.1043,10.7586,0;7.8074,10.0061,0;9.1075,12.258,0;-.4337,1.2545,0;-.4327,-.2506,0;6.5038,10.7574,0;7.8051,13.0112,0;.368,2.5138,0;1.368,2.5138,0;.368,6.5138,0;1.368,6.5138,0;1.984,9.5808,0;1.484,10.4468,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;2.3501,10.9468,0;2.8501,10.0808,0;4.5821,11.0808,0;4.0821,11.9468,0;4.9481,12.4468,0;5.4481,11.5808,0;.368,7.5138,0;1.368,7.5138,0;2.8483,-.788,0;.435,9.7638,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL110147_p0_t1;CHEMBL110147_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110147_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110147_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110147_p0_t1.sdf

Formula	C₂₂H₃₀N₃O₅S₃
MW	512.68
InChIKey	QPINDZVKBGVULS-AUQQKJJUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	16
Unbranched_Chain	7
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	1.98
logP	2.9912
PSA	187.02
MR	136.043
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.53754
PM7_Total_Energy_ev	-5666.30335
PM7_Electronic_Energy_ev	-56123.82579
PM7_Dipole_Debye	10.86204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.6
PM7_LUMO_Energy_ev	-4.196
PM7_COSMO_Area_square_ang	413.25
PM7_COSMO_Volue_cubic_ang	597.11
PM7_Electron_Affinity_ev	4.196
PM7_Ionization_Energy_ev	11.6
PM7_Energy_Gap_ev	7.404
PM7_Global_Hardness_ev	3.702
PM7_Global_Softness_ev	0.2701242571582928
PM7_Chemical_Potential_ev	-7.898
PM7_Electronigativity_ev	7.898
PM7_Back_Donation_Energy_ev	-0.9255
PM7_Electrophilicity_ev	8.424960021609941
OPENEYE_Name	2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[3-[2-(2-phenylsulfanylethoxy)ethylsulfamoyl]propyl]ammonium
SMILES	c1ccc(cc1)SCCOCCNS(=O)(=O)CCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	O=c1[nH]c2c(s1)c(ccc2O)CC[NH2+]CCCS(=O)(=O)NCCOCCSc1ccccc1
InChI	1/C22H29N3O5S3/c26-19-8-7-17(21-20(19)25-22(27)32-21)9-11-23-10-4-16-33(28,29)24-12-13-30-14-15-31-18-5-2-1-3-6-18/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/p+1/fC22H30N3O5S3/h23,25H/q+1
InChI_3D	1S/C22H29N3O5S3/c26-19-8-7-17(21-20(19)25-22(27)32-21)9-11-23-10-4-16-33(28,29)24-12-13-30-14-15-31-18-5-2-1-3-6-18/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/p+1
AuxInfo	1/1/N:1,2,3,15,6,7,4,5,14,18,17,16,19,20,21,22,8,12,10,9,11,13,25,24,23,29,26,27,28,30,32,31,33/E:(2,3)(5,6)(28,29)/F:m/E:m/CRV:33.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d8s9;d6s7;;s8;;;s14;s15;s16;;s20;s15;s9s13;s16;s17s18;d13;;;s10;s19s20;s11s13;s12s21;s22s24d27d28;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s29;/rC:8.6712,11.0086,0;7.8066,10.5061,0;8.6741,12.0086,0;0,1.0058,0;;6.9361,11.0087,0;7.8036,12.5112,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;6.9302,12.0138,0;3.2858,.5023,0;.868,2.5138,0;.868,6.5138,0;1.734,10.0138,0;.868,3.5138,0;.868,5.5138,0;2.6001,10.5138,0;4.3321,11.5138,0;5.1981,12.0138,0;.868,7.5138,0;2.6938,-.3125,0;.868,9.5138,0;.868,4.5138,0;4.2858,.5024,0;-.132,8.5138,0;1.868,8.5138,0;.8675,-1.4978,0;3.4661,11.0138,0;2.6938,1.3169,0;6.0642,12.5138,0;.868,8.5138,0;9.1043,10.7586,0;7.8074,10.0061,0;9.1075,12.258,0;-.4337,1.2545,0;-.4327,-.2506,0;6.5038,10.7574,0;7.8051,13.0112,0;.368,2.5138,0;1.368,2.5138,0;.368,6.5138,0;1.368,6.5138,0;1.984,9.5808,0;1.484,10.4468,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;2.3501,10.9468,0;2.8501,10.0808,0;4.5821,11.0808,0;4.0821,11.9468,0;4.9481,12.4468,0;5.4481,11.5808,0;.368,7.5138,0;1.368,7.5138,0;2.8483,-.788,0;.435,9.7638,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL110147_p0_t1;CHEMBL110147_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110147_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110147_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110147_p0_t1.sdf