CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111350_p7_t0 (12354)

Formula C₂₂H₃₀N₃O₄S₃

MW 496.68

InChIKey XBQSEEQOGGDRKW-VRVUQWTHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 3.5705

PSA 178.05

MR 134.991

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.37648

PM7_Total_Energy_ev -5369.92242

PM7_Electronic_Energy_ev -51845.32712

PM7_Dipole_Debye 10.52084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.098

PM7_LUMO_Energy_ev -4.115

PM7_COSMO_Area_square_ang 418.18

PM7_COSMO_Volue_cubic_ang 594.01

PM7_Electron_Affinity_ev 4.115

PM7_Ionization_Energy_ev 11.098

PM7_Energy_Gap_ev 6.983

PM7_Global_Hardness_ev 3.4915

PM7_Global_Softness_ev 0.286409852498926

PM7_Chemical_Potential_ev -7.6065

PM7_Electronigativity_ev 7.6065

PM7_Back_Donation_Energy_ev -0.872875

PM7_Electrophilicity_ev 8.285671237290563

OPENEYE_Name 2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[3-[2-(2-phenylethylsulfanyl)ethylsulfamoyl]propyl]ammonium

SMILES c1ccc(cc1)CCSCCNS(=O)(=O)CCC[NH2+]CCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CC[NH2+]CCCS(=O)(=O)NCCSCCc1ccccc1

InChI 1/C22H29N3O4S3/c26-19-8-7-18(21-20(19)25-22(27)31-21)9-12-23-11-4-16-32(28,29)24-13-15-30-14-10-17-5-2-1-3-6-17/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/p+1/fC22H30N3O4S3/h23,27H/q+1

InChI_3D 1S/C22H29N3O4S3/c26-19-8-7-18(21-20(19)25-22(27)31-21)9-12-23-11-4-16-32(28,29)24-13-15-30-14-10-17-5-2-1-3-6-17/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/p+1

AuxInfo 1/1/N:1,2,3,16,4,5,6,7,15,14,18,17,19,20,21,22,8,9,11,10,12,13,24,25,23,28,29,26,27,31,30,32/E:(2,3)(5,6)(28,29)/F:m/E:m/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s15;s16;;s14;s19;s16;s10d13;s17s18;s19;;;s11;s13;s12s13;s20s21;s22s25d26d27;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;s24;s25;s28;s29;s24;/rC:7.8052,13.519,0;7.8081,12.519,0;6.9406,14.0215,0;6.9376,12.0164,0;6.0701,13.5189,0;0,1.0058,0;;6.0642,12.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;5.1981,12.0138,0;.868,2.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;1.734,10.0138,0;4.3321,11.5138,0;2.6001,10.5138,0;.868,7.5138,0;2.6938,-.3125,0;.868,4.5138,0;.868,9.5138,0;-.132,8.5138,0;1.868,8.5138,0;.8675,-1.4978,0;4.2858,.5024,0;2.6938,1.3169,0;3.4661,11.0138,0;.868,8.5138,0;8.2382,13.769,0;8.2415,12.2696,0;6.9413,14.5215,0;6.9391,11.5164,0;5.6378,13.7702,0;-.4337,1.2545,0;-.4327,-.2506,0;5.4481,11.5808,0;4.9481,12.4468,0;.368,2.5138,0;1.368,2.5138,0;.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;1.984,9.5808,0;1.484,10.4468,0;4.5821,11.0808,0;4.0821,11.9468,0;2.3501,10.9468,0;2.8501,10.0808,0;.368,7.5138,0;1.368,7.5138,0;.368,4.5138,0;.435,9.7638,0;1.3004,-1.748,0;4.5358,.9354,0;1.368,4.5138,0;

Duplicates CHEMBL111350_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111350_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111350_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111350_p7_t0.sdf

Formula	C₂₂H₃₀N₃O₄S₃
MW	496.68
InChIKey	XBQSEEQOGGDRKW-VRVUQWTHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	3.5705
PSA	178.05
MR	134.991
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.37648
PM7_Total_Energy_ev	-5369.92242
PM7_Electronic_Energy_ev	-51845.32712
PM7_Dipole_Debye	10.52084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.098
PM7_LUMO_Energy_ev	-4.115
PM7_COSMO_Area_square_ang	418.18
PM7_COSMO_Volue_cubic_ang	594.01
PM7_Electron_Affinity_ev	4.115
PM7_Ionization_Energy_ev	11.098
PM7_Energy_Gap_ev	6.983
PM7_Global_Hardness_ev	3.4915
PM7_Global_Softness_ev	0.286409852498926
PM7_Chemical_Potential_ev	-7.6065
PM7_Electronigativity_ev	7.6065
PM7_Back_Donation_Energy_ev	-0.872875
PM7_Electrophilicity_ev	8.285671237290563
OPENEYE_Name	2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[3-[2-(2-phenylethylsulfanyl)ethylsulfamoyl]propyl]ammonium
SMILES	c1ccc(cc1)CCSCCNS(=O)(=O)CCC[NH2+]CCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CC[NH2+]CCCS(=O)(=O)NCCSCCc1ccccc1
InChI	1/C22H29N3O4S3/c26-19-8-7-18(21-20(19)25-22(27)31-21)9-12-23-11-4-16-32(28,29)24-13-15-30-14-10-17-5-2-1-3-6-17/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/p+1/fC22H30N3O4S3/h23,27H/q+1
InChI_3D	1S/C22H29N3O4S3/c26-19-8-7-18(21-20(19)25-22(27)31-21)9-12-23-11-4-16-32(28,29)24-13-15-30-14-10-17-5-2-1-3-6-17/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/p+1
AuxInfo	1/1/N:1,2,3,16,4,5,6,7,15,14,18,17,19,20,21,22,8,9,11,10,12,13,24,25,23,28,29,26,27,31,30,32/E:(2,3)(5,6)(28,29)/F:m/E:m/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s15;s16;;s14;s19;s16;s10d13;s17s18;s19;;;s11;s13;s12s13;s20s21;s22s25d26d27;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;s24;s25;s28;s29;s24;/rC:7.8052,13.519,0;7.8081,12.519,0;6.9406,14.0215,0;6.9376,12.0164,0;6.0701,13.5189,0;0,1.0058,0;;6.0642,12.5138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;5.1981,12.0138,0;.868,2.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;1.734,10.0138,0;4.3321,11.5138,0;2.6001,10.5138,0;.868,7.5138,0;2.6938,-.3125,0;.868,4.5138,0;.868,9.5138,0;-.132,8.5138,0;1.868,8.5138,0;.8675,-1.4978,0;4.2858,.5024,0;2.6938,1.3169,0;3.4661,11.0138,0;.868,8.5138,0;8.2382,13.769,0;8.2415,12.2696,0;6.9413,14.5215,0;6.9391,11.5164,0;5.6378,13.7702,0;-.4337,1.2545,0;-.4327,-.2506,0;5.4481,11.5808,0;4.9481,12.4468,0;.368,2.5138,0;1.368,2.5138,0;.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;1.984,9.5808,0;1.484,10.4468,0;4.5821,11.0808,0;4.0821,11.9468,0;2.3501,10.9468,0;2.8501,10.0808,0;.368,7.5138,0;1.368,7.5138,0;.368,4.5138,0;.435,9.7638,0;1.3004,-1.748,0;4.5358,.9354,0;1.368,4.5138,0;
Duplicates	CHEMBL111350_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111350_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111350_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111350_p7_t0.sdf