CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108912 (9538)

Formula C₁₇H₁₃NO₅S₂

MW 375.41

InChIKey ZWLQEFDGJPXFFU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.6565

PSA 114.43

MR 96.0945

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.09217

PM7_Total_Energy_ev -4278.5386

PM7_Electronic_Energy_ev -31264.11098

PM7_Dipole_Debye 4.46121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.528

PM7_LUMO_Energy_ev -1.328

PM7_COSMO_Area_square_ang 348.32

PM7_COSMO_Volue_cubic_ang 405.31

PM7_Electron_Affinity_ev 1.328

PM7_Ionization_Energy_ev 8.528

PM7_Energy_Gap_ev 7.2

PM7_Global_Hardness_ev 3.6

PM7_Global_Softness_ev 0.2777777777777778

PM7_Chemical_Potential_ev -4.928

PM7_Electronigativity_ev 4.928

PM7_Back_Donation_Energy_ev -0.9

PM7_Electrophilicity_ev 3.372942222222222

OPENEYE_Name (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl (~{Z})-3-phenylsulfanylprop-2-enoate

SMILES c1ccc(cc1)SC=CC(=O)OCN2C(=O)c3ccccc3S2(=O)=O

Canonical_SMILES O=C(OCN1C(=O)c2c(S1(=O)=O)cccc2)/C=CSc1ccccc1

InChI 1/C17H13NO5S2/c19-16(10-11-24-13-6-2-1-3-7-13)23-12-18-17(20)14-8-4-5-9-15(14)25(18,21)22/h1-11H,12H2

InChI_3D 1S/C17H13NO5S2/c19-16(10-11-24-13-6-2-1-3-7-13)23-12-18-17(20)14-8-4-5-9-15(14)25(18,21)22/h1-11H,12H2/b11-10-

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,9,14,15,17,11,10,12,16,13,18,20,19,21,22,23,24,25/E:(2,3)(6,7)(21,22)/CRV:25.6/rA:38nCCCCCCCCCCCCCCCCCNOOOOOSSHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;w14;s14;;s13s17;d13;d16;;;s16s17;s11s15;s12s18d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s17;s17;/rC:9.7912,-3.8366,0;;8.7912,-3.8395,0;10.2937,-2.9719,0;0,1.0058,0;.868,-.4979,0;8.2886,-2.969,0;9.7911,-2.1014,0;.868,1.5137,0;1.736,-.0013,0;8.7859,-2.0956,0;1.736,1.0058,0;2.6938,-.3126,0;6.7858,-.3636,0;7.2859,-1.2296,0;5.7858,-.3637,0;4.2858,.5023,0;3.2858,.5022,0;3.0028,-1.2637,0;5.2859,-1.2297,0;2.2871,2.2304,0;3.5598,1.8168,0;5.2858,.5023,0;8.2859,-1.2296,0;2.6938,1.3168,0;10.0413,-4.2696,0;-.4327,-.2506,0;8.5419,-4.2729,0;10.7937,-2.9726,0;-.4337,1.2545,0;.8677,-.9979,0;7.7886,-2.9705,0;10.0423,-1.6691,0;.868,2.0137,0;7.0358,.0694,0;7.0359,-1.6626,0;4.2858,1.0023,0;4.2858,.0023,0;

Duplicates CHEMBL108912;CHEMBL110702

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108912.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108912.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108912.sdf

Formula	C₁₇H₁₃NO₅S₂
MW	375.41
InChIKey	ZWLQEFDGJPXFFU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.6565
PSA	114.43
MR	96.0945
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.09217
PM7_Total_Energy_ev	-4278.5386
PM7_Electronic_Energy_ev	-31264.11098
PM7_Dipole_Debye	4.46121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.528
PM7_LUMO_Energy_ev	-1.328
PM7_COSMO_Area_square_ang	348.32
PM7_COSMO_Volue_cubic_ang	405.31
PM7_Electron_Affinity_ev	1.328
PM7_Ionization_Energy_ev	8.528
PM7_Energy_Gap_ev	7.2
PM7_Global_Hardness_ev	3.6
PM7_Global_Softness_ev	0.2777777777777778
PM7_Chemical_Potential_ev	-4.928
PM7_Electronigativity_ev	4.928
PM7_Back_Donation_Energy_ev	-0.9
PM7_Electrophilicity_ev	3.372942222222222
OPENEYE_Name	(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl (~{Z})-3-phenylsulfanylprop-2-enoate
SMILES	c1ccc(cc1)SC=CC(=O)OCN2C(=O)c3ccccc3S2(=O)=O
Canonical_SMILES	O=C(OCN1C(=O)c2c(S1(=O)=O)cccc2)/C=CSc1ccccc1
InChI	1/C17H13NO5S2/c19-16(10-11-24-13-6-2-1-3-7-13)23-12-18-17(20)14-8-4-5-9-15(14)25(18,21)22/h1-11H,12H2
InChI_3D	1S/C17H13NO5S2/c19-16(10-11-24-13-6-2-1-3-7-13)23-12-18-17(20)14-8-4-5-9-15(14)25(18,21)22/h1-11H,12H2/b11-10-
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,9,14,15,17,11,10,12,16,13,18,20,19,21,22,23,24,25/E:(2,3)(6,7)(21,22)/CRV:25.6/rA:38nCCCCCCCCCCCCCCCCCNOOOOOSSHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;w14;s14;;s13s17;d13;d16;;;s16s17;s11s15;s12s18d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s17;s17;/rC:9.7912,-3.8366,0;;8.7912,-3.8395,0;10.2937,-2.9719,0;0,1.0058,0;.868,-.4979,0;8.2886,-2.969,0;9.7911,-2.1014,0;.868,1.5137,0;1.736,-.0013,0;8.7859,-2.0956,0;1.736,1.0058,0;2.6938,-.3126,0;6.7858,-.3636,0;7.2859,-1.2296,0;5.7858,-.3637,0;4.2858,.5023,0;3.2858,.5022,0;3.0028,-1.2637,0;5.2859,-1.2297,0;2.2871,2.2304,0;3.5598,1.8168,0;5.2858,.5023,0;8.2859,-1.2296,0;2.6938,1.3168,0;10.0413,-4.2696,0;-.4327,-.2506,0;8.5419,-4.2729,0;10.7937,-2.9726,0;-.4337,1.2545,0;.8677,-.9979,0;7.7886,-2.9705,0;10.0423,-1.6691,0;.868,2.0137,0;7.0358,.0694,0;7.0359,-1.6626,0;4.2858,1.0023,0;4.2858,.0023,0;
Duplicates	CHEMBL108912;CHEMBL110702
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108912.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108912.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108912.sdf