CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112046_s0 (13169)

Formula C₁₂H₁₁NO₂S₂

MW 265.34

InChIKey AYWJIQYRCOQHDR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.0803

PSA 87.98

MR 73.3115

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.62562

PM7_Total_Energy_ev -2752.5739

PM7_Electronic_Energy_ev -17693.93054

PM7_Dipole_Debye 2.49938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -1.021

PM7_COSMO_Area_square_ang 255.34

PM7_COSMO_Volue_cubic_ang 287.9

PM7_Electron_Affinity_ev 1.021

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 3.1618262585456804

OPENEYE_Name (3~{a}~{S})-8-methyl-2,3~{a}-dihydro-1~{H}-thiazolo[2,3-c][1,4]benzothiazepine-4,10-dione

SMILES c1cc2c(cc1C)C(=O)N3CCSC3C(=O)S2

Canonical_SMILES Cc1cc2C(=O)N3CCS[C@H]3C(=O)Sc2cc1

InChI 1/C12H11NO2S2/c1-7-2-3-9-8(6-7)10(14)13-4-5-16-11(13)12(15)17-9/h2-3,6,11H,4-5H2,1H3

InChI_3D 1S/C12H11NO2S2/c1-7-2-3-9-8(6-7)10(14)13-4-5-16-11(13)12(15)17-9/h2-3,6,11H,4-5H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:12,1,2,9,10,3,5,4,6,7,11,8,13,14,15,17,16/rA:28cCCCCCCCCCCCCNOOSSHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;s9;s8;s5;s7s9s11;d7;d8;s6s8;s10s11;s1;s2;s3;s9;s9;s10;s10;s11;s12;s12;s12;/rC:;-.5,.866,0;1.5,.866,0;1,1.7321,0;1,0,0;0,1.7321,0;1.6235,2.5139,0;-.401,3.4888,0;2.092,4.2116,0;1.6182,5.0922,0;.5,3.9227,0;1.5,-.866,0;1.401,3.4888,0;2.5984,2.2914,0;-1.1828,4.1123,0;-.6235,2.5139,0;.6342,4.9136,0;-.25,-.433,0;-1,.866,0;2,.866,0;2.5052,4.4933,0;2.4153,3.8302,0;1.4779,5.5721,0;2.0808,5.2818,0;.0955,4.2166,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;

Duplicates CHEMBL112046_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112046_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112046_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112046_s0.sdf

Formula	C₁₂H₁₁NO₂S₂
MW	265.34
InChIKey	AYWJIQYRCOQHDR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.0803
PSA	87.98
MR	73.3115
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.62562
PM7_Total_Energy_ev	-2752.5739
PM7_Electronic_Energy_ev	-17693.93054
PM7_Dipole_Debye	2.49938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-1.021
PM7_COSMO_Area_square_ang	255.34
PM7_COSMO_Volue_cubic_ang	287.9
PM7_Electron_Affinity_ev	1.021
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	3.1618262585456804
OPENEYE_Name	(3~{a}~{S})-8-methyl-2,3~{a}-dihydro-1~{H}-thiazolo[2,3-c][1,4]benzothiazepine-4,10-dione
SMILES	c1cc2c(cc1C)C(=O)N3CCSC3C(=O)S2
Canonical_SMILES	Cc1cc2C(=O)N3CCS[C@H]3C(=O)Sc2cc1
InChI	1/C12H11NO2S2/c1-7-2-3-9-8(6-7)10(14)13-4-5-16-11(13)12(15)17-9/h2-3,6,11H,4-5H2,1H3
InChI_3D	1S/C12H11NO2S2/c1-7-2-3-9-8(6-7)10(14)13-4-5-16-11(13)12(15)17-9/h2-3,6,11H,4-5H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:12,1,2,9,10,3,5,4,6,7,11,8,13,14,15,17,16/rA:28cCCCCCCCCCCCCNOOSSHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;s9;s8;s5;s7s9s11;d7;d8;s6s8;s10s11;s1;s2;s3;s9;s9;s10;s10;s11;s12;s12;s12;/rC:;-.5,.866,0;1.5,.866,0;1,1.7321,0;1,0,0;0,1.7321,0;1.6235,2.5139,0;-.401,3.4888,0;2.092,4.2116,0;1.6182,5.0922,0;.5,3.9227,0;1.5,-.866,0;1.401,3.4888,0;2.5984,2.2914,0;-1.1828,4.1123,0;-.6235,2.5139,0;.6342,4.9136,0;-.25,-.433,0;-1,.866,0;2,.866,0;2.5052,4.4933,0;2.4153,3.8302,0;1.4779,5.5721,0;2.0808,5.2818,0;.0955,4.2166,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;
Duplicates	CHEMBL112046_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112046_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112046_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112046_s0.sdf