CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111985_s0 (13103)

Formula C₁₂H₁₁NO₃S₂

MW 281.34

InChIKey IXOLFYIKPJTWEF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 1.7805

PSA 97.21

MR 74.8375

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.18518

PM7_Total_Energy_ev -3047.31172

PM7_Electronic_Energy_ev -19659.33218

PM7_Dipole_Debye 4.99615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 266

PM7_COSMO_Volue_cubic_ang 300.28

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -5.001

PM7_Electronigativity_ev 5.001

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 3.1451208501006036

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

SMILES c1cc2c(cc1OC)C(=O)N3CSCC3C(=O)S2

Canonical_SMILES COc1cc2C(=O)N3CSC[C@@H]3C(=O)Sc2cc1

InChI 1/C12H11NO3S2/c1-16-7-2-3-10-8(4-7)11(14)13-6-17-5-9(13)12(15)18-10/h2-4,9H,5-6H2,1H3

InChI_3D 1S/C12H11NO3S2/c1-16-7-2-3-10-8(4-7)11(14)13-6-17-5-9(13)12(15)18-10/h2-4,9H,5-6H2,1H3/t9-/m1/s1

AuxInfo 1/0/N:12,1,2,3,9,10,5,4,11,6,7,8,13,14,15,16,18,17/rA:29cCCCCCCCCCCCCNOOOSSHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;s8s9;;s7s10s11;d7;d8;s5s12;s6s8;s9s10;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;.6342,4.9136,0;2.092,4.2116,0;.5,3.9227,0;1,-1.7321,0;1.401,3.4888,0;2.5984,2.2914,0;-1.1828,4.1123,0;1.5,-.866,0;-.6235,2.5139,0;1.6182,5.0922,0;-.25,-.433,0;-1,.866,0;2,.866,0;.1345,4.9286,0;.5969,5.4122,0;2.5052,4.4933,0;2.4153,3.8302,0;.5,3.4227,0;.567,-1.4821,0;1.433,-1.9821,0;.75,-2.1651,0;

Duplicates CHEMBL111985_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111985_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111985_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111985_s0.sdf

Formula	C₁₂H₁₁NO₃S₂
MW	281.34
InChIKey	IXOLFYIKPJTWEF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	1.7805
PSA	97.21
MR	74.8375
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.18518
PM7_Total_Energy_ev	-3047.31172
PM7_Electronic_Energy_ev	-19659.33218
PM7_Dipole_Debye	4.99615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	266
PM7_COSMO_Volue_cubic_ang	300.28
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-5.001
PM7_Electronigativity_ev	5.001
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	3.1451208501006036
OPENEYE_Name	(3~{a}~{R})-8-methoxy-3,3~{a}-dihydro-1~{H}-thiazolo[4,3-c][1,4]benzothiazepine-4,10-dione
SMILES	c1cc2c(cc1OC)C(=O)N3CSCC3C(=O)S2
Canonical_SMILES	COc1cc2C(=O)N3CSC[C@@H]3C(=O)Sc2cc1
InChI	1/C12H11NO3S2/c1-16-7-2-3-10-8(4-7)11(14)13-6-17-5-9(13)12(15)18-10/h2-4,9H,5-6H2,1H3
InChI_3D	1S/C12H11NO3S2/c1-16-7-2-3-10-8(4-7)11(14)13-6-17-5-9(13)12(15)18-10/h2-4,9H,5-6H2,1H3/t9-/m1/s1
AuxInfo	1/0/N:12,1,2,3,9,10,5,4,11,6,7,8,13,14,15,16,18,17/rA:29cCCCCCCCCCCCCNOOOSSHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;s8s9;;s7s10s11;d7;d8;s5s12;s6s8;s9s10;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;.6342,4.9136,0;2.092,4.2116,0;.5,3.9227,0;1,-1.7321,0;1.401,3.4888,0;2.5984,2.2914,0;-1.1828,4.1123,0;1.5,-.866,0;-.6235,2.5139,0;1.6182,5.0922,0;-.25,-.433,0;-1,.866,0;2,.866,0;.1345,4.9286,0;.5969,5.4122,0;2.5052,4.4933,0;2.4153,3.8302,0;.5,3.4227,0;.567,-1.4821,0;1.433,-1.9821,0;.75,-2.1651,0;
Duplicates	CHEMBL111985_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111985_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111985_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111985_s0.sdf