CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191600 (2533936)

Formula C₁₂H₇NO₃S

MW 245.25

InChIKey CCCMMLCIAHLDEX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 1.9271

PSA 84.5

MR 61.913

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.39007

PM7_Total_Energy_ev -2815.59976

PM7_Electronic_Energy_ev -16626.60637

PM7_Dipole_Debye 0.91177

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev -2.119

PM7_COSMO_Area_square_ang 239.6

PM7_COSMO_Volue_cubic_ang 256.59

PM7_Electron_Affinity_ev 2.119

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 7.123

PM7_Global_Hardness_ev 3.5615

PM7_Global_Softness_ev 0.2807805699845571

PM7_Chemical_Potential_ev -5.6805

PM7_Electronigativity_ev 5.6805

PM7_Back_Donation_Energy_ev -0.890375

PM7_Electrophilicity_ev 4.530124982451214

OPENEYE_Name 3-methoxybenzo[f][1,2]benzothiazole-4,9-dione

SMILES c1ccc2c(c1)C(=O)c3c(snc3OC)C2=O

Canonical_SMILES COc1nsc2c1C(=O)c1ccccc1C2=O

InChI 1/C12H7NO3S/c1-16-12-8-9(14)6-4-2-3-5-7(6)10(15)11(8)17-13-12/h2-5H,1H3

InChI_3D 1S/C12H7NO3S/c1-16-12-8-9(14)6-4-2-3-5-7(6)10(15)11(8)17-13-12/h2-5H,1H3

AuxInfo 1/0/N:12,1,2,3,4,5,6,7,10,11,8,9,13,14,15,16,17/rA:24nCCCCCCCCCCCCNOOOSHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s5s7;s6s8;;d9;d10;d11;s9s12;s8s13;s1;s2;s3;s4;s12;s12;s12;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;1.744,-.0048,0;1.7499,1.0008,0;3.4868,-.0107,0;3.4876,.9907,0;4.4389,-.3208,0;2.6071,-.5099,0;2.6189,1.5014,0;5.7252,-1.4808,0;5.0282,.4889,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.7472,-1.2721,0;4.4402,1.2993,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;5.8295,-.9918,0;5.6208,-1.9697,0;6.2142,-1.5851,0;

Duplicates CHEMBL5191600

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191600.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191600.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191600.sdf

Formula	C₁₂H₇NO₃S
MW	245.25
InChIKey	CCCMMLCIAHLDEX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	1.9271
PSA	84.5
MR	61.913
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.39007
PM7_Total_Energy_ev	-2815.59976
PM7_Electronic_Energy_ev	-16626.60637
PM7_Dipole_Debye	0.91177
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	-2.119
PM7_COSMO_Area_square_ang	239.6
PM7_COSMO_Volue_cubic_ang	256.59
PM7_Electron_Affinity_ev	2.119
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	7.123
PM7_Global_Hardness_ev	3.5615
PM7_Global_Softness_ev	0.2807805699845571
PM7_Chemical_Potential_ev	-5.6805
PM7_Electronigativity_ev	5.6805
PM7_Back_Donation_Energy_ev	-0.890375
PM7_Electrophilicity_ev	4.530124982451214
OPENEYE_Name	3-methoxybenzo[f][1,2]benzothiazole-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3c(snc3OC)C2=O
Canonical_SMILES	COc1nsc2c1C(=O)c1ccccc1C2=O
InChI	1/C12H7NO3S/c1-16-12-8-9(14)6-4-2-3-5-7(6)10(15)11(8)17-13-12/h2-5H,1H3
InChI_3D	1S/C12H7NO3S/c1-16-12-8-9(14)6-4-2-3-5-7(6)10(15)11(8)17-13-12/h2-5H,1H3
AuxInfo	1/0/N:12,1,2,3,4,5,6,7,10,11,8,9,13,14,15,16,17/rA:24nCCCCCCCCCCCCNOOOSHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s5s7;s6s8;;d9;d10;d11;s9s12;s8s13;s1;s2;s3;s4;s12;s12;s12;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;1.744,-.0048,0;1.7499,1.0008,0;3.4868,-.0107,0;3.4876,.9907,0;4.4389,-.3208,0;2.6071,-.5099,0;2.6189,1.5014,0;5.7252,-1.4808,0;5.0282,.4889,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.7472,-1.2721,0;4.4402,1.2993,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;5.8295,-.9918,0;5.6208,-1.9697,0;6.2142,-1.5851,0;
Duplicates	CHEMBL5191600
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191600.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191600.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191600.sdf