CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105133_t0 (5335)

Formula C₁₂H₇N₃O₃S

MW 273.27

InChIKey QJYZLIJSSARVCT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

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 1.21

logP 2.77

PSA 112.79

MR 72.4585

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.3241

PM7_Total_Energy_ev -3185.84782

PM7_Electronic_Energy_ev -19171.48847

PM7_Dipole_Debye 5.81542

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -1.53

PM7_COSMO_Area_square_ang 263.88

PM7_COSMO_Volue_cubic_ang 282.75

PM7_Electron_Affinity_ev 1.53

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 7.477

PM7_Global_Hardness_ev 3.7385

PM7_Global_Softness_ev 0.2674869600106995

PM7_Chemical_Potential_ev -5.2685

PM7_Electronigativity_ev 5.2685

PM7_Back_Donation_Energy_ev -0.934625

PM7_Electrophilicity_ev 3.712330112344523

OPENEYE_Name 2-(3-nitrophenyl)isothiazolo[5,4-b]pyridin-3-one

SMILES c1cc(cc(c1)[N+](=O)[O-])n2c(=O)c3cccnc3s2

Canonical_SMILES O[N](=O)c1cccc(c1)n1sc2c(c1=O)cccn2

InChI 1/C12H7N3O3S/c16-12-10-5-2-6-13-11(10)19-14(12)8-3-1-4-9(7-8)15(17)18/h1-7H

InChI_3D 1S/C12H8N3O3S/c16-12-10-5-2-6-13-11(10)19-14(12)8-3-1-4-9(7-8)15(17)18/h1-7H,(H,17,18)

AuxInfo 1/0/N:1,2,4,5,3,7,6,9,10,8,11,12,13,14,15,17,16,18,19/E:(17,18)/CRV:15.5/rA:26nCCCCCCCCCCCCNNN+O-OOSHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4d6;d5s6;d8;s8;d7s11;s9s12;s10;s15;d12;d15;s11s14;s1;s2;s3;s4;s5;s6;s7;/rC:5.787,1.3721,0;;.868,-.4978,0;4.787,1.3677,0;6.291,.5024,0;4.7897,-.3674,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;5.7948,-.3718,0;1.736,1.0058,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;6.2962,-1.2371,0;7.2962,-1.2356,0;3.0028,-1.2636,0;5.7975,-2.1039,0;2.6938,1.3169,0;6.0358,1.8059,0;-.4327,-.2506,0;.8677,-.9978,0;4.5364,1.8003,0;6.791,.5046,0;4.5391,-.8001,0;-.4337,1.2545,0;

Duplicates CHEMBL105133_t0;CHEMBL105133_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105133_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105133_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105133_t0.sdf

Formula	C₁₂H₇N₃O₃S
MW	273.27
InChIKey	QJYZLIJSSARVCT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
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	1.21
logP	2.77
PSA	112.79
MR	72.4585
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.3241
PM7_Total_Energy_ev	-3185.84782
PM7_Electronic_Energy_ev	-19171.48847
PM7_Dipole_Debye	5.81542
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-1.53
PM7_COSMO_Area_square_ang	263.88
PM7_COSMO_Volue_cubic_ang	282.75
PM7_Electron_Affinity_ev	1.53
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	7.477
PM7_Global_Hardness_ev	3.7385
PM7_Global_Softness_ev	0.2674869600106995
PM7_Chemical_Potential_ev	-5.2685
PM7_Electronigativity_ev	5.2685
PM7_Back_Donation_Energy_ev	-0.934625
PM7_Electrophilicity_ev	3.712330112344523
OPENEYE_Name	2-(3-nitrophenyl)isothiazolo[5,4-b]pyridin-3-one
SMILES	c1cc(cc(c1)[N+](=O)[O-])n2c(=O)c3cccnc3s2
Canonical_SMILES	O[N](=O)c1cccc(c1)n1sc2c(c1=O)cccn2
InChI	1/C12H7N3O3S/c16-12-10-5-2-6-13-11(10)19-14(12)8-3-1-4-9(7-8)15(17)18/h1-7H
InChI_3D	1S/C12H8N3O3S/c16-12-10-5-2-6-13-11(10)19-14(12)8-3-1-4-9(7-8)15(17)18/h1-7H,(H,17,18)
AuxInfo	1/0/N:1,2,4,5,3,7,6,9,10,8,11,12,13,14,15,17,16,18,19/E:(17,18)/CRV:15.5/rA:26nCCCCCCCCCCCCNNN+O-OOSHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4d6;d5s6;d8;s8;d7s11;s9s12;s10;s15;d12;d15;s11s14;s1;s2;s3;s4;s5;s6;s7;/rC:5.787,1.3721,0;;.868,-.4978,0;4.787,1.3677,0;6.291,.5024,0;4.7897,-.3674,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;5.7948,-.3718,0;1.736,1.0058,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;6.2962,-1.2371,0;7.2962,-1.2356,0;3.0028,-1.2636,0;5.7975,-2.1039,0;2.6938,1.3169,0;6.0358,1.8059,0;-.4327,-.2506,0;.8677,-.9978,0;4.5364,1.8003,0;6.791,.5046,0;4.5391,-.8001,0;-.4337,1.2545,0;
Duplicates	CHEMBL105133_t0;CHEMBL105133_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105133_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105133_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105133_t0.sdf