CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188850_t0 (2530859)

Formula C₁₁H₈N₂O₃S

MW 248.26

InChIKey JRCSBTFSMATOQR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 3.5974

PSA 100.02

MR 65.2455

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.22382

PM7_Total_Energy_ev -2889.40289

PM7_Electronic_Energy_ev -16414.66019

PM7_Dipole_Debye 5.81657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.487

PM7_LUMO_Energy_ev -1.481

PM7_COSMO_Area_square_ang 262.03

PM7_COSMO_Volue_cubic_ang 270.96

PM7_Electron_Affinity_ev 1.481

PM7_Ionization_Energy_ev 9.487

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -5.484

PM7_Electronigativity_ev 5.484

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 3.7564646515113664

OPENEYE_Name 2-[3-[(~{E})-2-nitrovinyl]phenoxy]thiazole

SMILES c1cc(cc(c1)Oc2nccs2)C=C[N+](=O)[O-]

Canonical_SMILES O[N](=O)/C=C/c1cccc(c1)Oc1nccs1

InChI 1/C11H8N2O3S/c14-13(15)6-4-9-2-1-3-10(8-9)16-11-12-5-7-17-11/h1-8H

InChI_3D 1S/C11H9N2O3S/c14-13(15)6-4-9-2-1-3-10(8-9)16-11-12-5-7-17-11/h1-8H,(H,14,15)/b6-4+

AuxInfo 1/0/N:1,2,3,10,5,11,6,4,7,8,9,12,13,14,15,16,17/E:(14,15)/CRV:13.5/rA:25nCCCCCCCCCCCNN+O-OOSHHHHHHHH/rB:d1;s1;;;d5;s2d4;d3s4;;s7;w10;s5d9;s11;s13;d13;s8s9;s6s9;s1;s2;s3;s4;s5;s6;s10;s11;/rC:3.5485,-1.0682,0;4.4991,-.7577,0;2.8023,-.3946,0;3.965,.8932,0;;-.3065,.9519,0;4.7111,.2196,0;3.0068,.5895,0;1.3131,.9519,0;5.663,.526,0;5.8736,1.5036,0;1.0014,0,0;6.8256,1.8099,0;7.0362,2.7875,0;7.5668,1.1387,0;2.2646,1.2597,0;.5007,1.5426,0;3.4446,-1.5573,0;4.8702,-1.0927,0;2.3271,-.5499,0;4.071,1.3819,0;-.2944,-.4041,0;-.7821,1.1062,0;6.0337,.1904,0;5.503,1.8392,0;

Duplicates CHEMBL5188850_t0;CHEMBL5188850_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188850_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188850_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188850_t0.sdf

Formula	C₁₁H₈N₂O₃S
MW	248.26
InChIKey	JRCSBTFSMATOQR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	3.5974
PSA	100.02
MR	65.2455
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.22382
PM7_Total_Energy_ev	-2889.40289
PM7_Electronic_Energy_ev	-16414.66019
PM7_Dipole_Debye	5.81657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.487
PM7_LUMO_Energy_ev	-1.481
PM7_COSMO_Area_square_ang	262.03
PM7_COSMO_Volue_cubic_ang	270.96
PM7_Electron_Affinity_ev	1.481
PM7_Ionization_Energy_ev	9.487
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-5.484
PM7_Electronigativity_ev	5.484
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	3.7564646515113664
OPENEYE_Name	2-[3-[(~{E})-2-nitrovinyl]phenoxy]thiazole
SMILES	c1cc(cc(c1)Oc2nccs2)C=C[N+](=O)[O-]
Canonical_SMILES	O[N](=O)/C=C/c1cccc(c1)Oc1nccs1
InChI	1/C11H8N2O3S/c14-13(15)6-4-9-2-1-3-10(8-9)16-11-12-5-7-17-11/h1-8H
InChI_3D	1S/C11H9N2O3S/c14-13(15)6-4-9-2-1-3-10(8-9)16-11-12-5-7-17-11/h1-8H,(H,14,15)/b6-4+
AuxInfo	1/0/N:1,2,3,10,5,11,6,4,7,8,9,12,13,14,15,16,17/E:(14,15)/CRV:13.5/rA:25nCCCCCCCCCCCNN+O-OOSHHHHHHHH/rB:d1;s1;;;d5;s2d4;d3s4;;s7;w10;s5d9;s11;s13;d13;s8s9;s6s9;s1;s2;s3;s4;s5;s6;s10;s11;/rC:3.5485,-1.0682,0;4.4991,-.7577,0;2.8023,-.3946,0;3.965,.8932,0;;-.3065,.9519,0;4.7111,.2196,0;3.0068,.5895,0;1.3131,.9519,0;5.663,.526,0;5.8736,1.5036,0;1.0014,0,0;6.8256,1.8099,0;7.0362,2.7875,0;7.5668,1.1387,0;2.2646,1.2597,0;.5007,1.5426,0;3.4446,-1.5573,0;4.8702,-1.0927,0;2.3271,-.5499,0;4.071,1.3819,0;-.2944,-.4041,0;-.7821,1.1062,0;6.0337,.1904,0;5.503,1.8392,0;
Duplicates	CHEMBL5188850_t0;CHEMBL5188850_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188850_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188850_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188850_t0.sdf