CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102855 (2965)

Formula C₁₂H₈N₂O₂S

MW 244.27

InChIKey IZWYAECJIVYUJP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.1528

PSA 83.36

MR 67.24

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.45609

PM7_Total_Energy_ev -2720.92307

PM7_Electronic_Energy_ev -16082.07821

PM7_Dipole_Debye 0.66526

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -1.213

PM7_COSMO_Area_square_ang 245.09

PM7_COSMO_Volue_cubic_ang 261.69

PM7_Electron_Affinity_ev 1.213

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 7.452

PM7_Global_Hardness_ev 3.726

PM7_Global_Softness_ev 0.2683843263553409

PM7_Chemical_Potential_ev -4.939

PM7_Electronigativity_ev 4.939

PM7_Back_Donation_Energy_ev -0.9315

PM7_Electrophilicity_ev 3.273446188942566

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

SMILES c1cc(cc(c1)O)n2c(=O)c3cccnc3s2

Canonical_SMILES Oc1cccc(c1)n1sc2c(c1=O)cccn2

InChI 1/C12H8N2O2S/c15-9-4-1-3-8(7-9)14-12(16)10-5-2-6-13-11(10)17-14/h1-7,15H

InChI_3D 1S/C12H8N2O2S/c15-9-4-1-3-8(7-9)14-12(16)10-5-2-6-13-11(10)17-14/h1-7,15H

AuxInfo 1/0/N:1,2,4,5,3,7,6,9,10,8,11,12,13,14,16,15,17/rA:25nCCCCCCCCCCCCNNOOSHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4d6;d5s6;d8;s8;d7s11;s9s12;d12;s10;s11s14;s1;s2;s3;s4;s5;s6;s7;s16;/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;3.0028,-1.2636,0;6.2962,-1.2371,0;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;6.7962,-1.2363,0;

Duplicates CHEMBL102855

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102855.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102855.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102855.sdf

Formula	C₁₂H₈N₂O₂S
MW	244.27
InChIKey	IZWYAECJIVYUJP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.1528
PSA	83.36
MR	67.24
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.45609
PM7_Total_Energy_ev	-2720.92307
PM7_Electronic_Energy_ev	-16082.07821
PM7_Dipole_Debye	0.66526
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-1.213
PM7_COSMO_Area_square_ang	245.09
PM7_COSMO_Volue_cubic_ang	261.69
PM7_Electron_Affinity_ev	1.213
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	7.452
PM7_Global_Hardness_ev	3.726
PM7_Global_Softness_ev	0.2683843263553409
PM7_Chemical_Potential_ev	-4.939
PM7_Electronigativity_ev	4.939
PM7_Back_Donation_Energy_ev	-0.9315
PM7_Electrophilicity_ev	3.273446188942566
OPENEYE_Name	2-(3-hydroxyphenyl)isothiazolo[5,4-b]pyridin-3-one
SMILES	c1cc(cc(c1)O)n2c(=O)c3cccnc3s2
Canonical_SMILES	Oc1cccc(c1)n1sc2c(c1=O)cccn2
InChI	1/C12H8N2O2S/c15-9-4-1-3-8(7-9)14-12(16)10-5-2-6-13-11(10)17-14/h1-7,15H
InChI_3D	1S/C12H8N2O2S/c15-9-4-1-3-8(7-9)14-12(16)10-5-2-6-13-11(10)17-14/h1-7,15H
AuxInfo	1/0/N:1,2,4,5,3,7,6,9,10,8,11,12,13,14,16,15,17/rA:25nCCCCCCCCCCCCNNOOSHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4d6;d5s6;d8;s8;d7s11;s9s12;d12;s10;s11s14;s1;s2;s3;s4;s5;s6;s7;s16;/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;3.0028,-1.2636,0;6.2962,-1.2371,0;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;6.7962,-1.2363,0;
Duplicates	CHEMBL102855
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102855.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102855.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102855.sdf