CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102496 (2646)

Formula C₁₁H₇N₃OS

MW 229.26

InChIKey NRWIXNMTTSQJAL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

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 1.95

logP 1.8422

PSA 76.02

MR 63.012

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.33748

PM7_Total_Energy_ev -2474.77023

PM7_Electronic_Energy_ev -14405.78306

PM7_Dipole_Debye 4.15757

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -1.595

PM7_COSMO_Area_square_ang 231.89

PM7_COSMO_Volue_cubic_ang 245.08

PM7_Electron_Affinity_ev 1.595

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 7.164

PM7_Global_Hardness_ev 3.582

PM7_Global_Softness_ev 0.27917364600781686

PM7_Chemical_Potential_ev -5.177

PM7_Electronigativity_ev 5.177

PM7_Back_Donation_Energy_ev -0.8955

PM7_Electrophilicity_ev 3.741112367392518

OPENEYE_Name 2-phenylisothiazolo[4,5-d]pyrimidin-3-one

SMILES c1ccc(cc1)n2c(=O)c3c(s2)cncn3

Canonical_SMILES O=c1c2ncncc2sn1c1ccccc1

InChI 1/C11H7N3OS/c15-11-10-9(6-12-7-13-10)16-14(11)8-4-2-1-3-5-8/h1-7H

InChI_3D 1S/C11H7N3OS/c15-11-10-9(6-12-7-13-10)16-14(11)8-4-2-1-3-5-8/h1-7H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(2,3)(4,5)/rA:23nCCCCCCCCCCCNNNOSHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;s10;s6d7;s7d10;s8s11;d11;s9s14;s1;s2;s3;s4;s5;s6;s7;/rC:6.2962,.5025,0;5.7988,-.3651,0;5.7987,1.3699,0;4.7936,-.3651,0;4.7935,1.3699,0;.868,1.5138,0;;4.2858,.5024,0;1.736,1.0058,0;1.736,-.0012,0;2.6938,-.3125,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.7962,.5025,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;.868,2.0138,0;-.4327,-.2506,0;

Duplicates CHEMBL102496

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102496.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102496.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102496.sdf

Formula	C₁₁H₇N₃OS
MW	229.26
InChIKey	NRWIXNMTTSQJAL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
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	1.95
logP	1.8422
PSA	76.02
MR	63.012
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.33748
PM7_Total_Energy_ev	-2474.77023
PM7_Electronic_Energy_ev	-14405.78306
PM7_Dipole_Debye	4.15757
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-1.595
PM7_COSMO_Area_square_ang	231.89
PM7_COSMO_Volue_cubic_ang	245.08
PM7_Electron_Affinity_ev	1.595
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	7.164
PM7_Global_Hardness_ev	3.582
PM7_Global_Softness_ev	0.27917364600781686
PM7_Chemical_Potential_ev	-5.177
PM7_Electronigativity_ev	5.177
PM7_Back_Donation_Energy_ev	-0.8955
PM7_Electrophilicity_ev	3.741112367392518
OPENEYE_Name	2-phenylisothiazolo[4,5-d]pyrimidin-3-one
SMILES	c1ccc(cc1)n2c(=O)c3c(s2)cncn3
Canonical_SMILES	O=c1c2ncncc2sn1c1ccccc1
InChI	1/C11H7N3OS/c15-11-10-9(6-12-7-13-10)16-14(11)8-4-2-1-3-5-8/h1-7H
InChI_3D	1S/C11H7N3OS/c15-11-10-9(6-12-7-13-10)16-14(11)8-4-2-1-3-5-8/h1-7H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(2,3)(4,5)/rA:23nCCCCCCCCCCCNNNOSHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;s10;s6d7;s7d10;s8s11;d11;s9s14;s1;s2;s3;s4;s5;s6;s7;/rC:6.2962,.5025,0;5.7988,-.3651,0;5.7987,1.3699,0;4.7936,-.3651,0;4.7935,1.3699,0;.868,1.5138,0;;4.2858,.5024,0;1.736,1.0058,0;1.736,-.0012,0;2.6938,-.3125,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.7962,.5025,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;.868,2.0138,0;-.4327,-.2506,0;
Duplicates	CHEMBL102496
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102496.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102496.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102496.sdf