CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101422 (1502)

Formula C₁₂H₇BrN₂OS

MW 307.16

InChIKey CKQMTCNNSSCNHW-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 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 3.2097

PSA 63.13

MR 72.917

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.32128

PM7_Total_Energy_ev -2634.41474

PM7_Electronic_Energy_ev -15668.95607

PM7_Dipole_Debye 3.4406

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -1.346

PM7_COSMO_Area_square_ang 260.05

PM7_COSMO_Volue_cubic_ang 280.27

PM7_Electron_Affinity_ev 1.346

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 7.391

PM7_Global_Hardness_ev 3.6955

PM7_Global_Softness_ev 0.2705993776214315

PM7_Chemical_Potential_ev -5.0415

PM7_Electronigativity_ev 5.0415

PM7_Back_Donation_Energy_ev -0.923875

PM7_Electrophilicity_ev 3.4388746110133948

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

SMILES c1cc2c(nc1)sn(c2=O)c3ccc(cc3)Br

Canonical_SMILES Brc1ccc(cc1)n1sc2c(c1=O)cccn2

InChI 1/C12H7BrN2OS/c13-8-3-5-9(6-4-8)15-12(16)10-2-1-7-14-11(10)17-15/h1-7H

InChI_3D 1S/C12H7BrN2OS/c13-8-3-5-9(6-4-8)15-12(16)10-2-1-7-14-11(10)17-15/h1-7H

AuxInfo 1/0/N:1,2,5,6,3,4,7,10,9,8,11,12,17,13,14,15,16/E:(3,4)(5,6)/rA:24nCCCCCCCCCCCCNNOSBrHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d8;s8;d7s11;s9s12;d12;s11s14;s10;s1;s2;s3;s4;s5;s6;s7;/rC:;.868,-.4978,0;4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;1.736,1.0058,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;7.2962,.5025,0;-.4327,-.2506,0;.8677,-.9978,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;

Duplicates CHEMBL101422

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101422.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101422.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101422.sdf

Formula	C₁₂H₇BrN₂OS
MW	307.16
InChIKey	CKQMTCNNSSCNHW-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	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	3.2097
PSA	63.13
MR	72.917
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.32128
PM7_Total_Energy_ev	-2634.41474
PM7_Electronic_Energy_ev	-15668.95607
PM7_Dipole_Debye	3.4406
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-1.346
PM7_COSMO_Area_square_ang	260.05
PM7_COSMO_Volue_cubic_ang	280.27
PM7_Electron_Affinity_ev	1.346
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	7.391
PM7_Global_Hardness_ev	3.6955
PM7_Global_Softness_ev	0.2705993776214315
PM7_Chemical_Potential_ev	-5.0415
PM7_Electronigativity_ev	5.0415
PM7_Back_Donation_Energy_ev	-0.923875
PM7_Electrophilicity_ev	3.4388746110133948
OPENEYE_Name	2-(4-bromophenyl)isothiazolo[5,4-b]pyridin-3-one
SMILES	c1cc2c(nc1)sn(c2=O)c3ccc(cc3)Br
Canonical_SMILES	Brc1ccc(cc1)n1sc2c(c1=O)cccn2
InChI	1/C12H7BrN2OS/c13-8-3-5-9(6-4-8)15-12(16)10-2-1-7-14-11(10)17-15/h1-7H
InChI_3D	1S/C12H7BrN2OS/c13-8-3-5-9(6-4-8)15-12(16)10-2-1-7-14-11(10)17-15/h1-7H
AuxInfo	1/0/N:1,2,5,6,3,4,7,10,9,8,11,12,17,13,14,15,16/E:(3,4)(5,6)/rA:24nCCCCCCCCCCCCNNOSBrHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d8;s8;d7s11;s9s12;d12;s11s14;s10;s1;s2;s3;s4;s5;s6;s7;/rC:;.868,-.4978,0;4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;1.736,1.0058,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;7.2962,.5025,0;-.4327,-.2506,0;.8677,-.9978,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;
Duplicates	CHEMBL101422
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101422.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101422.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101422.sdf