CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197541_p0_t1 (2540416)

Formula C₁₂H₈ClN₃O₂S

MW 293.73

InChIKey SWBJTYDOYUOHQW-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 0.7683

PSA 116.81

MR 76.5834

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.42223

PM7_Total_Energy_ev -3172.2808

PM7_Electronic_Energy_ev -19946.73916

PM7_Dipole_Debye 6.5658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -2.281

PM7_COSMO_Area_square_ang 274.84

PM7_COSMO_Volue_cubic_ang 299.87

PM7_Electron_Affinity_ev 2.281

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 6.473

PM7_Global_Hardness_ev 3.2365

PM7_Global_Softness_ev 0.3089757454039858

PM7_Chemical_Potential_ev -5.5175

PM7_Electronigativity_ev 5.5175

PM7_Back_Donation_Energy_ev -0.809125

PM7_Electrophilicity_ev 4.703044376641434

OPENEYE_Name 3-(2-amino-4-hydroxy-thiazol-5-yl)-6-chloro-7-methyl-indol-2-one

SMILES c1(c(nc(s1)N)O)C2=c3ccc(c(c3=NC2=O)C)Cl

Canonical_SMILES Nc1nc(c(s1)C1=c2ccc(c(c2=NC1=O)C)Cl)O

InChI 1/C12H8ClN3O2S/c1-4-6(13)3-2-5-7(10(17)15-8(4)5)9-11(18)16-12(14)19-9/h2-3,18H,1H3,(H2,14,16)/f/h14H2

InChI_3D 1S/C12H8ClN3O2S/c1-4-6(13)3-2-5-7(10(17)15-8(4)5)9-11(18)16-12(14)19-9/h2-3,18H,1H3,(H2,14,16)

AuxInfo 1/1/N:12,4,5,8,7,9,6,10,1,11,2,3,19,15,14,13,16,17,18/F:m/rA:27nCCCCCCCCCCCCNNNOOSClHHHHHHHH/rB:d1;;;d4;s1;s4d6;;s5d8;s7s8;s6;s8;s2d3;d10s11;s3;d11;s2;s1s3;s9;s4;s5;s12;s12;s12;s15;s15;s17;/rC:3.0028,-1.2636,0;2.4125,-2.0708,0;3.9542,-2.5743,0;.868,-.4978,0;;2.6938,-.3125,0;1.736,-.0012,0;.868,1.5138,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;3.0007,-2.8812,0;2.6938,1.3169,0;4.7622,-3.1635,0;4.2858,.5024,0;1.4125,-2.069,0;3.955,-1.5698,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.368,2.5138,0;.868,3.0138,0;1.368,2.5138,0;5.2193,-2.9609,0;4.709,-3.6606,0;1.1617,-2.5016,0;

Duplicates CHEMBL5197541_p0_t1;CHEMBL5197541_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197541_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197541_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197541_p0_t1.sdf

Formula	C₁₂H₈ClN₃O₂S
MW	293.73
InChIKey	SWBJTYDOYUOHQW-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	0.7683
PSA	116.81
MR	76.5834
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.42223
PM7_Total_Energy_ev	-3172.2808
PM7_Electronic_Energy_ev	-19946.73916
PM7_Dipole_Debye	6.5658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-2.281
PM7_COSMO_Area_square_ang	274.84
PM7_COSMO_Volue_cubic_ang	299.87
PM7_Electron_Affinity_ev	2.281
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	6.473
PM7_Global_Hardness_ev	3.2365
PM7_Global_Softness_ev	0.3089757454039858
PM7_Chemical_Potential_ev	-5.5175
PM7_Electronigativity_ev	5.5175
PM7_Back_Donation_Energy_ev	-0.809125
PM7_Electrophilicity_ev	4.703044376641434
OPENEYE_Name	3-(2-amino-4-hydroxy-thiazol-5-yl)-6-chloro-7-methyl-indol-2-one
SMILES	c1(c(nc(s1)N)O)C2=c3ccc(c(c3=NC2=O)C)Cl
Canonical_SMILES	Nc1nc(c(s1)C1=c2ccc(c(c2=NC1=O)C)Cl)O
InChI	1/C12H8ClN3O2S/c1-4-6(13)3-2-5-7(10(17)15-8(4)5)9-11(18)16-12(14)19-9/h2-3,18H,1H3,(H2,14,16)/f/h14H2
InChI_3D	1S/C12H8ClN3O2S/c1-4-6(13)3-2-5-7(10(17)15-8(4)5)9-11(18)16-12(14)19-9/h2-3,18H,1H3,(H2,14,16)
AuxInfo	1/1/N:12,4,5,8,7,9,6,10,1,11,2,3,19,15,14,13,16,17,18/F:m/rA:27nCCCCCCCCCCCCNNNOOSClHHHHHHHH/rB:d1;;;d4;s1;s4d6;;s5d8;s7s8;s6;s8;s2d3;d10s11;s3;d11;s2;s1s3;s9;s4;s5;s12;s12;s12;s15;s15;s17;/rC:3.0028,-1.2636,0;2.4125,-2.0708,0;3.9542,-2.5743,0;.868,-.4978,0;;2.6938,-.3125,0;1.736,-.0012,0;.868,1.5138,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;3.0007,-2.8812,0;2.6938,1.3169,0;4.7622,-3.1635,0;4.2858,.5024,0;1.4125,-2.069,0;3.955,-1.5698,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.368,2.5138,0;.868,3.0138,0;1.368,2.5138,0;5.2193,-2.9609,0;4.709,-3.6606,0;1.1617,-2.5016,0;
Duplicates	CHEMBL5197541_p0_t1;CHEMBL5197541_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197541_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197541_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197541_p0_t1.sdf