CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198298_p0_t0 (2541211)

Formula C₁₂H₈ClN₃O₂S

MW 293.73

InChIKey ZQMNZBJRGKSDFX-NLMIROKBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

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 2.1736

PSA 109.85

MR 81.8451

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.00332

PM7_Total_Energy_ev -3173.69387

PM7_Electronic_Energy_ev -20160.08796

PM7_Dipole_Debye 6.24303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev -1.726

PM7_COSMO_Area_square_ang 268.54

PM7_COSMO_Volue_cubic_ang 296.78

PM7_Electron_Affinity_ev 1.726

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 7.394

PM7_Global_Hardness_ev 3.697

PM7_Global_Softness_ev 0.2704895861509332

PM7_Chemical_Potential_ev -5.423

PM7_Electronigativity_ev 5.423

PM7_Back_Donation_Energy_ev -0.92425

PM7_Electrophilicity_ev 3.9774045171760886

OPENEYE_Name (5~{E})-2-amino-5-(4-chloro-7-methyl-2-oxo-indolin-3-ylidene)thiazol-4-one

SMILES c1cc(c2c(c1C)NC(=O)C2=C3C(=O)N=C(S3)N)Cl

Canonical_SMILES NC1=NC(=O)/C(=C/2C(=O)Nc3c2c(Cl)ccc3C)/S1

InChI 1/C12H8ClN3O2S/c1-4-2-3-5(13)6-7(10(17)15-8(4)6)9-11(18)16-12(14)19-9/h2-3H,1H3,(H,15,17)(H2,14,16,18)/f/h15H,14H2

InChI_3D 1S/C12H8ClN3O2S/c1-4-2-3-5(13)6-7(10(17)15-8(4)6)9-11(18)16-12(14)19-9/h2-3H,1H3,(H,15,17)(H2,14,16,18)/b9-7+

AuxInfo 1/1/N:12,1,2,4,6,3,7,5,8,10,9,11,19,15,14,13,17,16,18/F:m/rA:27nCCCCCCCCCCCCNNNOOSClHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s3;w7;s8;s7;;s4;s9d11;s5s10;s11;d9;d10;s8s11;s6;s1;s2;s12;s12;s12;s14;s15;s15;/rC:0,1.0058,0;;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;3.0028,-1.2636,0;3.9548,-1.5698,0;3.2858,.5023,0;3.0033,-2.8832,0;.868,2.5138,0;3.9551,-2.5712,0;2.6938,1.3169,0;2.6959,-3.8347,0;4.7628,-.9806,0;4.2858,.5024,0;2.4123,-2.071,0;.8675,-1.4978,0;-.4337,1.2545,0;-.4327,-.2506,0;1.368,2.5138,0;.368,2.5138,0;.868,3.0138,0;2.8483,1.7924,0;2.207,-3.9395,0;3.0311,-4.2058,0;

Duplicates CHEMBL5198298_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198298_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198298_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198298_p0_t0.sdf

Formula	C₁₂H₈ClN₃O₂S
MW	293.73
InChIKey	ZQMNZBJRGKSDFX-NLMIROKBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
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	2.1736
PSA	109.85
MR	81.8451
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.00332
PM7_Total_Energy_ev	-3173.69387
PM7_Electronic_Energy_ev	-20160.08796
PM7_Dipole_Debye	6.24303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	-1.726
PM7_COSMO_Area_square_ang	268.54
PM7_COSMO_Volue_cubic_ang	296.78
PM7_Electron_Affinity_ev	1.726
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	7.394
PM7_Global_Hardness_ev	3.697
PM7_Global_Softness_ev	0.2704895861509332
PM7_Chemical_Potential_ev	-5.423
PM7_Electronigativity_ev	5.423
PM7_Back_Donation_Energy_ev	-0.92425
PM7_Electrophilicity_ev	3.9774045171760886
OPENEYE_Name	(5~{E})-2-amino-5-(4-chloro-7-methyl-2-oxo-indolin-3-ylidene)thiazol-4-one
SMILES	c1cc(c2c(c1C)NC(=O)C2=C3C(=O)N=C(S3)N)Cl
Canonical_SMILES	NC1=NC(=O)/C(=C/2C(=O)Nc3c2c(Cl)ccc3C)/S1
InChI	1/C12H8ClN3O2S/c1-4-2-3-5(13)6-7(10(17)15-8(4)6)9-11(18)16-12(14)19-9/h2-3H,1H3,(H,15,17)(H2,14,16,18)/f/h15H,14H2
InChI_3D	1S/C12H8ClN3O2S/c1-4-2-3-5(13)6-7(10(17)15-8(4)6)9-11(18)16-12(14)19-9/h2-3H,1H3,(H,15,17)(H2,14,16,18)/b9-7+
AuxInfo	1/1/N:12,1,2,4,6,3,7,5,8,10,9,11,19,15,14,13,17,16,18/F:m/rA:27nCCCCCCCCCCCCNNNOOSClHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s3;w7;s8;s7;;s4;s9d11;s5s10;s11;d9;d10;s8s11;s6;s1;s2;s12;s12;s12;s14;s15;s15;/rC:0,1.0058,0;;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;3.0028,-1.2636,0;3.9548,-1.5698,0;3.2858,.5023,0;3.0033,-2.8832,0;.868,2.5138,0;3.9551,-2.5712,0;2.6938,1.3169,0;2.6959,-3.8347,0;4.7628,-.9806,0;4.2858,.5024,0;2.4123,-2.071,0;.8675,-1.4978,0;-.4337,1.2545,0;-.4327,-.2506,0;1.368,2.5138,0;.368,2.5138,0;.868,3.0138,0;2.8483,1.7924,0;2.207,-3.9395,0;3.0311,-4.2058,0;
Duplicates	CHEMBL5198298_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198298_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198298_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198298_p0_t0.sdf