CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198298_p0_t1 (2541212)

Formula C₁₂H₈ClN₃O₂S

MW 293.73

InChIKey VKUUQAMAAGRTCY-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 37.10406

PM7_Total_Energy_ev -3172.22003

PM7_Electronic_Energy_ev -20263.12078

PM7_Dipole_Debye 4.4012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.693

PM7_LUMO_Energy_ev -2.27

PM7_COSMO_Area_square_ang 269.96

PM7_COSMO_Volue_cubic_ang 303.25

PM7_Electron_Affinity_ev 2.27

PM7_Ionization_Energy_ev 8.693

PM7_Energy_Gap_ev 6.423

PM7_Global_Hardness_ev 3.2115

PM7_Global_Softness_ev 0.31138097462245057

PM7_Chemical_Potential_ev -5.4815

PM7_Electronigativity_ev 5.4815

PM7_Back_Donation_Energy_ev -0.802875

PM7_Electrophilicity_ev 4.678007512066013

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

SMILES c1(c(nc(s1)N)O)C2=c3c(ccc(c3=NC2=O)C)Cl

Canonical_SMILES Nc1nc(c(s1)C1=c2c(Cl)ccc(c2=NC1=O)C)O

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/h2-3,18H,1H3,(H2,14,16)/f/h14H2

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/h2-3,18H,1H3,(H2,14,16)

AuxInfo 1/1/N:12,4,5,8,9,7,6,10,1,11,2,3,19,15,14,13,16,17,18/F:m/rA:27nCCCCCCCCCCCCNNNOOSClHHHHHHHH/rB:d1;;;s4;s1;d6;d4;d5s7;s7s8;s6;s8;s2d3;d10s11;s3;d11;s2;s1s3;s9;s4;s5;s12;s12;s12;s15;s15;s17;/rC:3.0028,-1.2636,0;3.9548,-1.5698,0;3.0033,-2.8832,0;0,1.0058,0;;2.6938,-.3125,0;1.736,-.0012,0;.868,1.5138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;3.9551,-2.5712,0;2.6938,1.3169,0;2.6959,-3.8347,0;4.2858,.5024,0;4.7628,-.9806,0;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;2.207,-3.9395,0;3.0311,-4.2058,0;5.2199,-1.1832,0;

Duplicates CHEMBL5198298_p0_t1;CHEMBL5198298_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198298_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198298_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198298_p0_t1.sdf

Formula	C₁₂H₈ClN₃O₂S
MW	293.73
InChIKey	VKUUQAMAAGRTCY-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	37.10406
PM7_Total_Energy_ev	-3172.22003
PM7_Electronic_Energy_ev	-20263.12078
PM7_Dipole_Debye	4.4012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.693
PM7_LUMO_Energy_ev	-2.27
PM7_COSMO_Area_square_ang	269.96
PM7_COSMO_Volue_cubic_ang	303.25
PM7_Electron_Affinity_ev	2.27
PM7_Ionization_Energy_ev	8.693
PM7_Energy_Gap_ev	6.423
PM7_Global_Hardness_ev	3.2115
PM7_Global_Softness_ev	0.31138097462245057
PM7_Chemical_Potential_ev	-5.4815
PM7_Electronigativity_ev	5.4815
PM7_Back_Donation_Energy_ev	-0.802875
PM7_Electrophilicity_ev	4.678007512066013
OPENEYE_Name	3-(2-amino-4-hydroxy-thiazol-5-yl)-4-chloro-7-methyl-indol-2-one
SMILES	c1(c(nc(s1)N)O)C2=c3c(ccc(c3=NC2=O)C)Cl
Canonical_SMILES	Nc1nc(c(s1)C1=c2c(Cl)ccc(c2=NC1=O)C)O
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/h2-3,18H,1H3,(H2,14,16)/f/h14H2
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/h2-3,18H,1H3,(H2,14,16)
AuxInfo	1/1/N:12,4,5,8,9,7,6,10,1,11,2,3,19,15,14,13,16,17,18/F:m/rA:27nCCCCCCCCCCCCNNNOOSClHHHHHHHH/rB:d1;;;s4;s1;d6;d4;d5s7;s7s8;s6;s8;s2d3;d10s11;s3;d11;s2;s1s3;s9;s4;s5;s12;s12;s12;s15;s15;s17;/rC:3.0028,-1.2636,0;3.9548,-1.5698,0;3.0033,-2.8832,0;0,1.0058,0;;2.6938,-.3125,0;1.736,-.0012,0;.868,1.5138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;3.9551,-2.5712,0;2.6938,1.3169,0;2.6959,-3.8347,0;4.2858,.5024,0;4.7628,-.9806,0;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;2.207,-3.9395,0;3.0311,-4.2058,0;5.2199,-1.1832,0;
Duplicates	CHEMBL5198298_p0_t1;CHEMBL5198298_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198298_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198298_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198298_p0_t1.sdf