CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197240_p0_t0 (2540100)

Formula C₁₈H₁₃BrN₂O₃S

MW 417.28

InChIKey HIQZARMNAVZCCO-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 4.0416

PSA 107.05

MR 105.609

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.67346

PM7_Total_Energy_ev -4042.7789

PM7_Electronic_Energy_ev -29862.26916

PM7_Dipole_Debye 7.1076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 363.8

PM7_COSMO_Volue_cubic_ang 414.52

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -5.2175

PM7_Electronigativity_ev 5.2175

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 3.342210712093309

OPENEYE_Name [2-[(~{Z})-(2-amino-4-oxo-thiazol-5-ylidene)methyl]-4-bromo-phenyl] 4-methylbenzoate

SMILES c1cc(ccc1C(=O)Oc2ccc(cc2C=C3C(=O)N=C(S3)N)Br)C

Canonical_SMILES Brc1ccc(c(c1)/C=C/1SC(=NC1=O)N)OC(=O)c1ccc(cc1)C

InChI 1/C18H13BrN2O3S/c1-10-2-4-11(5-3-10)17(23)24-14-7-6-13(19)8-12(14)9-15-16(22)21-18(20)25-15/h2-9H,1H3,(H2,20,21,22)/f/h20H2

InChI_3D 1S/C18H13BrN2O3S/c1-10-2-4-11(5-3-10)17(23)24-14-7-6-13(19)8-12(14)9-15-16(22)21-18(20)25-15/h2-9H,1H3,(H2,20,21,22)/b15-9-

AuxInfo 1/1/N:18,3,4,1,2,6,5,7,16,10,8,9,12,11,13,14,17,15,25,20,19,21,22,23,24/E:(2,3)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNNOOOSBrHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d9;s6d7;;s13;;s9w13;s8;s10;s14d15;s15;d14;d17;s11s17;s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s18;s18;s18;s20;s20;/rC:-5.8255,2.9704,0;-4.128,3.3293,0;-6.0334,3.9539,0;-4.336,4.3128,0;-4.2552,-.2698,0;-4.0473,-1.2533,0;-2.3498,-.8944,0;-4.8738,2.6631,0;-2.5577,.0891,0;-5.2897,4.63,0;-3.5094,.3963,0;-3.0935,-1.5706,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-4.667,1.6847,0;-5.4966,5.6084,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;-5.4108,1.0164,0;-3.7163,1.3747,0;.5007,1.5426,0;-2.8866,-2.5489,0;-6.1969,2.6357,0;-3.6529,3.1736,0;-6.5093,4.1075,0;-3.9631,4.6458,0;-4.7303,-.1141,0;-4.4202,-1.5864,0;-1.874,-1.048,0;-1.3618,1.7496,0;-5.9858,5.505,0;-5.0074,5.7118,0;-5.6,6.0976,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates CHEMBL5197240_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197240_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197240_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197240_p0_t0.sdf

Formula	C₁₈H₁₃BrN₂O₃S
MW	417.28
InChIKey	HIQZARMNAVZCCO-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	4.0416
PSA	107.05
MR	105.609
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.67346
PM7_Total_Energy_ev	-4042.7789
PM7_Electronic_Energy_ev	-29862.26916
PM7_Dipole_Debye	7.1076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	363.8
PM7_COSMO_Volue_cubic_ang	414.52
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-5.2175
PM7_Electronigativity_ev	5.2175
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	3.342210712093309
OPENEYE_Name	[2-[(~{Z})-(2-amino-4-oxo-thiazol-5-ylidene)methyl]-4-bromo-phenyl] 4-methylbenzoate
SMILES	c1cc(ccc1C(=O)Oc2ccc(cc2C=C3C(=O)N=C(S3)N)Br)C
Canonical_SMILES	Brc1ccc(c(c1)/C=C/1SC(=NC1=O)N)OC(=O)c1ccc(cc1)C
InChI	1/C18H13BrN2O3S/c1-10-2-4-11(5-3-10)17(23)24-14-7-6-13(19)8-12(14)9-15-16(22)21-18(20)25-15/h2-9H,1H3,(H2,20,21,22)/f/h20H2
InChI_3D	1S/C18H13BrN2O3S/c1-10-2-4-11(5-3-10)17(23)24-14-7-6-13(19)8-12(14)9-15-16(22)21-18(20)25-15/h2-9H,1H3,(H2,20,21,22)/b15-9-
AuxInfo	1/1/N:18,3,4,1,2,6,5,7,16,10,8,9,12,11,13,14,17,15,25,20,19,21,22,23,24/E:(2,3)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNNOOOSBrHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d9;s6d7;;s13;;s9w13;s8;s10;s14d15;s15;d14;d17;s11s17;s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s18;s18;s18;s20;s20;/rC:-5.8255,2.9704,0;-4.128,3.3293,0;-6.0334,3.9539,0;-4.336,4.3128,0;-4.2552,-.2698,0;-4.0473,-1.2533,0;-2.3498,-.8944,0;-4.8738,2.6631,0;-2.5577,.0891,0;-5.2897,4.63,0;-3.5094,.3963,0;-3.0935,-1.5706,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-4.667,1.6847,0;-5.4966,5.6084,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;-5.4108,1.0164,0;-3.7163,1.3747,0;.5007,1.5426,0;-2.8866,-2.5489,0;-6.1969,2.6357,0;-3.6529,3.1736,0;-6.5093,4.1075,0;-3.9631,4.6458,0;-4.7303,-.1141,0;-4.4202,-1.5864,0;-1.874,-1.048,0;-1.3618,1.7496,0;-5.9858,5.505,0;-5.0074,5.7118,0;-5.6,6.0976,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	CHEMBL5197240_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197240_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197240_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197240_p0_t0.sdf