CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190216_t1 (2532397)

Formula C₂₀H₁₆BrNO₄S

MW 446.31

InChIKey LIZCHODVUHNFFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.8

logP 5.3478

PSA 104.42

MR 111.688

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.86693

PM7_Total_Energy_ev -4437.60526

PM7_Electronic_Energy_ev -33316.25395

PM7_Dipole_Debye 5.56722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -1.692

PM7_COSMO_Area_square_ang 404.2

PM7_COSMO_Volue_cubic_ang 449.82

PM7_Electron_Affinity_ev 1.692

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 7.414

PM7_Global_Hardness_ev 3.707

PM7_Global_Softness_ev 0.2697599136768276

PM7_Chemical_Potential_ev -5.399

PM7_Electronigativity_ev 5.399

PM7_Back_Donation_Energy_ev -0.92675

PM7_Electrophilicity_ev 3.931642972754249

OPENEYE_Name ethyl (2~{Z},5~{Z})-5-[(4-bromo-3-hydroxy-phenyl)methylene]-4-hydroxy-2-phenylimino-thiophene-3-carboxylate

SMILES c1ccc(cc1)N=C2C(=C(C(=Cc3ccc(c(c3)O)Br)S2)O)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=C(O)/C(=C/c2ccc(c(c2)O)Br)/S/C/1=Nc1ccccc1

InChI 1/C20H16BrNO4S/c1-2-26-20(25)17-18(24)16(11-12-8-9-14(21)15(23)10-12)27-19(17)22-13-6-4-3-5-7-13/h3-11,23-24H,2H2,1H3

InChI_3D 1S/C20H16BrNO4S/c1-2-26-20(25)17-18(24)16(11-12-8-9-14(21)15(23)10-12)27-19(17)22-13-6-4-3-5-7-13/h3-11,23-24H,2H2,1H3/b16-11-,22-19-

AuxInfo 1/0/N:19,20,1,2,3,5,6,4,7,8,17,9,10,12,11,16,13,15,14,18,27,21,24,22,23,25,26/E:(4,5)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCCNOOOOSBrHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s8;s7d11;;s13;d13;s15;s9w16;s13;;s19;s10w14;s15;d18;s11;s18s20;s14s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s19;s20;s20;s22;s24;/rC:-1.8848,4.2048,0;-.9327,3.8989,0;-2.6296,3.5375,0;3.4265,2.5423,0;-.7233,2.9158,0;-2.4202,2.5543,0;3.6368,3.5252,0;1.7299,2.9054,0;2.4741,2.2373,0;-1.466,2.2385,0;1.9403,3.8883,0;2.8948,4.2032,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;-.5888,-.8082,0;-1.361,-3.3388,0;-.7722,-2.5306,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.5832,-.7024,0;1.1961,4.5563,0;-.1833,-1.7223,0;.5008,1.5426,0;3.1041,5.1811,0;-1.989,4.6938,0;-.5617,4.2342,0;-3.105,3.6925,0;3.7971,2.2066,0;-.2472,2.7629,0;-2.7926,2.2207,0;4.113,3.6776,0;1.2544,2.7508,0;2.6359,.9244,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;-1.1763,-2.2361,0;-.368,-2.825,0;1.3844,-1.2663,0;1.2993,5.0455,0;

Duplicates CHEMBL5190216_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190216_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190216_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190216_t1.sdf

Formula	C₂₀H₁₆BrNO₄S
MW	446.31
InChIKey	LIZCHODVUHNFFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.8
logP	5.3478
PSA	104.42
MR	111.688
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.86693
PM7_Total_Energy_ev	-4437.60526
PM7_Electronic_Energy_ev	-33316.25395
PM7_Dipole_Debye	5.56722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-1.692
PM7_COSMO_Area_square_ang	404.2
PM7_COSMO_Volue_cubic_ang	449.82
PM7_Electron_Affinity_ev	1.692
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	7.414
PM7_Global_Hardness_ev	3.707
PM7_Global_Softness_ev	0.2697599136768276
PM7_Chemical_Potential_ev	-5.399
PM7_Electronigativity_ev	5.399
PM7_Back_Donation_Energy_ev	-0.92675
PM7_Electrophilicity_ev	3.931642972754249
OPENEYE_Name	ethyl (2~{Z},5~{Z})-5-[(4-bromo-3-hydroxy-phenyl)methylene]-4-hydroxy-2-phenylimino-thiophene-3-carboxylate
SMILES	c1ccc(cc1)N=C2C(=C(C(=Cc3ccc(c(c3)O)Br)S2)O)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C(O)/C(=C/c2ccc(c(c2)O)Br)/S/C/1=Nc1ccccc1
InChI	1/C20H16BrNO4S/c1-2-26-20(25)17-18(24)16(11-12-8-9-14(21)15(23)10-12)27-19(17)22-13-6-4-3-5-7-13/h3-11,23-24H,2H2,1H3
InChI_3D	1S/C20H16BrNO4S/c1-2-26-20(25)17-18(24)16(11-12-8-9-14(21)15(23)10-12)27-19(17)22-13-6-4-3-5-7-13/h3-11,23-24H,2H2,1H3/b16-11-,22-19-
AuxInfo	1/0/N:19,20,1,2,3,5,6,4,7,8,17,9,10,12,11,16,13,15,14,18,27,21,24,22,23,25,26/E:(4,5)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCCNOOOOSBrHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s8;s7d11;;s13;d13;s15;s9w16;s13;;s19;s10w14;s15;d18;s11;s18s20;s14s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s19;s20;s20;s22;s24;/rC:-1.8848,4.2048,0;-.9327,3.8989,0;-2.6296,3.5375,0;3.4265,2.5423,0;-.7233,2.9158,0;-2.4202,2.5543,0;3.6368,3.5252,0;1.7299,2.9054,0;2.4741,2.2373,0;-1.466,2.2385,0;1.9403,3.8883,0;2.8948,4.2032,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;-.5888,-.8082,0;-1.361,-3.3388,0;-.7722,-2.5306,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.5832,-.7024,0;1.1961,4.5563,0;-.1833,-1.7223,0;.5008,1.5426,0;3.1041,5.1811,0;-1.989,4.6938,0;-.5617,4.2342,0;-3.105,3.6925,0;3.7971,2.2066,0;-.2472,2.7629,0;-2.7926,2.2207,0;4.113,3.6776,0;1.2544,2.7508,0;2.6359,.9244,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;-1.1763,-2.2361,0;-.368,-2.825,0;1.3844,-1.2663,0;1.2993,5.0455,0;
Duplicates	CHEMBL5190216_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190216_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190216_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190216_t1.sdf