CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190216_t0 (2532396)

Formula C₂₀H₁₆BrNO₄S

MW 446.31

InChIKey CRIKPAWPPFGCJH-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 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 4.7713

PSA 100.93

MR 110.413

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.40133

PM7_Total_Energy_ev -4438.30671

PM7_Electronic_Energy_ev -33252.3936

PM7_Dipole_Debye 2.57683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -1.377

PM7_COSMO_Area_square_ang 405.06

PM7_COSMO_Volue_cubic_ang 448.61

PM7_Electron_Affinity_ev 1.377

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 7.701

PM7_Global_Hardness_ev 3.8505

PM7_Global_Softness_ev 0.2597065316192702

PM7_Chemical_Potential_ev -5.2275

PM7_Electronigativity_ev 5.2275

PM7_Back_Donation_Energy_ev -0.962625

PM7_Electrophilicity_ev 3.548468543046358

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

SMILES c1ccc(cc1)NC2=C(C(=O)C(=Cc3ccc(c(c3)O)Br)S2)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=C(Nc2ccccc2)S/C(=Cc2ccc(c(c2)O)Br)/C1=O

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/h3-11,22-23H,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/h3-11,22-23H,2H2,1H3/b16-11-

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;;d13;s13;s15;s9w16;s13;;s19;s10s14;d15;d18;s11;s18s20;s14s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s19;s20;s20;s21;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;-1.6291,.9257,0;1.2993,5.0455,0;

Duplicates CHEMBL5190216_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190216_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190216_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190216_t0.sdf

Formula	C₂₀H₁₆BrNO₄S
MW	446.31
InChIKey	CRIKPAWPPFGCJH-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	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	4.7713
PSA	100.93
MR	110.413
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.40133
PM7_Total_Energy_ev	-4438.30671
PM7_Electronic_Energy_ev	-33252.3936
PM7_Dipole_Debye	2.57683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-1.377
PM7_COSMO_Area_square_ang	405.06
PM7_COSMO_Volue_cubic_ang	448.61
PM7_Electron_Affinity_ev	1.377
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	7.701
PM7_Global_Hardness_ev	3.8505
PM7_Global_Softness_ev	0.2597065316192702
PM7_Chemical_Potential_ev	-5.2275
PM7_Electronigativity_ev	5.2275
PM7_Back_Donation_Energy_ev	-0.962625
PM7_Electrophilicity_ev	3.548468543046358
OPENEYE_Name	ethyl (5~{Z})-2-anilino-5-[(4-bromo-3-hydroxy-phenyl)methylene]-4-oxo-thiophene-3-carboxylate
SMILES	c1ccc(cc1)NC2=C(C(=O)C(=Cc3ccc(c(c3)O)Br)S2)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C(Nc2ccccc2)S/C(=Cc2ccc(c(c2)O)Br)/C1=O
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/h3-11,22-23H,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/h3-11,22-23H,2H2,1H3/b16-11-
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;;d13;s13;s15;s9w16;s13;;s19;s10s14;d15;d18;s11;s18s20;s14s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s19;s20;s20;s21;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;-1.6291,.9257,0;1.2993,5.0455,0;
Duplicates	CHEMBL5190216_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190216_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190216_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190216_t0.sdf