CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190210 (2532388)

Formula C₂₄H₁₃Br₃O₅

MW 621.08

InChIKey ZAOLVVICXRTZQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.21

logP 6.6197

PSA 83.83

MR 131.792

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.47955

PM7_Total_Energy_ev -5264.72249

PM7_Electronic_Energy_ev -42477.90894

PM7_Dipole_Debye 4.71602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.304

PM7_LUMO_Energy_ev -1.982

PM7_COSMO_Area_square_ang 457.97

PM7_COSMO_Volue_cubic_ang 531.38

PM7_Electron_Affinity_ev 1.982

PM7_Ionization_Energy_ev 9.304

PM7_Energy_Gap_ev 7.322

PM7_Global_Hardness_ev 3.661

PM7_Global_Softness_ev 0.27314941272876264

PM7_Chemical_Potential_ev -5.643

PM7_Electronigativity_ev 5.643

PM7_Back_Donation_Energy_ev -0.91525

PM7_Electrophilicity_ev 4.349009696804152

OPENEYE_Name (5~{Z})-3-(3-bromobenzoyl)-4-(3-bromo-4-hydroxy-phenyl)-5-[(3-bromo-4-hydroxy-phenyl)methylene]furan-2-one

SMILES c1cc(cc(c1)Br)C(=O)C2=C(C(=Cc3ccc(c(c3)Br)O)OC2=O)c4ccc(c(c4)Br)O

Canonical_SMILES Brc1cccc(c1)C(=O)C1=C(/C(=C/c2ccc(c(c2)Br)O)/OC1=O)c1ccc(c(c1)Br)O

InChI 1/C24H13Br3O5/c25-15-3-1-2-14(10-15)23(30)22-21(13-5-7-19(29)17(27)11-13)20(32-24(22)31)9-12-4-6-18(28)16(26)8-12/h1-11,28-29H

InChI_3D 1S/C24H13Br3O5/c25-15-3-1-2-14(10-15)23(30)22-21(13-5-7-19(29)17(27)11-13)20(32-24(22)31)9-12-4-6-18(28)16(26)8-12/h1-11,28-29H/b20-9-

AuxInfo 1/0/N:1,3,7,4,2,6,5,9,23,10,8,12,11,13,16,18,17,15,14,21,19,20,24,22,30,32,31,29,28,26,25,27/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOBrBrBrHHHHHHHHHHHHH/rB:;d1;;d2;d4;s1;;;;s2d8;s4d9;s3d10;s5;s6;d7s10;s8d14;s9d15;s11;d19;s19;s20;s12w21;s13s20;d22;d24;s21s22;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s28;s29;/rC:4.4265,-.2935,0;-1.5834,-.7039,0;3.4322,-.4012,0;-2.4168,2.5485,0;-2.1758,-1.5096,0;-2.6293,3.5257,0;5.0175,-1.1066,0;-.1825,-1.7277,0;-.7202,2.9125,0;3.6141,-2.1268,0;-.5888,-.8082,0;-1.466,2.2385,0;3.0231,-1.3137,0;-1.7695,-2.429,0;-1.8836,4.1997,0;4.6143,-2.0274,0;-.7708,-2.5427,0;-.9253,3.8965,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.0284,-1.417,0;2.2648,1.2595,0;1.6206,-2.3301,0;.5008,1.5426,0;-2.3619,-3.2346,0;-2.0962,5.1768,0;5.2023,-2.8362,0;-.3666,-3.4574,0;-.1834,4.567,0;4.6291,.1636,0;-1.7855,-.2465,0;3.1382,.0032,0;-2.7877,2.2132,0;-2.6728,-1.4552,0;-3.1054,3.6786,0;5.5146,-1.0528,0;.3147,-1.7798,0;-.2449,2.7575,0;3.4095,-2.583,0;-1.6291,.9257,0;-2.8588,-3.1795,0;-2.5725,5.329,0;

Duplicates CHEMBL5190210

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190210.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190210.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190210.sdf

Formula	C₂₄H₁₃Br₃O₅
MW	621.08
InChIKey	ZAOLVVICXRTZQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.21
logP	6.6197
PSA	83.83
MR	131.792
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.47955
PM7_Total_Energy_ev	-5264.72249
PM7_Electronic_Energy_ev	-42477.90894
PM7_Dipole_Debye	4.71602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.304
PM7_LUMO_Energy_ev	-1.982
PM7_COSMO_Area_square_ang	457.97
PM7_COSMO_Volue_cubic_ang	531.38
PM7_Electron_Affinity_ev	1.982
PM7_Ionization_Energy_ev	9.304
PM7_Energy_Gap_ev	7.322
PM7_Global_Hardness_ev	3.661
PM7_Global_Softness_ev	0.27314941272876264
PM7_Chemical_Potential_ev	-5.643
PM7_Electronigativity_ev	5.643
PM7_Back_Donation_Energy_ev	-0.91525
PM7_Electrophilicity_ev	4.349009696804152
OPENEYE_Name	(5~{Z})-3-(3-bromobenzoyl)-4-(3-bromo-4-hydroxy-phenyl)-5-[(3-bromo-4-hydroxy-phenyl)methylene]furan-2-one
SMILES	c1cc(cc(c1)Br)C(=O)C2=C(C(=Cc3ccc(c(c3)Br)O)OC2=O)c4ccc(c(c4)Br)O
Canonical_SMILES	Brc1cccc(c1)C(=O)C1=C(/C(=C/c2ccc(c(c2)Br)O)/OC1=O)c1ccc(c(c1)Br)O
InChI	1/C24H13Br3O5/c25-15-3-1-2-14(10-15)23(30)22-21(13-5-7-19(29)17(27)11-13)20(32-24(22)31)9-12-4-6-18(28)16(26)8-12/h1-11,28-29H
InChI_3D	1S/C24H13Br3O5/c25-15-3-1-2-14(10-15)23(30)22-21(13-5-7-19(29)17(27)11-13)20(32-24(22)31)9-12-4-6-18(28)16(26)8-12/h1-11,28-29H/b20-9-
AuxInfo	1/0/N:1,3,7,4,2,6,5,9,23,10,8,12,11,13,16,18,17,15,14,21,19,20,24,22,30,32,31,29,28,26,25,27/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOBrBrBrHHHHHHHHHHHHH/rB:;d1;;d2;d4;s1;;;;s2d8;s4d9;s3d10;s5;s6;d7s10;s8d14;s9d15;s11;d19;s19;s20;s12w21;s13s20;d22;d24;s21s22;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s28;s29;/rC:4.4265,-.2935,0;-1.5834,-.7039,0;3.4322,-.4012,0;-2.4168,2.5485,0;-2.1758,-1.5096,0;-2.6293,3.5257,0;5.0175,-1.1066,0;-.1825,-1.7277,0;-.7202,2.9125,0;3.6141,-2.1268,0;-.5888,-.8082,0;-1.466,2.2385,0;3.0231,-1.3137,0;-1.7695,-2.429,0;-1.8836,4.1997,0;4.6143,-2.0274,0;-.7708,-2.5427,0;-.9253,3.8965,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.0284,-1.417,0;2.2648,1.2595,0;1.6206,-2.3301,0;.5008,1.5426,0;-2.3619,-3.2346,0;-2.0962,5.1768,0;5.2023,-2.8362,0;-.3666,-3.4574,0;-.1834,4.567,0;4.6291,.1636,0;-1.7855,-.2465,0;3.1382,.0032,0;-2.7877,2.2132,0;-2.6728,-1.4552,0;-3.1054,3.6786,0;5.5146,-1.0528,0;.3147,-1.7798,0;-.2449,2.7575,0;3.4095,-2.583,0;-1.6291,.9257,0;-2.8588,-3.1795,0;-2.5725,5.329,0;
Duplicates	CHEMBL5190210
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190210.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190210.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190210.sdf