CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191066 (2533343)

Formula C₂₄H₁₃Br₃O₅

MW 621.08

InChIKey RBHVCMCZUPSYDL-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 -62.48194

PM7_Total_Energy_ev -5264.73585

PM7_Electronic_Energy_ev -42226.64472

PM7_Dipole_Debye 5.67094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.326

PM7_LUMO_Energy_ev -2.009

PM7_COSMO_Area_square_ang 458.85

PM7_COSMO_Volue_cubic_ang 531.2

PM7_Electron_Affinity_ev 2.009

PM7_Ionization_Energy_ev 9.326

PM7_Energy_Gap_ev 7.317

PM7_Global_Hardness_ev 3.6585

PM7_Global_Softness_ev 0.2733360666940003

PM7_Chemical_Potential_ev -5.6675

PM7_Electronigativity_ev 5.6675

PM7_Back_Donation_Energy_ev -0.914625

PM7_Electrophilicity_ev 4.389853252699194

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

SMILES c1cc(c(cc1C2=C(C(=O)OC2=Cc3ccc(c(c3)Br)O)C(=O)c4ccc(cc4)Br)Br)O

Canonical_SMILES Brc1ccc(cc1)C(=O)C1=C(/C(=C/c2ccc(c(c2)Br)O)/OC1=O)c1ccc(c(c1)Br)O

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

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

AuxInfo 1/0/N:2,3,4,1,7,8,6,5,10,23,9,13,12,11,16,18,17,15,14,21,19,20,24,22,30,32,31,29,28,26,25,27/E:(2,3)(5,6)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOBrBrBrHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;s1d9;s3d4;s2d10;s5;s6;s7d8;s9d14;s10d15;s11;d19;s19;s20;s13w21;s12s20;d22;d24;s21s22;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s28;s29;/rC:-1.5834,-.7039,0;-2.4168,2.5485,0;3.6075,-2.1251,0;3.4283,-.3994,0;-2.1758,-1.5096,0;-2.6293,3.5257,0;4.6074,-2.0213,0;4.4281,-.2956,0;-.1825,-1.7277,0;-.7202,2.9125,0;-.5888,-.8082,0;3.0231,-1.3137,0;-1.466,2.2385,0;-1.7695,-2.429,0;-1.8836,4.1997,0;5.0227,-1.106,0;-.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;6.0173,-1.0026,0;-.3666,-3.4574,0;-.1834,4.567,0;-1.7855,-.2465,0;-2.7877,2.2132,0;3.403,-2.5814,0;3.1343,.005,0;-2.6728,-1.4552,0;-3.1054,3.6786,0;4.8996,-2.427,0;4.6307,.1616,0;.3147,-1.7798,0;-.2449,2.7575,0;-1.6291,.9257,0;-2.8588,-3.1795,0;-2.5725,5.329,0;

Duplicates CHEMBL5191066

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191066.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191066.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191066.sdf

Formula	C₂₄H₁₃Br₃O₅
MW	621.08
InChIKey	RBHVCMCZUPSYDL-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	-62.48194
PM7_Total_Energy_ev	-5264.73585
PM7_Electronic_Energy_ev	-42226.64472
PM7_Dipole_Debye	5.67094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.326
PM7_LUMO_Energy_ev	-2.009
PM7_COSMO_Area_square_ang	458.85
PM7_COSMO_Volue_cubic_ang	531.2
PM7_Electron_Affinity_ev	2.009
PM7_Ionization_Energy_ev	9.326
PM7_Energy_Gap_ev	7.317
PM7_Global_Hardness_ev	3.6585
PM7_Global_Softness_ev	0.2733360666940003
PM7_Chemical_Potential_ev	-5.6675
PM7_Electronigativity_ev	5.6675
PM7_Back_Donation_Energy_ev	-0.914625
PM7_Electrophilicity_ev	4.389853252699194
OPENEYE_Name	(5~{Z})-3-(4-bromobenzoyl)-4-(3-bromo-4-hydroxy-phenyl)-5-[(3-bromo-4-hydroxy-phenyl)methylene]furan-2-one
SMILES	c1cc(c(cc1C2=C(C(=O)OC2=Cc3ccc(c(c3)Br)O)C(=O)c4ccc(cc4)Br)Br)O
Canonical_SMILES	Brc1ccc(cc1)C(=O)C1=C(/C(=C/c2ccc(c(c2)Br)O)/OC1=O)c1ccc(c(c1)Br)O
InChI	1/C24H13Br3O5/c25-15-5-2-13(3-6-15)23(30)22-21(14-4-8-19(29)17(27)11-14)20(32-24(22)31)10-12-1-7-18(28)16(26)9-12/h1-11,28-29H
InChI_3D	1S/C24H13Br3O5/c25-15-5-2-13(3-6-15)23(30)22-21(14-4-8-19(29)17(27)11-14)20(32-24(22)31)10-12-1-7-18(28)16(26)9-12/h1-11,28-29H/b20-10-
AuxInfo	1/0/N:2,3,4,1,7,8,6,5,10,23,9,13,12,11,16,18,17,15,14,21,19,20,24,22,30,32,31,29,28,26,25,27/E:(2,3)(5,6)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOBrBrBrHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;s1d9;s3d4;s2d10;s5;s6;s7d8;s9d14;s10d15;s11;d19;s19;s20;s13w21;s12s20;d22;d24;s21s22;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s28;s29;/rC:-1.5834,-.7039,0;-2.4168,2.5485,0;3.6075,-2.1251,0;3.4283,-.3994,0;-2.1758,-1.5096,0;-2.6293,3.5257,0;4.6074,-2.0213,0;4.4281,-.2956,0;-.1825,-1.7277,0;-.7202,2.9125,0;-.5888,-.8082,0;3.0231,-1.3137,0;-1.466,2.2385,0;-1.7695,-2.429,0;-1.8836,4.1997,0;5.0227,-1.106,0;-.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;6.0173,-1.0026,0;-.3666,-3.4574,0;-.1834,4.567,0;-1.7855,-.2465,0;-2.7877,2.2132,0;3.403,-2.5814,0;3.1343,.005,0;-2.6728,-1.4552,0;-3.1054,3.6786,0;4.8996,-2.427,0;4.6307,.1616,0;.3147,-1.7798,0;-.2449,2.7575,0;-1.6291,.9257,0;-2.8588,-3.1795,0;-2.5725,5.329,0;
Duplicates	CHEMBL5191066
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191066.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191066.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191066.sdf