CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188604 (102911)

Formula C₂₄H₁₀Br₆O₆

MW 873.76

InChIKey CJOZHMMQXWACBU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.71

logP 8.6128

PSA 104.06

MR 156.915

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.77842

PM7_Total_Energy_ev -6186.38559

PM7_Electronic_Energy_ev -53604.63924

PM7_Dipole_Debye 5.73789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.526

PM7_LUMO_Energy_ev -2.214

PM7_COSMO_Area_square_ang 497.06

PM7_COSMO_Volue_cubic_ang 630.3

PM7_Electron_Affinity_ev 2.214

PM7_Ionization_Energy_ev 9.526

PM7_Energy_Gap_ev 7.312

PM7_Global_Hardness_ev 3.656

PM7_Global_Softness_ev 0.2735229759299781

PM7_Chemical_Potential_ev -5.87

PM7_Electronigativity_ev 5.87

PM7_Back_Donation_Energy_ev -0.914

PM7_Electrophilicity_ev 4.712376914660831

OPENEYE_Name (5~{Z})-3-(3,5-dibromo-4-hydroxy-benzoyl)-4-(3,5-dibromo-4-hydroxy-phenyl)-5-[(3,5-dibromo-4-hydroxy-phenyl)methylene]furan-2-one

SMILES c1c(cc(c(c1Br)O)Br)C2=C(C(=O)OC2=Cc3cc(c(c(c3)Br)O)Br)C(=O)c4cc(c(c(c4)Br)O)Br

Canonical_SMILES O=C1O/C(=Cc2cc(Br)c(c(c2)Br)O)/C(=C1C(=O)c1cc(Br)c(c(c1)Br)O)c1cc(Br)c(c(c1)Br)O

InChI 1/C24H10Br6O6/c25-11-1-8(2-12(26)21(11)32)3-17-18(9-4-13(27)22(33)14(28)5-9)19(24(35)36-17)20(31)10-6-15(29)23(34)16(30)7-10/h1-7,32-34H

InChI_3D 1S/C24H10Br6O6/c25-11-1-8(2-12(26)21(11)32)3-17-18(9-4-13(27)22(33)14(28)5-9)19(24(35)36-17)20(31)10-6-15(29)23(34)16(30)7-10/h1-7,32-34H/b17-3-

AuxInfo 1/0/N:3,4,23,1,2,5,6,8,7,9,15,16,13,14,17,18,21,19,20,24,11,10,12,22,33,34,31,32,35,36,26,29,28,30,25,27/E:(1,2)(4,5)(6,7)(11,12)(13,14)(15,16)(25,26)(27,28)(29,30)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOBrBrBrBrBrBrHHHHHHHHHH/rB:;;;;;d1s2;d3s4;d5s6;;;;s1d10;d2s10;s3d11;d4s11;s5d12;d6s12;s7;d19;s19;s20;s8w21;s9s20;d22;d24;s21s22;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s23;s28;s29;s30;/rC:-1.5834,-.7039,0;-.1825,-1.7277,0;-.7241,2.909,0;-2.4217,2.5501,0;3.4322,-.4012,0;3.6141,-2.1268,0;-.5888,-.8082,0;-1.466,2.2385,0;3.0231,-1.3137,0;-1.7695,-2.429,0;-1.8838,4.1996,0;5.0175,-1.1066,0;-2.1758,-1.5096,0;-.7708,-2.5427,0;-.9281,3.888,0;-2.6354,3.5323,0;4.4265,-.2935,0;4.6143,-2.0274,0;;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;-2.0878,5.1786,0;6.0117,-.9989,0;-3.1699,-1.4008,0;-.3666,-3.4574,0;-.1833,4.5553,0;-3.5862,3.8423,0;4.8316,.6207,0;5.2023,-2.8362,0;-1.7855,-.2465,0;.3147,-1.7798,0;-.2487,2.754,0;-2.7926,2.2148,0;3.1382,.0032,0;3.4095,-2.583,0;-1.6291,.9257,0;-2.1611,-3.6925,0;-2.5627,5.335,0;6.3069,-1.4025,0;

Duplicates ChEBI188604

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188604.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188604.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188604.sdf

Formula	C₂₄H₁₀Br₆O₆
MW	873.76
InChIKey	CJOZHMMQXWACBU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.71
logP	8.6128
PSA	104.06
MR	156.915
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.77842
PM7_Total_Energy_ev	-6186.38559
PM7_Electronic_Energy_ev	-53604.63924
PM7_Dipole_Debye	5.73789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.526
PM7_LUMO_Energy_ev	-2.214
PM7_COSMO_Area_square_ang	497.06
PM7_COSMO_Volue_cubic_ang	630.3
PM7_Electron_Affinity_ev	2.214
PM7_Ionization_Energy_ev	9.526
PM7_Energy_Gap_ev	7.312
PM7_Global_Hardness_ev	3.656
PM7_Global_Softness_ev	0.2735229759299781
PM7_Chemical_Potential_ev	-5.87
PM7_Electronigativity_ev	5.87
PM7_Back_Donation_Energy_ev	-0.914
PM7_Electrophilicity_ev	4.712376914660831
OPENEYE_Name	(5~{Z})-3-(3,5-dibromo-4-hydroxy-benzoyl)-4-(3,5-dibromo-4-hydroxy-phenyl)-5-[(3,5-dibromo-4-hydroxy-phenyl)methylene]furan-2-one
SMILES	c1c(cc(c(c1Br)O)Br)C2=C(C(=O)OC2=Cc3cc(c(c(c3)Br)O)Br)C(=O)c4cc(c(c(c4)Br)O)Br
Canonical_SMILES	O=C1O/C(=Cc2cc(Br)c(c(c2)Br)O)/C(=C1C(=O)c1cc(Br)c(c(c1)Br)O)c1cc(Br)c(c(c1)Br)O
InChI	1/C24H10Br6O6/c25-11-1-8(2-12(26)21(11)32)3-17-18(9-4-13(27)22(33)14(28)5-9)19(24(35)36-17)20(31)10-6-15(29)23(34)16(30)7-10/h1-7,32-34H
InChI_3D	1S/C24H10Br6O6/c25-11-1-8(2-12(26)21(11)32)3-17-18(9-4-13(27)22(33)14(28)5-9)19(24(35)36-17)20(31)10-6-15(29)23(34)16(30)7-10/h1-7,32-34H/b17-3-
AuxInfo	1/0/N:3,4,23,1,2,5,6,8,7,9,15,16,13,14,17,18,21,19,20,24,11,10,12,22,33,34,31,32,35,36,26,29,28,30,25,27/E:(1,2)(4,5)(6,7)(11,12)(13,14)(15,16)(25,26)(27,28)(29,30)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOBrBrBrBrBrBrHHHHHHHHHH/rB:;;;;;d1s2;d3s4;d5s6;;;;s1d10;d2s10;s3d11;d4s11;s5d12;d6s12;s7;d19;s19;s20;s8w21;s9s20;d22;d24;s21s22;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s23;s28;s29;s30;/rC:-1.5834,-.7039,0;-.1825,-1.7277,0;-.7241,2.909,0;-2.4217,2.5501,0;3.4322,-.4012,0;3.6141,-2.1268,0;-.5888,-.8082,0;-1.466,2.2385,0;3.0231,-1.3137,0;-1.7695,-2.429,0;-1.8838,4.1996,0;5.0175,-1.1066,0;-2.1758,-1.5096,0;-.7708,-2.5427,0;-.9281,3.888,0;-2.6354,3.5323,0;4.4265,-.2935,0;4.6143,-2.0274,0;;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;-2.0878,5.1786,0;6.0117,-.9989,0;-3.1699,-1.4008,0;-.3666,-3.4574,0;-.1833,4.5553,0;-3.5862,3.8423,0;4.8316,.6207,0;5.2023,-2.8362,0;-1.7855,-.2465,0;.3147,-1.7798,0;-.2487,2.754,0;-2.7926,2.2148,0;3.1382,.0032,0;3.4095,-2.583,0;-1.6291,.9257,0;-2.1611,-3.6925,0;-2.5627,5.335,0;6.3069,-1.4025,0;
Duplicates	ChEBI188604
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188604.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188604.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188604.sdf