CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39078 (12631)

Formula C₂₀H₈Br₄O₅

MW 647.9

InChIKey DBZJJPROPLPMSN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

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 2

XLogP3 0

XLogP 5.64

logP 6.7158

PSA 75.99

MR 119.543

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.79775

PM7_Total_Energy_ev -4928.96447

PM7_Electronic_Energy_ev -39413.83197

PM7_Dipole_Debye 3.75399

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.523

PM7_LUMO_Energy_ev -1.236

PM7_COSMO_Area_square_ang 396

PM7_COSMO_Volue_cubic_ang 473.98

PM7_Electron_Affinity_ev 1.236

PM7_Ionization_Energy_ev 9.523

PM7_Energy_Gap_ev 8.287

PM7_Global_Hardness_ev 4.1435

PM7_Global_Softness_ev 0.24134186074574634

PM7_Chemical_Potential_ev -5.3795

PM7_Electronigativity_ev 5.3795

PM7_Back_Donation_Energy_ev -1.035875

PM7_Electrophilicity_ev 3.492098497646917

OPENEYE_Name 2',4',5',7'-tetrabromo-3',6'-dihydroxy-spiro[isobenzofuran-3,9'-xanthene]-1-one

SMILES c1ccc2c(c1)C(=O)OC23c4cc(c(c(c4Oc5c3cc(c(c5Br)O)Br)Br)O)Br

Canonical_SMILES O=C1OC2(c3c1cccc3)c1cc(Br)c(c(c1Oc1c2cc(Br)c(c1Br)O)Br)O

InChI 1/C20H8Br4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H

InChI_3D 1S/C20H8Br4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,15,16,17,18,13,14,11,12,19,20,26,27,28,29,24,25,21,22,23/E:(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)(25,26)/rA:37nCCCCCCCCCCCCCCCCCCCCOOOOOBrBrBrBrHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;d6;s9;s10;;;s5d13;s6d14;d11s13;d12s14;s7;s8s9s10;d19;s11s12;s19s20;s13;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s24;s25;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;-.0251,-2.1151,0;3.3633,-2.8353,0;1.5,-.866,0;1,-1.7321,0;.7181,-2.7842,0;2.4123,-3.1443,0;.5102,-3.7624,0;2.2044,-4.1225,0;-1.184,-3.4022,0;3.8986,-4.4826,0;-.9761,-2.4241,0;4.1065,-3.5044,0;-.4409,-4.0714,0;2.9475,-4.7916,0;2.4781,-1.0739,0;1.6691,-2.4752,0;3.2213,-.4048,0;1.2533,-4.4315,0;2.5827,-2.0685,0;-2.1351,-3.7113,0;4.6417,-5.1517,0;-1.7193,-1.755,0;5.0575,-3.1954,0;-.6488,-5.0495,0;2.7396,-5.7698,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;.0789,-1.626,0;3.4673,-2.3462,0;-2.2391,-4.2003,0;5.1172,-4.9972,0;

Duplicates ChEBI39078

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39078.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39078.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39078.sdf

Formula	C₂₀H₈Br₄O₅
MW	647.9
InChIKey	DBZJJPROPLPMSN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
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	2
XLogP3	0
XLogP	5.64
logP	6.7158
PSA	75.99
MR	119.543
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.79775
PM7_Total_Energy_ev	-4928.96447
PM7_Electronic_Energy_ev	-39413.83197
PM7_Dipole_Debye	3.75399
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.523
PM7_LUMO_Energy_ev	-1.236
PM7_COSMO_Area_square_ang	396
PM7_COSMO_Volue_cubic_ang	473.98
PM7_Electron_Affinity_ev	1.236
PM7_Ionization_Energy_ev	9.523
PM7_Energy_Gap_ev	8.287
PM7_Global_Hardness_ev	4.1435
PM7_Global_Softness_ev	0.24134186074574634
PM7_Chemical_Potential_ev	-5.3795
PM7_Electronigativity_ev	5.3795
PM7_Back_Donation_Energy_ev	-1.035875
PM7_Electrophilicity_ev	3.492098497646917
OPENEYE_Name	2',4',5',7'-tetrabromo-3',6'-dihydroxy-spiro[isobenzofuran-3,9'-xanthene]-1-one
SMILES	c1ccc2c(c1)C(=O)OC23c4cc(c(c(c4Oc5c3cc(c(c5Br)O)Br)Br)O)Br
Canonical_SMILES	O=C1OC2(c3c1cccc3)c1cc(Br)c(c(c1Oc1c2cc(Br)c(c1Br)O)Br)O
InChI	1/C20H8Br4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H
InChI_3D	1S/C20H8Br4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,15,16,17,18,13,14,11,12,19,20,26,27,28,29,24,25,21,22,23/E:(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)(25,26)/rA:37nCCCCCCCCCCCCCCCCCCCCOOOOOBrBrBrBrHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;d6;s9;s10;;;s5d13;s6d14;d11s13;d12s14;s7;s8s9s10;d19;s11s12;s19s20;s13;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s24;s25;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;-.0251,-2.1151,0;3.3633,-2.8353,0;1.5,-.866,0;1,-1.7321,0;.7181,-2.7842,0;2.4123,-3.1443,0;.5102,-3.7624,0;2.2044,-4.1225,0;-1.184,-3.4022,0;3.8986,-4.4826,0;-.9761,-2.4241,0;4.1065,-3.5044,0;-.4409,-4.0714,0;2.9475,-4.7916,0;2.4781,-1.0739,0;1.6691,-2.4752,0;3.2213,-.4048,0;1.2533,-4.4315,0;2.5827,-2.0685,0;-2.1351,-3.7113,0;4.6417,-5.1517,0;-1.7193,-1.755,0;5.0575,-3.1954,0;-.6488,-5.0495,0;2.7396,-5.7698,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;.0789,-1.626,0;3.4673,-2.3462,0;-2.2391,-4.2003,0;5.1172,-4.9972,0;
Duplicates	ChEBI39078
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39078.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39078.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39078.sdf