CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39077_m1_t0 (12630)

Formula C₂₀H₆Br₂N₂O₉

MW 578.08

InChIKey ZBQZBWKNGDEDOA-LGWGKNMVNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 43

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.73

logP 5.8364

PSA 175.31

MR 118.627

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.21656

PM7_Total_Energy_ev -6008.47274

PM7_Electronic_Energy_ev -48324.50838

PM7_Dipole_Debye 8.0897

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -3.316

PM7_LUMO_Energy_ev 3.405

PM7_COSMO_Area_square_ang 406.1

PM7_COSMO_Volue_cubic_ang 486.88

PM7_Electron_Affinity_ev -3.405

PM7_Ionization_Energy_ev 3.316

PM7_Energy_Gap_ev 6.721

PM7_Global_Hardness_ev 3.3605

PM7_Global_Softness_ev 0.29757476565987206

PM7_Chemical_Potential_ev 0.0445

PM7_Electronigativity_ev -0.0445

PM7_Back_Donation_Energy_ev -0.840125

PM7_Electrophilicity_ev 0.0002946362148489808

OPENEYE_Name 4',5'-dibromo-2',7'-dinitro-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-3',6'-diolate

SMILES c1ccc2c(c1)C(=O)OC23c4cc(c(c(c4Oc5c3cc(c(c5Br)[O-])[N+](=O)[O-])Br)[O-])[N+](=O)[O-]

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

InChI 1/C20H8Br2N2O9/c21-13-15(25)11(23(28)29)5-9-17(13)32-18-10(6-12(24(30)31)16(26)14(18)22)20(9)8-4-2-1-3-7(8)19(27)33-20/h1-6,25-26H/p-2/fC20H6Br2N2O9/h25-26h/q-2

InChI_3D 1S/C20H10Br2N2O9/c21-13-15(25)11(23(28)29)5-9-17(13)32-18-10(6-12(24(30)31)16(26)14(18)22)20(9)8-4-2-1-3-7(8)19(27)33-20/h1-6,25-26H,(H,28,29)(H,30,31)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,17,18,13,14,15,16,19,20,32,33,21,22,23,24,27,25,28,26,29,30,31/E:(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)(25,26)(28,29,30,31)/F:m/E:m/CRV:23.5,24.5/rA:39nCCCCCCCCCCCCCCCCCCCCN+N+O-O-O-O-OOOOOBrBrHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;d6;s5;s6;d11;d12;s9;s10;s13d15;s14d16;s7;s8s9s10;s11;s12;s13;s14;s21;s22;d19;d21;d22;s15s16;s19s20;s17;s18;s1;s2;s3;s4;s5;s6;/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;-.9761,-2.4241,0;4.1065,-3.5044,0;-1.184,-3.4022,0;3.8986,-4.4826,0;.5102,-3.7624,0;2.2044,-4.1225,0;-.4409,-4.0714,0;2.9475,-4.7916,0;2.4781,-1.0739,0;1.6691,-2.4752,0;-2.2766,-1.2531,0;5.0575,-3.1954,0;-2.1351,-3.7113,0;4.6417,-5.1517,0;-3.2277,-1.5621,0;5.2654,-2.2173,0;3.2213,-.4048,0;-2.0687,-.275,0;5.8007,-3.8646,0;1.2533,-4.4315,0;2.5827,-2.0685,0;-.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;

Duplicates ChEBI39077_m1_t0;ChEBI39077_m1_t1;ChEBI68617_t0;ChEBI68617_t1;ChEBI68618_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39077_m1_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39077_m1_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39077_m1_t0.sdf

Formula	C₂₀H₆Br₂N₂O₉
MW	578.08
InChIKey	ZBQZBWKNGDEDOA-LGWGKNMVNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	43
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.73
logP	5.8364
PSA	175.31
MR	118.627
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.21656
PM7_Total_Energy_ev	-6008.47274
PM7_Electronic_Energy_ev	-48324.50838
PM7_Dipole_Debye	8.0897
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-3.316
PM7_LUMO_Energy_ev	3.405
PM7_COSMO_Area_square_ang	406.1
PM7_COSMO_Volue_cubic_ang	486.88
PM7_Electron_Affinity_ev	-3.405
PM7_Ionization_Energy_ev	3.316
PM7_Energy_Gap_ev	6.721
PM7_Global_Hardness_ev	3.3605
PM7_Global_Softness_ev	0.29757476565987206
PM7_Chemical_Potential_ev	0.0445
PM7_Electronigativity_ev	-0.0445
PM7_Back_Donation_Energy_ev	-0.840125
PM7_Electrophilicity_ev	0.0002946362148489808
OPENEYE_Name	4',5'-dibromo-2',7'-dinitro-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-3',6'-diolate
SMILES	c1ccc2c(c1)C(=O)OC23c4cc(c(c(c4Oc5c3cc(c(c5Br)[O-])[N+](=O)[O-])Br)[O-])[N+](=O)[O-]
Canonical_SMILES	O=C1OC2(c3c1cccc3)c1cc([N](=O)O)c(c(c1Oc1c2cc([N](=O)O)c(c1Br)O)Br)O
InChI	1/C20H8Br2N2O9/c21-13-15(25)11(23(28)29)5-9-17(13)32-18-10(6-12(24(30)31)16(26)14(18)22)20(9)8-4-2-1-3-7(8)19(27)33-20/h1-6,25-26H/p-2/fC20H6Br2N2O9/h25-26h/q-2
InChI_3D	1S/C20H10Br2N2O9/c21-13-15(25)11(23(28)29)5-9-17(13)32-18-10(6-12(24(30)31)16(26)14(18)22)20(9)8-4-2-1-3-7(8)19(27)33-20/h1-6,25-26H,(H,28,29)(H,30,31)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,17,18,13,14,15,16,19,20,32,33,21,22,23,24,27,25,28,26,29,30,31/E:(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)(25,26)(28,29,30,31)/F:m/E:m/CRV:23.5,24.5/rA:39nCCCCCCCCCCCCCCCCCCCCN+N+O-O-O-O-OOOOOBrBrHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;d6;s5;s6;d11;d12;s9;s10;s13d15;s14d16;s7;s8s9s10;s11;s12;s13;s14;s21;s22;d19;d21;d22;s15s16;s19s20;s17;s18;s1;s2;s3;s4;s5;s6;/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;-.9761,-2.4241,0;4.1065,-3.5044,0;-1.184,-3.4022,0;3.8986,-4.4826,0;.5102,-3.7624,0;2.2044,-4.1225,0;-.4409,-4.0714,0;2.9475,-4.7916,0;2.4781,-1.0739,0;1.6691,-2.4752,0;-2.2766,-1.2531,0;5.0575,-3.1954,0;-2.1351,-3.7113,0;4.6417,-5.1517,0;-3.2277,-1.5621,0;5.2654,-2.2173,0;3.2213,-.4048,0;-2.0687,-.275,0;5.8007,-3.8646,0;1.2533,-4.4315,0;2.5827,-2.0685,0;-.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;
Duplicates	ChEBI39077_m1_t0;ChEBI39077_m1_t1;ChEBI68617_t0;ChEBI68617_t1;ChEBI68618_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39077_m1_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39077_m1_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39077_m1_t0.sdf