CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37498 (12091)

Formula C₁₄H₈O₈

MW 304.21

InChIKey MMRNCQMFQXTUGO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -1.47

logP 0.6956

PSA 155.52

MR 71.887

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.0169

PM7_Total_Energy_ev -4189.71226

PM7_Electronic_Energy_ev -27205.46037

PM7_Dipole_Debye 0.00824

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.154

PM7_LUMO_Energy_ev -2.382

PM7_COSMO_Area_square_ang 263.55

PM7_COSMO_Volue_cubic_ang 289.06

PM7_Electron_Affinity_ev 2.382

PM7_Ionization_Energy_ev 9.154

PM7_Energy_Gap_ev 6.772

PM7_Global_Hardness_ev 3.386

PM7_Global_Softness_ev 0.29533372711163614

PM7_Chemical_Potential_ev -5.768

PM7_Electronigativity_ev 5.768

PM7_Back_Donation_Energy_ev -0.8465

PM7_Electrophilicity_ev 4.912850561134081

OPENEYE_Name 1,2,4,5,6,8-hexahydroxyanthracene-9,10-dione

SMILES c1c(c2c(c(c1O)O)C(=O)c3c(c(c(cc3O)O)O)C2=O)O

Canonical_SMILES Oc1cc(O)c(c2c1C(=O)c1c(C2=O)c(O)cc(c1O)O)O

InChI 1/C14H8O8/c15-3-1-5(17)11(19)9-7(3)13(21)10-8(14(9)22)4(16)2-6(18)12(10)20/h1-2,15-20H

InChI_3D 1S/C14H8O8/c15-3-1-5(17)11(19)9-7(3)13(21)10-8(14(9)22)4(16)2-6(18)12(10)20/h1-2,15-20H

AuxInfo 1/0/N:1,2,7,8,9,10,3,4,5,6,11,12,13,14,17,18,19,20,21,22,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:30nCCCCCCCCCCCCCCOOOOOOOOHHHHHHHH/rB:;;;d3;d4;d1s3;d2s4;s1;s2;s5d9;s6d10;s3s6;s4s5;d13;d14;s7;s8;s9;s10;s11;s12;s1;s2;s17;s18;s19;s20;s21;s22;/rC:0,1.0056,0;5.2158,.0003,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.8679,1.5134,0;4.3422,-.5013,0;;5.2154,1.0084,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;2.5985,2.5123,0;2.6028,-1.4989,0;.8679,2.5134,0;4.3412,-1.5013,0;-.8653,-.5012,0;6.0817,1.5078,0;.8676,-1.4978,0;4.3398,2.5149,0;-.4337,1.2543,0;5.6486,-.2501,0;.4349,2.7634,0;4.7739,-1.7517,0;-.8646,-1.0012,0;6.0821,2.0078,0;1.3005,-1.7479,0;3.9063,2.7641,0;

Duplicates ChEBI37498

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37498.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37498.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37498.sdf

Formula	C₁₄H₈O₈
MW	304.21
InChIKey	MMRNCQMFQXTUGO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-1.47
logP	0.6956
PSA	155.52
MR	71.887
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.0169
PM7_Total_Energy_ev	-4189.71226
PM7_Electronic_Energy_ev	-27205.46037
PM7_Dipole_Debye	0.00824
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.154
PM7_LUMO_Energy_ev	-2.382
PM7_COSMO_Area_square_ang	263.55
PM7_COSMO_Volue_cubic_ang	289.06
PM7_Electron_Affinity_ev	2.382
PM7_Ionization_Energy_ev	9.154
PM7_Energy_Gap_ev	6.772
PM7_Global_Hardness_ev	3.386
PM7_Global_Softness_ev	0.29533372711163614
PM7_Chemical_Potential_ev	-5.768
PM7_Electronigativity_ev	5.768
PM7_Back_Donation_Energy_ev	-0.8465
PM7_Electrophilicity_ev	4.912850561134081
OPENEYE_Name	1,2,4,5,6,8-hexahydroxyanthracene-9,10-dione
SMILES	c1c(c2c(c(c1O)O)C(=O)c3c(c(c(cc3O)O)O)C2=O)O
Canonical_SMILES	Oc1cc(O)c(c2c1C(=O)c1c(C2=O)c(O)cc(c1O)O)O
InChI	1/C14H8O8/c15-3-1-5(17)11(19)9-7(3)13(21)10-8(14(9)22)4(16)2-6(18)12(10)20/h1-2,15-20H
InChI_3D	1S/C14H8O8/c15-3-1-5(17)11(19)9-7(3)13(21)10-8(14(9)22)4(16)2-6(18)12(10)20/h1-2,15-20H
AuxInfo	1/0/N:1,2,7,8,9,10,3,4,5,6,11,12,13,14,17,18,19,20,21,22,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:30nCCCCCCCCCCCCCCOOOOOOOOHHHHHHHH/rB:;;;d3;d4;d1s3;d2s4;s1;s2;s5d9;s6d10;s3s6;s4s5;d13;d14;s7;s8;s9;s10;s11;s12;s1;s2;s17;s18;s19;s20;s21;s22;/rC:0,1.0056,0;5.2158,.0003,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.8679,1.5134,0;4.3422,-.5013,0;;5.2154,1.0084,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;2.5985,2.5123,0;2.6028,-1.4989,0;.8679,2.5134,0;4.3412,-1.5013,0;-.8653,-.5012,0;6.0817,1.5078,0;.8676,-1.4978,0;4.3398,2.5149,0;-.4337,1.2543,0;5.6486,-.2501,0;.4349,2.7634,0;4.7739,-1.7517,0;-.8646,-1.0012,0;6.0821,2.0078,0;1.3005,-1.7479,0;3.9063,2.7641,0;
Duplicates	ChEBI37498
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37498.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37498.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37498.sdf