CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8608 (3863)

Formula C₁₅H₈O₇

MW 300.22

InChIKey OOKBSCGBRWBGFL-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 1.277

PSA 132.13

MR 72.7773

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.60829

PM7_Total_Energy_ev -4017.20852

PM7_Electronic_Energy_ev -26175.49036

PM7_Dipole_Debye 5.69323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.507

PM7_LUMO_Energy_ev -2.367

PM7_COSMO_Area_square_ang 271.66

PM7_COSMO_Volue_cubic_ang 297.97

PM7_Electron_Affinity_ev 2.367

PM7_Ionization_Energy_ev 9.507

PM7_Energy_Gap_ev 7.14

PM7_Global_Hardness_ev 3.57

PM7_Global_Softness_ev 0.2801120448179272

PM7_Chemical_Potential_ev -5.937

PM7_Electronigativity_ev 5.937

PM7_Back_Donation_Energy_ev -0.8925

PM7_Electrophilicity_ev 4.936690336134454

OPENEYE_Name 1,3,4-trihydroxy-9,10-dioxo-anthracene-2-carboxylic acid

SMILES c1ccc2c(c1)C(=O)c3c(c(c(c(c3O)C(=O)O)O)O)C2=O

Canonical_SMILES O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2O)O)C(=O)O

InChI 1/C15H8O7/c16-10-5-3-1-2-4-6(5)11(17)8-7(10)12(18)9(15(21)22)14(20)13(8)19/h1-4,18-20H,(H,21,22)/f/h21H

InChI_3D 1S/C15H8O7/c16-10-5-3-1-2-4-6(5)11(17)8-7(10)12(18)9(15(21)22)14(20)13(8)19/h1-4,18-20H,(H,21,22)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,13,14,10,11,12,15,16,17,19,20,21,18,22/E:(21,22)/F:1,2,3,4,5,6,7,8,9,13,14,10,11,12,15,16,17,19,20,21,22,18/rA:30nCCCCCCCCCCCCCCCOOOOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7d9;s8;s9d11;s5s7;s6s8;s9;d13;d14;d15;s10;s11;s12;s15;s1;s2;s3;s4;s19;s20;s21;s22;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2158,.0003,0;4.3422,-.5013,0;4.3415,1.5149,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;6.0813,-.5006,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0803,-1.5006,0;4.3412,-1.5013,0;4.3398,2.5149,0;6.0817,1.5078,0;6.9478,-.0014,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.7739,-1.7517,0;3.9063,2.7641,0;6.0821,2.0078,0;7.3806,-.2519,0;

Duplicates ChEBI8608

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8608.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8608.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8608.sdf

Formula	C₁₅H₈O₇
MW	300.22
InChIKey	OOKBSCGBRWBGFL-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	1.277
PSA	132.13
MR	72.7773
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.60829
PM7_Total_Energy_ev	-4017.20852
PM7_Electronic_Energy_ev	-26175.49036
PM7_Dipole_Debye	5.69323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.507
PM7_LUMO_Energy_ev	-2.367
PM7_COSMO_Area_square_ang	271.66
PM7_COSMO_Volue_cubic_ang	297.97
PM7_Electron_Affinity_ev	2.367
PM7_Ionization_Energy_ev	9.507
PM7_Energy_Gap_ev	7.14
PM7_Global_Hardness_ev	3.57
PM7_Global_Softness_ev	0.2801120448179272
PM7_Chemical_Potential_ev	-5.937
PM7_Electronigativity_ev	5.937
PM7_Back_Donation_Energy_ev	-0.8925
PM7_Electrophilicity_ev	4.936690336134454
OPENEYE_Name	1,3,4-trihydroxy-9,10-dioxo-anthracene-2-carboxylic acid
SMILES	c1ccc2c(c1)C(=O)c3c(c(c(c(c3O)C(=O)O)O)O)C2=O
Canonical_SMILES	O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2O)O)C(=O)O
InChI	1/C15H8O7/c16-10-5-3-1-2-4-6(5)11(17)8-7(10)12(18)9(15(21)22)14(20)13(8)19/h1-4,18-20H,(H,21,22)/f/h21H
InChI_3D	1S/C15H8O7/c16-10-5-3-1-2-4-6(5)11(17)8-7(10)12(18)9(15(21)22)14(20)13(8)19/h1-4,18-20H,(H,21,22)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,13,14,10,11,12,15,16,17,19,20,21,18,22/E:(21,22)/F:1,2,3,4,5,6,7,8,9,13,14,10,11,12,15,16,17,19,20,21,22,18/rA:30nCCCCCCCCCCCCCCCOOOOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7d9;s8;s9d11;s5s7;s6s8;s9;d13;d14;d15;s10;s11;s12;s15;s1;s2;s3;s4;s19;s20;s21;s22;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2158,.0003,0;4.3422,-.5013,0;4.3415,1.5149,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;6.0813,-.5006,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0803,-1.5006,0;4.3412,-1.5013,0;4.3398,2.5149,0;6.0817,1.5078,0;6.9478,-.0014,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.7739,-1.7517,0;3.9063,2.7641,0;6.0821,2.0078,0;7.3806,-.2519,0;
Duplicates	ChEBI8608
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8608.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8608.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8608.sdf