CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8646 (3888)

Formula C₁₅H₁₀O₅

MW 270.24

InChIKey NLORVHQRZMJFEZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 1.8818

PSA 83.83

MR 70.287

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.03928

PM7_Total_Energy_ev -3452.85133

PM7_Electronic_Energy_ev -22447.33431

PM7_Dipole_Debye 1.14202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.395

PM7_LUMO_Energy_ev -1.838

PM7_COSMO_Area_square_ang 259.75

PM7_COSMO_Volue_cubic_ang 287.29

PM7_Electron_Affinity_ev 1.838

PM7_Ionization_Energy_ev 9.395

PM7_Energy_Gap_ev 7.557

PM7_Global_Hardness_ev 3.7785

PM7_Global_Softness_ev 0.2646552864893476

PM7_Chemical_Potential_ev -5.6165

PM7_Electronigativity_ev 5.6165

PM7_Back_Donation_Energy_ev -0.944625

PM7_Electrophilicity_ev 4.17428506682546

OPENEYE_Name 2,4-dihydroxy-1-methoxy-anthracene-9,10-dione

SMILES c1ccc2c(c1)C(=O)c3c(c(c(cc3O)O)OC)C2=O

Canonical_SMILES COc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O

InChI 1/C15H10O5/c1-20-15-10(17)6-9(16)11-12(15)14(19)8-5-3-2-4-7(8)13(11)18/h2-6,16-17H,1H3

InChI_3D 1S/C15H10O5/c1-20-15-10(17)6-9(16)11-12(15)14(19)8-5-3-2-4-7(8)13(11)18/h2-6,16-17H,1H3

AuxInfo 1/0/N:15,1,2,3,4,5,6,7,10,11,8,9,13,14,12,18,19,16,17,20/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;d5s8;s5;s9d11;s6s8;s7s9;;d13;d14;s10;s11;s12s15;s1;s2;s3;s4;s5;s15;s15;s15;s18;s19;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;5.2158,.0003,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3422,-.5013,0;5.2154,1.0084,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;3.4716,3.7634,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3412,-1.5013,0;6.0817,1.5078,0;4.3385,3.2649,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;5.6486,-.2501,0;3.2223,3.33,0;3.7208,4.1968,0;3.0381,4.0126,0;4.7739,-1.7517,0;6.0821,2.0078,0;

Duplicates ChEBI8646

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8646.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8646.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8646.sdf

Formula	C₁₅H₁₀O₅
MW	270.24
InChIKey	NLORVHQRZMJFEZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	1.8818
PSA	83.83
MR	70.287
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.03928
PM7_Total_Energy_ev	-3452.85133
PM7_Electronic_Energy_ev	-22447.33431
PM7_Dipole_Debye	1.14202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.395
PM7_LUMO_Energy_ev	-1.838
PM7_COSMO_Area_square_ang	259.75
PM7_COSMO_Volue_cubic_ang	287.29
PM7_Electron_Affinity_ev	1.838
PM7_Ionization_Energy_ev	9.395
PM7_Energy_Gap_ev	7.557
PM7_Global_Hardness_ev	3.7785
PM7_Global_Softness_ev	0.2646552864893476
PM7_Chemical_Potential_ev	-5.6165
PM7_Electronigativity_ev	5.6165
PM7_Back_Donation_Energy_ev	-0.944625
PM7_Electrophilicity_ev	4.17428506682546
OPENEYE_Name	2,4-dihydroxy-1-methoxy-anthracene-9,10-dione
SMILES	c1ccc2c(c1)C(=O)c3c(c(c(cc3O)O)OC)C2=O
Canonical_SMILES	COc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O
InChI	1/C15H10O5/c1-20-15-10(17)6-9(16)11-12(15)14(19)8-5-3-2-4-7(8)13(11)18/h2-6,16-17H,1H3
InChI_3D	1S/C15H10O5/c1-20-15-10(17)6-9(16)11-12(15)14(19)8-5-3-2-4-7(8)13(11)18/h2-6,16-17H,1H3
AuxInfo	1/0/N:15,1,2,3,4,5,6,7,10,11,8,9,13,14,12,18,19,16,17,20/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;d5s8;s5;s9d11;s6s8;s7s9;;d13;d14;s10;s11;s12s15;s1;s2;s3;s4;s5;s15;s15;s15;s18;s19;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;5.2158,.0003,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3422,-.5013,0;5.2154,1.0084,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;3.4716,3.7634,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3412,-1.5013,0;6.0817,1.5078,0;4.3385,3.2649,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;5.6486,-.2501,0;3.2223,3.33,0;3.7208,4.1968,0;3.0381,4.0126,0;4.7739,-1.7517,0;6.0821,2.0078,0;
Duplicates	ChEBI8646
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8646.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8646.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8646.sdf