CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28677 (8339)

Formula C₁₅H₁₀O₄

MW 254.24

InChIKey JXHLSZPLSSDYCF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 2.1816

PSA 74.6

MR 68.761

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.28363

PM7_Total_Energy_ev -3158.47503

PM7_Electronic_Energy_ev -20212.28163

PM7_Dipole_Debye 2.05619

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev -1.991

PM7_COSMO_Area_square_ang 251.22

PM7_COSMO_Volue_cubic_ang 272.48

PM7_Electron_Affinity_ev 1.991

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 7.079

PM7_Global_Hardness_ev 3.5395

PM7_Global_Softness_ev 0.28252578047746857

PM7_Chemical_Potential_ev -5.5305

PM7_Electronigativity_ev 5.5305

PM7_Back_Donation_Energy_ev -0.884875

PM7_Electrophilicity_ev 4.320727539200452

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

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

Canonical_SMILES Oc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)O

InChI 1/C15H10O4/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6,16-17H,1H3

InChI_3D 1S/C15H10O4/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6,16-17H,1H3

AuxInfo 1/0/N:15,1,2,3,4,5,10,6,7,11,8,9,12,13,14,18,19,16,17/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;s8;d5;s5d8;d9s10;s6s8;s7s9;s10;d13;d14;s11;s12;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;5.2154,1.0084,0;4.3422,-.5013,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;6.0817,1.5078,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3412,-1.5013,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;5.6486,-.2501,0;5.832,1.941,0;6.3315,1.0747,0;6.5149,1.7576,0;4.7739,-1.7517,0;3.9063,2.7641,0;

Duplicates ChEBI28677

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28677.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28677.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28677.sdf

Formula	C₁₅H₁₀O₄
MW	254.24
InChIKey	JXHLSZPLSSDYCF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	2.1816
PSA	74.6
MR	68.761
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.28363
PM7_Total_Energy_ev	-3158.47503
PM7_Electronic_Energy_ev	-20212.28163
PM7_Dipole_Debye	2.05619
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	-1.991
PM7_COSMO_Area_square_ang	251.22
PM7_COSMO_Volue_cubic_ang	272.48
PM7_Electron_Affinity_ev	1.991
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	7.079
PM7_Global_Hardness_ev	3.5395
PM7_Global_Softness_ev	0.28252578047746857
PM7_Chemical_Potential_ev	-5.5305
PM7_Electronigativity_ev	5.5305
PM7_Back_Donation_Energy_ev	-0.884875
PM7_Electrophilicity_ev	4.320727539200452
OPENEYE_Name	1,4-dihydroxy-2-methyl-anthracene-9,10-dione
SMILES	c1ccc2c(c1)C(=O)c3c(c(c(cc3O)C)O)C2=O
Canonical_SMILES	Oc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)O
InChI	1/C15H10O4/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6,16-17H,1H3
InChI_3D	1S/C15H10O4/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6,16-17H,1H3
AuxInfo	1/0/N:15,1,2,3,4,5,10,6,7,11,8,9,12,13,14,18,19,16,17/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;s8;d5;s5d8;d9s10;s6s8;s7s9;s10;d13;d14;s11;s12;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;5.2154,1.0084,0;4.3422,-.5013,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;6.0817,1.5078,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3412,-1.5013,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;5.6486,-.2501,0;5.832,1.941,0;6.3315,1.0747,0;6.5149,1.7576,0;4.7739,-1.7517,0;3.9063,2.7641,0;
Duplicates	ChEBI28677
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28677.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28677.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28677.sdf