CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3687 (1439)

Formula C₁₅H₁₀O₄

MW 254.24

InChIKey LQGUBLBATBMXHT-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 1.58

logP 2.1816

PSA 74.6

MR 68.761

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.23263

PM7_Total_Energy_ev -3158.62392

PM7_Electronic_Energy_ev -20124.06549

PM7_Dipole_Debye 1.84908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.63

PM7_LUMO_Energy_ev -1.982

PM7_COSMO_Area_square_ang 252.16

PM7_COSMO_Volue_cubic_ang 272.22

PM7_Electron_Affinity_ev 1.982

PM7_Ionization_Energy_ev 9.63

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -5.806

PM7_Electronigativity_ev 5.806

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 4.407640690376569

OPENEYE_Name 1,8-dihydroxy-3-methyl-anthracene-9,10-dione

SMILES c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)C)C2=O

Canonical_SMILES Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1

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

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

AuxInfo 1/0/N:15,1,2,3,4,5,10,6,7,11,12,8,9,13,14,18,19,16,17/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;;;s2;d4;d6;s7;s4d5;d3s8;s5d9;s6s7;s8s9;s10;d13;d14;s11;s12;s1;s2;s3;s4;s5;s15;s15;s15;s18;s19;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;5.2158,.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0003,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6012,1.5123,0;2.6038,-.4989,0;6.0817,1.5078,0;2.5985,2.5123,0;2.6028,-1.4989,0;.8676,-1.4978,0;4.3412,-1.5013,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;5.6486,-.2501,0;5.832,1.941,0;6.3315,1.0747,0;6.5149,1.7576,0;1.3005,-1.7479,0;4.7739,-1.7517,0;

Duplicates ChEBI3687

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3687.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3687.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3687.sdf

Formula	C₁₅H₁₀O₄
MW	254.24
InChIKey	LQGUBLBATBMXHT-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	1.58
logP	2.1816
PSA	74.6
MR	68.761
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.23263
PM7_Total_Energy_ev	-3158.62392
PM7_Electronic_Energy_ev	-20124.06549
PM7_Dipole_Debye	1.84908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.63
PM7_LUMO_Energy_ev	-1.982
PM7_COSMO_Area_square_ang	252.16
PM7_COSMO_Volue_cubic_ang	272.22
PM7_Electron_Affinity_ev	1.982
PM7_Ionization_Energy_ev	9.63
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-5.806
PM7_Electronigativity_ev	5.806
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	4.407640690376569
OPENEYE_Name	1,8-dihydroxy-3-methyl-anthracene-9,10-dione
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)C)C2=O
Canonical_SMILES	Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1
InChI	1/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3
InChI_3D	1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3
AuxInfo	1/0/N:15,1,2,3,4,5,10,6,7,11,12,8,9,13,14,18,19,16,17/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;;;s2;d4;d6;s7;s4d5;d3s8;s5d9;s6s7;s8s9;s10;d13;d14;s11;s12;s1;s2;s3;s4;s5;s15;s15;s15;s18;s19;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;5.2158,.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0003,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6012,1.5123,0;2.6038,-.4989,0;6.0817,1.5078,0;2.5985,2.5123,0;2.6028,-1.4989,0;.8676,-1.4978,0;4.3412,-1.5013,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;5.6486,-.2501,0;5.832,1.941,0;6.3315,1.0747,0;6.5149,1.7576,0;1.3005,-1.7479,0;4.7739,-1.7517,0;
Duplicates	ChEBI3687
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3687.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3687.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3687.sdf