CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16200 (5457)

Formula C₁₆H₁₂O₅

MW 284.27

InChIKey UUNPIWCQMVNINR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

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 1.44

logP 2.1902

PSA 83.83

MR 75.253

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.30839

PM7_Total_Energy_ev -3603.18174

PM7_Electronic_Energy_ev -24165.11761

PM7_Dipole_Debye 2.47326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.525

PM7_LUMO_Energy_ev -1.813

PM7_COSMO_Area_square_ang 280.91

PM7_COSMO_Volue_cubic_ang 310.61

PM7_Electron_Affinity_ev 1.813

PM7_Ionization_Energy_ev 9.525

PM7_Energy_Gap_ev 7.712

PM7_Global_Hardness_ev 3.856

PM7_Global_Softness_ev 0.25933609958506226

PM7_Chemical_Potential_ev -5.669

PM7_Electronigativity_ev 5.669

PM7_Back_Donation_Energy_ev -0.964

PM7_Electrophilicity_ev 4.167214859958507

OPENEYE_Name 1,6-dihydroxy-8-methoxy-3-methyl-anthracene-9,10-dione

SMILES c1c2c(c(cc1C)O)C(=O)c3c(cc(cc3OC)O)C2=O

Canonical_SMILES COc1cc(O)cc2c1C(=O)c1c(C2=O)cc(cc1O)C

InChI 1/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3

InChI_3D 1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3

AuxInfo 1/0/N:15,16,1,3,2,4,9,10,5,6,11,12,7,8,13,14,19,20,17,18,21/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;;d1;d2;s5;s6;s1d3;s2d4;s3d7;s4d8;s5s6;s7s8;s9;;d13;d14;s10;s11;s12s16;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s19;s20;/rC:.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;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6012,1.5123,0;2.6038,-.4989,0;-.8675,1.5031,0;5.2067,-2.0022,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.0817,1.5078,0;.8676,-1.4978,0;4.3412,-1.5013,0;.8679,2.0134,0;4.3406,2.0149,0;-.4327,-.2506,0;5.6486,-.2501,0;-1.1162,1.0694,0;-.6187,1.9368,0;-1.3012,1.7518,0;5.4571,-1.5694,0;4.9562,-2.4349,0;5.6394,-2.2526,0;6.0821,2.0078,0;1.3005,-1.7479,0;

Duplicates ChEBI16200

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16200.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16200.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16200.sdf

Formula	C₁₆H₁₂O₅
MW	284.27
InChIKey	UUNPIWCQMVNINR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
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	1.44
logP	2.1902
PSA	83.83
MR	75.253
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.30839
PM7_Total_Energy_ev	-3603.18174
PM7_Electronic_Energy_ev	-24165.11761
PM7_Dipole_Debye	2.47326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.525
PM7_LUMO_Energy_ev	-1.813
PM7_COSMO_Area_square_ang	280.91
PM7_COSMO_Volue_cubic_ang	310.61
PM7_Electron_Affinity_ev	1.813
PM7_Ionization_Energy_ev	9.525
PM7_Energy_Gap_ev	7.712
PM7_Global_Hardness_ev	3.856
PM7_Global_Softness_ev	0.25933609958506226
PM7_Chemical_Potential_ev	-5.669
PM7_Electronigativity_ev	5.669
PM7_Back_Donation_Energy_ev	-0.964
PM7_Electrophilicity_ev	4.167214859958507
OPENEYE_Name	1,6-dihydroxy-8-methoxy-3-methyl-anthracene-9,10-dione
SMILES	c1c2c(c(cc1C)O)C(=O)c3c(cc(cc3OC)O)C2=O
Canonical_SMILES	COc1cc(O)cc2c1C(=O)c1c(C2=O)cc(cc1O)C
InChI	1/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3
InChI_3D	1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3
AuxInfo	1/0/N:15,16,1,3,2,4,9,10,5,6,11,12,7,8,13,14,19,20,17,18,21/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;;d1;d2;s5;s6;s1d3;s2d4;s3d7;s4d8;s5s6;s7s8;s9;;d13;d14;s10;s11;s12s16;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s19;s20;/rC:.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;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6012,1.5123,0;2.6038,-.4989,0;-.8675,1.5031,0;5.2067,-2.0022,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.0817,1.5078,0;.8676,-1.4978,0;4.3412,-1.5013,0;.8679,2.0134,0;4.3406,2.0149,0;-.4327,-.2506,0;5.6486,-.2501,0;-1.1162,1.0694,0;-.6187,1.9368,0;-1.3012,1.7518,0;5.4571,-1.5694,0;4.9562,-2.4349,0;5.6394,-2.2526,0;6.0821,2.0078,0;1.3005,-1.7479,0;
Duplicates	ChEBI16200
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16200.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16200.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16200.sdf