CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6555 (2896)

Formula C₁₆H₁₂O₅

MW 284.27

InChIKey OBAYLECORSQIQW-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 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 2.0196

PSA 83.83

MR 74.653

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.1448

PM7_Total_Energy_ev -3602.93917

PM7_Electronic_Energy_ev -23939.49101

PM7_Dipole_Debye 1.9923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.686

PM7_LUMO_Energy_ev -1.877

PM7_COSMO_Area_square_ang 284.04

PM7_COSMO_Volue_cubic_ang 310.77

PM7_Electron_Affinity_ev 1.877

PM7_Ionization_Energy_ev 9.686

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -5.7815

PM7_Electronigativity_ev 5.7815

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 4.280412632859521

OPENEYE_Name 1,3-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione

SMILES c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)COC)O

Canonical_SMILES COCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1

InChI 1/C16H12O5/c1-21-7-11-12(17)6-10-13(16(11)20)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,17,20H,7H2,1H3

InChI_3D 1S/C16H12O5/c1-21-7-11-12(17)6-10-13(16(11)20)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,17,20H,7H2,1H3

AuxInfo 1/0/N:15,1,2,3,4,5,16,6,7,8,10,11,9,13,14,12,19,17,18,20,21/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s8;;s5d10;d9s10;s6s8;s7s9;;s10;d13;d14;s11;s12;s15s16;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s19;s20;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;4.3415,1.5149,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;5.2158,.0003,0;5.2154,1.0084,0;4.3422,-.5013,0;2.6012,1.5123,0;2.6038,-.4989,0;7.8124,-1.5023,0;6.0813,-.5006,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.0817,1.5078,0;4.3412,-1.5013,0;6.9469,-1.0014,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.3406,2.0149,0;7.562,-1.935,0;8.0628,-1.0695,0;8.2451,-1.7527,0;5.8309,-.9333,0;6.3318,-.0678,0;6.0821,2.0078,0;4.7739,-1.7517,0;

Duplicates ChEBI6555

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6555.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6555.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6555.sdf

Formula	C₁₆H₁₂O₅
MW	284.27
InChIKey	OBAYLECORSQIQW-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	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	2.0196
PSA	83.83
MR	74.653
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.1448
PM7_Total_Energy_ev	-3602.93917
PM7_Electronic_Energy_ev	-23939.49101
PM7_Dipole_Debye	1.9923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.686
PM7_LUMO_Energy_ev	-1.877
PM7_COSMO_Area_square_ang	284.04
PM7_COSMO_Volue_cubic_ang	310.77
PM7_Electron_Affinity_ev	1.877
PM7_Ionization_Energy_ev	9.686
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-5.7815
PM7_Electronigativity_ev	5.7815
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	4.280412632859521
OPENEYE_Name	1,3-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione
SMILES	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)COC)O
Canonical_SMILES	COCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1
InChI	1/C16H12O5/c1-21-7-11-12(17)6-10-13(16(11)20)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,17,20H,7H2,1H3
InChI_3D	1S/C16H12O5/c1-21-7-11-12(17)6-10-13(16(11)20)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,17,20H,7H2,1H3
AuxInfo	1/0/N:15,1,2,3,4,5,16,6,7,8,10,11,9,13,14,12,19,17,18,20,21/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s8;;s5d10;d9s10;s6s8;s7s9;;s10;d13;d14;s11;s12;s15s16;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s19;s20;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;4.3415,1.5149,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;5.2158,.0003,0;5.2154,1.0084,0;4.3422,-.5013,0;2.6012,1.5123,0;2.6038,-.4989,0;7.8124,-1.5023,0;6.0813,-.5006,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.0817,1.5078,0;4.3412,-1.5013,0;6.9469,-1.0014,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.3406,2.0149,0;7.562,-1.935,0;8.0628,-1.0695,0;8.2451,-1.7527,0;5.8309,-.9333,0;6.3318,-.0678,0;6.0821,2.0078,0;4.7739,-1.7517,0;
Duplicates	ChEBI6555
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6555.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6555.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6555.sdf