CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6554 (2895)

Formula C₁₅H₁₀O₅

MW 270.24

InChIKey AMIDUPFSOUCLQB-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 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.8

logP 1.3655

PSA 94.83

MR 69.9228

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.99855

PM7_Total_Energy_ev -3453.37289

PM7_Electronic_Energy_ev -22097.40942

PM7_Dipole_Debye 2.41597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.737

PM7_LUMO_Energy_ev -1.912

PM7_COSMO_Area_square_ang 263.03

PM7_COSMO_Volue_cubic_ang 286.7

PM7_Electron_Affinity_ev 1.912

PM7_Ionization_Energy_ev 9.737

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -5.8245

PM7_Electronigativity_ev 5.8245

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 4.335437731629393

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

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

Canonical_SMILES OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1

InChI 1/C15H10O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-5,16-17,20H,6H2

InChI_3D 1S/C15H10O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-5,16-17,20H,6H2

AuxInfo 1/0/N:1,2,3,4,5,15,6,7,8,10,11,9,13,14,12,20,18,16,17,19/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s8;;s5d10;d9s10;s6s8;s7s9;s10;d13;d14;s11;s12;s15;s1;s2;s3;s4;s5;s15;s15;s18;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;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;6.3318,-.0678,0;5.8309,-.9333,0;6.0821,2.0078,0;4.7739,-1.7517,0;7.3801,-.7519,0;

Duplicates ChEBI6554

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6554.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6554.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6554.sdf

Formula	C₁₅H₁₀O₅
MW	270.24
InChIKey	AMIDUPFSOUCLQB-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	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.8
logP	1.3655
PSA	94.83
MR	69.9228
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.99855
PM7_Total_Energy_ev	-3453.37289
PM7_Electronic_Energy_ev	-22097.40942
PM7_Dipole_Debye	2.41597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.737
PM7_LUMO_Energy_ev	-1.912
PM7_COSMO_Area_square_ang	263.03
PM7_COSMO_Volue_cubic_ang	286.7
PM7_Electron_Affinity_ev	1.912
PM7_Ionization_Energy_ev	9.737
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-5.8245
PM7_Electronigativity_ev	5.8245
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	4.335437731629393
OPENEYE_Name	1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione
SMILES	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)CO)O
Canonical_SMILES	OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1
InChI	1/C15H10O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-5,16-17,20H,6H2
InChI_3D	1S/C15H10O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-5,16-17,20H,6H2
AuxInfo	1/0/N:1,2,3,4,5,15,6,7,8,10,11,9,13,14,12,20,18,16,17,19/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s8;;s5d10;d9s10;s6s8;s7s9;s10;d13;d14;s11;s12;s15;s1;s2;s3;s4;s5;s15;s15;s18;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;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;6.3318,-.0678,0;5.8309,-.9333,0;6.0821,2.0078,0;4.7739,-1.7517,0;7.3801,-.7519,0;
Duplicates	ChEBI6554
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6554.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6554.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6554.sdf