CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7000 (3184)

Formula C₁₅H₁₀O₅

MW 270.24

InChIKey BATFHSIVMJJJAF-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 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 1.8872

PSA 94.83

MR 70.784

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.56337

PM7_Total_Energy_ev -3453.67591

PM7_Electronic_Energy_ev -22185.85515

PM7_Dipole_Debye 1.28485

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev -2.009

PM7_COSMO_Area_square_ang 259.99

PM7_COSMO_Volue_cubic_ang 285.22

PM7_Electron_Affinity_ev 2.009

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 7.314

PM7_Global_Hardness_ev 3.657

PM7_Global_Softness_ev 0.27344818156959255

PM7_Chemical_Potential_ev -5.666

PM7_Electronigativity_ev 5.666

PM7_Back_Donation_Energy_ev -0.91425

PM7_Electrophilicity_ev 4.389329505058791

OPENEYE_Name 1,2,5-trihydroxy-6-methyl-anthracene-9,10-dione

SMILES c1cc(c(c2c1C(=O)c3c(ccc(c3O)O)C2=O)O)C

Canonical_SMILES Cc1ccc2c(c1O)C(=O)c1c(C2=O)c(O)c(cc1)O

InChI 1/C15H10O5/c1-6-2-3-7-10(12(6)17)13(18)8-4-5-9(16)15(20)11(8)14(7)19/h2-5,16-17,20H,1H3

InChI_3D 1S/C15H10O5/c1-6-2-3-7-10(12(6)17)13(18)8-4-5-9(16)15(20)11(8)14(7)19/h2-5,16-17,20H,1H3

AuxInfo 1/0/N:15,3,1,2,4,9,5,6,10,7,8,11,14,13,12,18,19,17,16,20/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;d6;s3;s4;s7d9;s8d10;s5s8;s6s7;s9;d13;d14;s10;s11;s12;s1;s2;s3;s4;s15;s15;s15;s18;s19;s20;/rC:.8679,1.5134,0;4.3422,-.5013,0;0,1.0056,0;5.2158,.0003,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;;5.2154,1.0084,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;-.8653,-.5012,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.0817,1.5078,0;.8676,-1.4978,0;4.3398,2.5149,0;.8679,2.0134,0;4.3417,-1.0013,0;-.4337,1.2543,0;5.6486,-.2501,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;6.0821,2.0078,0;1.3005,-1.7479,0;3.9063,2.7641,0;

Duplicates ChEBI7000

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7000.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7000.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7000.sdf

Formula	C₁₅H₁₀O₅
MW	270.24
InChIKey	BATFHSIVMJJJAF-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	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	1.8872
PSA	94.83
MR	70.784
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.56337
PM7_Total_Energy_ev	-3453.67591
PM7_Electronic_Energy_ev	-22185.85515
PM7_Dipole_Debye	1.28485
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	-2.009
PM7_COSMO_Area_square_ang	259.99
PM7_COSMO_Volue_cubic_ang	285.22
PM7_Electron_Affinity_ev	2.009
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	7.314
PM7_Global_Hardness_ev	3.657
PM7_Global_Softness_ev	0.27344818156959255
PM7_Chemical_Potential_ev	-5.666
PM7_Electronigativity_ev	5.666
PM7_Back_Donation_Energy_ev	-0.91425
PM7_Electrophilicity_ev	4.389329505058791
OPENEYE_Name	1,2,5-trihydroxy-6-methyl-anthracene-9,10-dione
SMILES	c1cc(c(c2c1C(=O)c3c(ccc(c3O)O)C2=O)O)C
Canonical_SMILES	Cc1ccc2c(c1O)C(=O)c1c(C2=O)c(O)c(cc1)O
InChI	1/C15H10O5/c1-6-2-3-7-10(12(6)17)13(18)8-4-5-9(16)15(20)11(8)14(7)19/h2-5,16-17,20H,1H3
InChI_3D	1S/C15H10O5/c1-6-2-3-7-10(12(6)17)13(18)8-4-5-9(16)15(20)11(8)14(7)19/h2-5,16-17,20H,1H3
AuxInfo	1/0/N:15,3,1,2,4,9,5,6,10,7,8,11,14,13,12,18,19,17,16,20/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;d6;s3;s4;s7d9;s8d10;s5s8;s6s7;s9;d13;d14;s10;s11;s12;s1;s2;s3;s4;s15;s15;s15;s18;s19;s20;/rC:.8679,1.5134,0;4.3422,-.5013,0;0,1.0056,0;5.2158,.0003,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;;5.2154,1.0084,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;-.8653,-.5012,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.0817,1.5078,0;.8676,-1.4978,0;4.3398,2.5149,0;.8679,2.0134,0;4.3417,-1.0013,0;-.4337,1.2543,0;5.6486,-.2501,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;6.0821,2.0078,0;1.3005,-1.7479,0;3.9063,2.7641,0;
Duplicates	ChEBI7000
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7000.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7000.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7000.sdf