CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13175 (10920)

Formula C₁₅H₁₀O₅

MW 270.24

InChIKey OZFQHULMMDWMIV-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

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 0.82

logP 1.9312

PSA 94.83

MR 70.3328

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.19447

PM7_Total_Energy_ev -3454.4139

PM7_Electronic_Energy_ev -21855.80257

PM7_Dipole_Debye 3.03337

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.617

PM7_LUMO_Energy_ev -1.678

PM7_COSMO_Area_square_ang 262.29

PM7_COSMO_Volue_cubic_ang 284.76

PM7_Electron_Affinity_ev 1.678

PM7_Ionization_Energy_ev 9.617

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -5.6475

PM7_Electronigativity_ev 5.6475

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 4.017414819246756

OPENEYE_Name 4,5-dihydroxy-10-oxo-9~{H}-anthracene-2-carboxylic acid

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

Canonical_SMILES Oc1cc(cc2c1C(=O)c1c(C2)cccc1O)C(=O)O

InChI 1/C15H10O5/c16-10-3-1-2-7-4-8-5-9(15(19)20)6-11(17)13(8)14(18)12(7)10/h1-3,5-6,16-17H,4H2,(H,19,20)/f/h19H

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

AuxInfo 1/1/N:1,2,3,15,4,5,9,10,8,11,12,6,7,13,14,18,19,16,17,20/E:(19,20)/F:1,2,3,15,4,5,9,10,8,11,12,6,7,13,14,18,19,16,20,17/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;;;;;d4s5;s2d6;s4d7;d3s6;d5s7;s6s7;s8;s9s10;d13;d14;s11;s12;s14;s1;s2;s3;s4;s5;s15;s15;s18;s19;s20;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;5.2158,.0003,0;1.7371,0,0;3.4738,-.0003,0;5.2154,1.0084,0;1.7358,1.0056,0;3.4735,1.0078,0;.8679,-.4978,0;4.3422,-.5013,0;2.6038,-.4989,0;6.0817,1.5078,0;2.6012,1.5123,0;2.6028,-1.4989,0;6.9475,1.0073,0;.8676,-1.4978,0;4.3412,-1.5013,0;6.0824,2.5078,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;5.6486,-.2501,0;2.2783,1.8941,0;2.922,1.8958,0;1.3005,-1.7479,0;4.7739,-1.7517,0;6.5156,2.7576,0;

Duplicates DB13175

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13175.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13175.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13175.sdf

Formula	C₁₅H₁₀O₅
MW	270.24
InChIKey	OZFQHULMMDWMIV-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
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	0.82
logP	1.9312
PSA	94.83
MR	70.3328
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.19447
PM7_Total_Energy_ev	-3454.4139
PM7_Electronic_Energy_ev	-21855.80257
PM7_Dipole_Debye	3.03337
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.617
PM7_LUMO_Energy_ev	-1.678
PM7_COSMO_Area_square_ang	262.29
PM7_COSMO_Volue_cubic_ang	284.76
PM7_Electron_Affinity_ev	1.678
PM7_Ionization_Energy_ev	9.617
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-5.6475
PM7_Electronigativity_ev	5.6475
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	4.017414819246756
OPENEYE_Name	4,5-dihydroxy-10-oxo-9~{H}-anthracene-2-carboxylic acid
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)C(=O)O)C2
Canonical_SMILES	Oc1cc(cc2c1C(=O)c1c(C2)cccc1O)C(=O)O
InChI	1/C15H10O5/c16-10-3-1-2-7-4-8-5-9(15(19)20)6-11(17)13(8)14(18)12(7)10/h1-3,5-6,16-17H,4H2,(H,19,20)/f/h19H
InChI_3D	1S/C15H10O5/c16-10-3-1-2-7-4-8-5-9(15(19)20)6-11(17)13(8)14(18)12(7)10/h1-3,5-6,16-17H,4H2,(H,19,20)
AuxInfo	1/1/N:1,2,3,15,4,5,9,10,8,11,12,6,7,13,14,18,19,16,17,20/E:(19,20)/F:1,2,3,15,4,5,9,10,8,11,12,6,7,13,14,18,19,16,20,17/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;;;;;d4s5;s2d6;s4d7;d3s6;d5s7;s6s7;s8;s9s10;d13;d14;s11;s12;s14;s1;s2;s3;s4;s5;s15;s15;s18;s19;s20;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;5.2158,.0003,0;1.7371,0,0;3.4738,-.0003,0;5.2154,1.0084,0;1.7358,1.0056,0;3.4735,1.0078,0;.8679,-.4978,0;4.3422,-.5013,0;2.6038,-.4989,0;6.0817,1.5078,0;2.6012,1.5123,0;2.6028,-1.4989,0;6.9475,1.0073,0;.8676,-1.4978,0;4.3412,-1.5013,0;6.0824,2.5078,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;5.6486,-.2501,0;2.2783,1.8941,0;2.922,1.8958,0;1.3005,-1.7479,0;4.7739,-1.7517,0;6.5156,2.7576,0;
Duplicates	DB13175
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13175.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13175.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13175.sdf