CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03037 (3314)

Formula C₁₆H₁₀O₆

MW 298.25

InChIKey IKFRFGXQHSBCQM-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 1.5003

PSA 111.9

MR 75.3398

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.584

PM7_Total_Energy_ev -3872.21906

PM7_Electronic_Energy_ev -25552.62418

PM7_Dipole_Debye 1.89966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.716

PM7_LUMO_Energy_ev -2.121

PM7_COSMO_Area_square_ang 282.3

PM7_COSMO_Volue_cubic_ang 313.08

PM7_Electron_Affinity_ev 2.121

PM7_Ionization_Energy_ev 9.716

PM7_Energy_Gap_ev 7.595

PM7_Global_Hardness_ev 3.7975

PM7_Global_Softness_ev 0.2633311389071758

PM7_Chemical_Potential_ev -5.9185

PM7_Electronigativity_ev 5.9185

PM7_Back_Donation_Energy_ev -0.949375

PM7_Electrophilicity_ev 4.612066129032258

OPENEYE_Name 2-(1,8-dihydroxy-9,10-dioxo-2-anthryl)acetic acid

SMILES c1cc2c(c(c1)O)C(=O)c3c(ccc(c3O)CC(=O)O)C2=O

Canonical_SMILES OC(=O)Cc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1O

InChI 1/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)/f/h18H

InChI_3D 1S/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)

AuxInfo 1/1/N:1,2,5,4,3,16,10,6,7,11,15,8,9,12,13,14,20,19,22,21,17,18/E:(18,19)/F:1,2,5,4,3,16,10,6,7,11,15,8,9,12,13,14,20,22,19,21,17,18/rA:32nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;d6;d7;s4;d5s8;s9d10;s6s7;s8s9;;s10s15;d13;d14;d15;s11;s12;s15;s1;s2;s3;s4;s5;s16;s16;s20;s21;s22;/rC:;.8679,-.4978,0;4.3422,-.5013,0;5.2158,.0003,0;0,1.0056,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;5.2154,1.0084,0;.8679,1.5134,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;6.9481,2.0073,0;6.0817,1.5078,0;2.6029,-1.4989,0;2.5985,2.5123,0;7.8138,1.5067,0;.8679,2.5134,0;4.3398,2.5149,0;6.9487,3.0073,0;-.4327,-.2506,0;.8677,-.9978,0;4.3417,-1.0013,0;5.6486,-.2501,0;-.4337,1.2543,0;5.832,1.941,0;6.3315,1.0747,0;.4349,2.7634,0;3.9063,2.7641,0;7.3819,3.257,0;

Duplicates DB03037

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03037.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03037.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03037.sdf

Formula	C₁₆H₁₀O₆
MW	298.25
InChIKey	IKFRFGXQHSBCQM-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	1.5003
PSA	111.9
MR	75.3398
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.584
PM7_Total_Energy_ev	-3872.21906
PM7_Electronic_Energy_ev	-25552.62418
PM7_Dipole_Debye	1.89966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.716
PM7_LUMO_Energy_ev	-2.121
PM7_COSMO_Area_square_ang	282.3
PM7_COSMO_Volue_cubic_ang	313.08
PM7_Electron_Affinity_ev	2.121
PM7_Ionization_Energy_ev	9.716
PM7_Energy_Gap_ev	7.595
PM7_Global_Hardness_ev	3.7975
PM7_Global_Softness_ev	0.2633311389071758
PM7_Chemical_Potential_ev	-5.9185
PM7_Electronigativity_ev	5.9185
PM7_Back_Donation_Energy_ev	-0.949375
PM7_Electrophilicity_ev	4.612066129032258
OPENEYE_Name	2-(1,8-dihydroxy-9,10-dioxo-2-anthryl)acetic acid
SMILES	c1cc2c(c(c1)O)C(=O)c3c(ccc(c3O)CC(=O)O)C2=O
Canonical_SMILES	OC(=O)Cc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1O
InChI	1/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)/f/h18H
InChI_3D	1S/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)
AuxInfo	1/1/N:1,2,5,4,3,16,10,6,7,11,15,8,9,12,13,14,20,19,22,21,17,18/E:(18,19)/F:1,2,5,4,3,16,10,6,7,11,15,8,9,12,13,14,20,22,19,21,17,18/rA:32nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;d6;d7;s4;d5s8;s9d10;s6s7;s8s9;;s10s15;d13;d14;d15;s11;s12;s15;s1;s2;s3;s4;s5;s16;s16;s20;s21;s22;/rC:;.8679,-.4978,0;4.3422,-.5013,0;5.2158,.0003,0;0,1.0056,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;5.2154,1.0084,0;.8679,1.5134,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;6.9481,2.0073,0;6.0817,1.5078,0;2.6029,-1.4989,0;2.5985,2.5123,0;7.8138,1.5067,0;.8679,2.5134,0;4.3398,2.5149,0;6.9487,3.0073,0;-.4327,-.2506,0;.8677,-.9978,0;4.3417,-1.0013,0;5.6486,-.2501,0;-.4337,1.2543,0;5.832,1.941,0;6.3315,1.0747,0;.4349,2.7634,0;3.9063,2.7641,0;7.3819,3.257,0;
Duplicates	DB03037
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03037.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03037.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03037.sdf