CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13174 (10919)

Formula C₁₅H₈O₆

MW 284.22

InChIKey FCDLCPWAQCPTKC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 4

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 0.29

logP 1.5714

PSA 111.9

MR 70.7543

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.35829

PM7_Total_Energy_ev -3722.14723

PM7_Electronic_Energy_ev -23504.46155

PM7_Dipole_Debye 1.23308

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.893

PM7_LUMO_Energy_ev -2.386

PM7_COSMO_Area_square_ang 264.67

PM7_COSMO_Volue_cubic_ang 289.01

PM7_Electron_Affinity_ev 2.386

PM7_Ionization_Energy_ev 9.893

PM7_Energy_Gap_ev 7.507

PM7_Global_Hardness_ev 3.7535

PM7_Global_Softness_ev 0.2664180098574664

PM7_Chemical_Potential_ev -6.1395

PM7_Electronigativity_ev 6.1395

PM7_Back_Donation_Energy_ev -0.938375

PM7_Electrophilicity_ev 5.021108332223259

OPENEYE_Name 4,5-dihydroxy-9,10-dioxo-anthracene-2-carboxylic acid

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

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

InChI 1/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)/f/h20H

InChI_3D 1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)

AuxInfo 1/1/N:1,2,3,4,5,10,6,7,11,12,8,9,13,14,15,19,20,16,17,18,21/E:(20,21)/F:1,2,3,4,5,10,6,7,11,12,8,9,13,14,15,19,20,16,17,21,18/rA:29nCCCCCCCCCCCCCCCOOOOOOHHHHHHHH/rB:d1;s1;;;s2;d4;d6;s7;s4d5;d3s8;s5d9;s6s7;s8s9;s10;d13;d14;d15;s11;s12;s15;s1;s2;s3;s4;s5;s19;s20;s21;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;5.2158,.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0003,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6012,1.5123,0;2.6038,-.4989,0;6.0817,1.5078,0;2.5985,2.5123,0;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;1.3005,-1.7479,0;4.7739,-1.7517,0;6.5156,2.7576,0;

Duplicates DB13174

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13174.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13174.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13174.sdf

Formula	C₁₅H₈O₆
MW	284.22
InChIKey	FCDLCPWAQCPTKC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	4
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	0.29
logP	1.5714
PSA	111.9
MR	70.7543
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.35829
PM7_Total_Energy_ev	-3722.14723
PM7_Electronic_Energy_ev	-23504.46155
PM7_Dipole_Debye	1.23308
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.893
PM7_LUMO_Energy_ev	-2.386
PM7_COSMO_Area_square_ang	264.67
PM7_COSMO_Volue_cubic_ang	289.01
PM7_Electron_Affinity_ev	2.386
PM7_Ionization_Energy_ev	9.893
PM7_Energy_Gap_ev	7.507
PM7_Global_Hardness_ev	3.7535
PM7_Global_Softness_ev	0.2664180098574664
PM7_Chemical_Potential_ev	-6.1395
PM7_Electronigativity_ev	6.1395
PM7_Back_Donation_Energy_ev	-0.938375
PM7_Electrophilicity_ev	5.021108332223259
OPENEYE_Name	4,5-dihydroxy-9,10-dioxo-anthracene-2-carboxylic acid
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)C(=O)O)C2=O
Canonical_SMILES	Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O
InChI	1/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)/f/h20H
InChI_3D	1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)
AuxInfo	1/1/N:1,2,3,4,5,10,6,7,11,12,8,9,13,14,15,19,20,16,17,18,21/E:(20,21)/F:1,2,3,4,5,10,6,7,11,12,8,9,13,14,15,19,20,16,17,21,18/rA:29nCCCCCCCCCCCCCCCOOOOOOHHHHHHHH/rB:d1;s1;;;s2;d4;d6;s7;s4d5;d3s8;s5d9;s6s7;s8s9;s10;d13;d14;d15;s11;s12;s15;s1;s2;s3;s4;s5;s19;s20;s21;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;5.2158,.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0003,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6012,1.5123,0;2.6038,-.4989,0;6.0817,1.5078,0;2.5985,2.5123,0;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;1.3005,-1.7479,0;4.7739,-1.7517,0;6.5156,2.7576,0;
Duplicates	DB13174
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13174.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13174.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13174.sdf