CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02019 (2272)

Formula C₁₆H₁₂O₅

MW 284.27

InChIKey IXLRLZOYKJERRA-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

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 0.9

logP 1.8601

PSA 94.83

MR 74.9183

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.80707

PM7_Total_Energy_ev -3604.45883

PM7_Electronic_Energy_ev -23895.0045

PM7_Dipole_Debye 4.85396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.446

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 279.81

PM7_COSMO_Volue_cubic_ang 308.21

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 9.446

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -5.3435

PM7_Electronigativity_ev 5.3435

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 3.479950304692261

OPENEYE_Name 2-(1,8-dihydroxy-9-oxo-10~{H}-anthracen-2-yl)acetic acid

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

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

InChI 1/C16H12O5/c17-11-3-1-2-8-6-9-4-5-10(7-12(18)19)15(20)14(9)16(21)13(8)11/h1-5,17,20H,6-7H2,(H,18,19)/f/h18H

InChI_3D 1S/C16H12O5/c17-11-3-1-2-8-6-9-4-5-10(7-12(18)19)15(20)14(9)16(21)13(8)11/h1-5,17,20H,6-7H2,(H,18,19)

AuxInfo 1/1/N:1,2,5,3,4,15,16,8,9,10,11,14,6,7,12,13,19,18,21,20,17/E:(18,19)/F:1,2,5,3,4,15,16,8,9,10,11,14,6,7,12,13,19,21,18,20,17/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d6;s3d7;s4;d5s6;s7d10;s6s7;;s8s9;s10s14;d13;d14;s11;s12;s14;s1;s2;s3;s4;s5;s15;s15;s16;s16;s19;s20;s21;/rC:;.8679,.5078,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;6.9469,-2.007,0;2.6012,.5067,0;6.0813,-1.5062,0;2.6028,-2.5045,0;6.9459,-3.007,0;.8676,-2.5034,0;4.3412,-2.5069,0;7.8134,-1.5079,0;-.4337,.2487,0;.8679,1.0078,0;4.3406,1.0093,0;5.6486,.2525,0;-.4327,-1.2562,0;2.2783,.8885,0;2.922,.8902,0;6.3318,-1.0734,0;5.8309,-1.9389,0;1.3005,-2.7535,0;4.7739,-2.7573,0;8.2461,-1.7583,0;

Duplicates DB02019

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02019.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02019.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02019.sdf

Formula	C₁₆H₁₂O₅
MW	284.27
InChIKey	IXLRLZOYKJERRA-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
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	0.9
logP	1.8601
PSA	94.83
MR	74.9183
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.80707
PM7_Total_Energy_ev	-3604.45883
PM7_Electronic_Energy_ev	-23895.0045
PM7_Dipole_Debye	4.85396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.446
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	279.81
PM7_COSMO_Volue_cubic_ang	308.21
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	9.446
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-5.3435
PM7_Electronigativity_ev	5.3435
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	3.479950304692261
OPENEYE_Name	2-(1,8-dihydroxy-9-oxo-10~{H}-anthracen-2-yl)acetic acid
SMILES	c1cc2c(c(c1)O)C(=O)c3c(ccc(c3O)CC(=O)O)C2
Canonical_SMILES	OC(=O)Cc1ccc2c(c1O)C(=O)c1c(C2)cccc1O
InChI	1/C16H12O5/c17-11-3-1-2-8-6-9-4-5-10(7-12(18)19)15(20)14(9)16(21)13(8)11/h1-5,17,20H,6-7H2,(H,18,19)/f/h18H
InChI_3D	1S/C16H12O5/c17-11-3-1-2-8-6-9-4-5-10(7-12(18)19)15(20)14(9)16(21)13(8)11/h1-5,17,20H,6-7H2,(H,18,19)
AuxInfo	1/1/N:1,2,5,3,4,15,16,8,9,10,11,14,6,7,12,13,19,18,21,20,17/E:(18,19)/F:1,2,5,3,4,15,16,8,9,10,11,14,6,7,12,13,19,21,18,20,17/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d6;s3d7;s4;d5s6;s7d10;s6s7;;s8s9;s10s14;d13;d14;s11;s12;s14;s1;s2;s3;s4;s5;s15;s15;s16;s16;s19;s20;s21;/rC:;.8679,.5078,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;6.9469,-2.007,0;2.6012,.5067,0;6.0813,-1.5062,0;2.6028,-2.5045,0;6.9459,-3.007,0;.8676,-2.5034,0;4.3412,-2.5069,0;7.8134,-1.5079,0;-.4337,.2487,0;.8679,1.0078,0;4.3406,1.0093,0;5.6486,.2525,0;-.4327,-1.2562,0;2.2783,.8885,0;2.922,.8902,0;6.3318,-1.0734,0;5.8309,-1.9389,0;1.3005,-2.7535,0;4.7739,-2.7573,0;8.2461,-1.7583,0;
Duplicates	DB02019
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02019.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02019.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02019.sdf