CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02020 (2273)

Formula C₁₄H₉NO₄

MW 255.23

InChIKey GCUCIFQCGJIRNT-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.0373

PSA 76.37

MR 71.0108

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.56363

PM7_Total_Energy_ev -3208.82132

PM7_Electronic_Energy_ev -20348.83054

PM7_Dipole_Debye 4.55451

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.543

PM7_LUMO_Energy_ev -1.885

PM7_COSMO_Area_square_ang 250.62

PM7_COSMO_Volue_cubic_ang 276.3

PM7_Electron_Affinity_ev 1.885

PM7_Ionization_Energy_ev 9.543

PM7_Energy_Gap_ev 7.658

PM7_Global_Hardness_ev 3.829

PM7_Global_Softness_ev 0.26116479498563594

PM7_Chemical_Potential_ev -5.714

PM7_Electronigativity_ev 5.714

PM7_Back_Donation_Energy_ev -0.95725

PM7_Electrophilicity_ev 4.263488639331418

OPENEYE_Name 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid

SMILES c1cc2cccc3c2c(c1)C(=O)N(C3=O)CC(=O)O

Canonical_SMILES OC(=O)Cn1c(=O)c2cccc3c2c(c1=O)ccc3

InChI 1/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)/f/h16H

InChI_3D 1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,14,7,9,10,13,8,11,12,15,18,19,16,17/E:(1,2)(3,4)(5,6)(9,10)(13,14)(16,17)(18,19)/F:1,2,3,4,5,6,14,7,9,10,13,8,11,12,15,19,18,16,17/E:(1,2)(3,4)(5,6)(9,10)(13,14)(18,19)/rA:28nCCCCCCCCCCCCCCNOOOOHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;s10;;s13;s11s12s14;d11;d12;d13;s13;s1;s2;s3;s4;s5;s6;s14;s14;s19;/rC:;3.4805,-.0074,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.8761,2.5245,0;2.6262,2.5061,0;1.7798,5.0192,0;1.7687,4.0192,0;1.7576,3.0193,0;.0145,3.032,0;3.4979,2.9961,0;2.6513,5.5095,0;.9193,5.5287,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9176,1.2517,0;2.2687,4.0137,0;1.2687,4.0248,0;.9249,6.0287,0;

Duplicates DB02020

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02020.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02020.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02020.sdf

Formula	C₁₄H₉NO₄
MW	255.23
InChIKey	GCUCIFQCGJIRNT-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.0373
PSA	76.37
MR	71.0108
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.56363
PM7_Total_Energy_ev	-3208.82132
PM7_Electronic_Energy_ev	-20348.83054
PM7_Dipole_Debye	4.55451
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.543
PM7_LUMO_Energy_ev	-1.885
PM7_COSMO_Area_square_ang	250.62
PM7_COSMO_Volue_cubic_ang	276.3
PM7_Electron_Affinity_ev	1.885
PM7_Ionization_Energy_ev	9.543
PM7_Energy_Gap_ev	7.658
PM7_Global_Hardness_ev	3.829
PM7_Global_Softness_ev	0.26116479498563594
PM7_Chemical_Potential_ev	-5.714
PM7_Electronigativity_ev	5.714
PM7_Back_Donation_Energy_ev	-0.95725
PM7_Electrophilicity_ev	4.263488639331418
OPENEYE_Name	2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetic acid
SMILES	c1cc2cccc3c2c(c1)C(=O)N(C3=O)CC(=O)O
Canonical_SMILES	OC(=O)Cn1c(=O)c2cccc3c2c(c1=O)ccc3
InChI	1/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)/f/h16H
InChI_3D	1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,14,7,9,10,13,8,11,12,15,18,19,16,17/E:(1,2)(3,4)(5,6)(9,10)(13,14)(16,17)(18,19)/F:1,2,3,4,5,6,14,7,9,10,13,8,11,12,15,19,18,16,17/E:(1,2)(3,4)(5,6)(9,10)(13,14)(18,19)/rA:28nCCCCCCCCCCCCCCNOOOOHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;s10;;s13;s11s12s14;d11;d12;d13;s13;s1;s2;s3;s4;s5;s6;s14;s14;s19;/rC:;3.4805,-.0074,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.8761,2.5245,0;2.6262,2.5061,0;1.7798,5.0192,0;1.7687,4.0192,0;1.7576,3.0193,0;.0145,3.032,0;3.4979,2.9961,0;2.6513,5.5095,0;.9193,5.5287,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9176,1.2517,0;2.2687,4.0137,0;1.2687,4.0248,0;.9249,6.0287,0;
Duplicates	DB02020
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02020.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02020.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02020.sdf