CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01250 (1474)

Formula C₁₄H₁₀N₂O₆

MW 302.24

InChIKey QQBDLJCYGRGAKP-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 2.9096

PSA 139.78

MR 75.0246

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.03497

PM7_Total_Energy_ev -3997.44776

PM7_Electronic_Energy_ev -24681.98856

PM7_Dipole_Debye 2.95602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.441

PM7_LUMO_Energy_ev -1.203

PM7_COSMO_Area_square_ang 303.34

PM7_COSMO_Volue_cubic_ang 321.69

PM7_Electron_Affinity_ev 1.203

PM7_Ionization_Energy_ev 9.441

PM7_Energy_Gap_ev 8.238

PM7_Global_Hardness_ev 4.119

PM7_Global_Softness_ev 0.24277737314882253

PM7_Chemical_Potential_ev -5.322

PM7_Electronigativity_ev 5.322

PM7_Back_Donation_Energy_ev -1.02975

PM7_Electrophilicity_ev 3.4381747997086674

OPENEYE_Name 5-[(~{E})-(3-carboxy-4-hydroxy-phenyl)azo]-2-hydroxy-benzoic acid

SMILES c1cc(c(cc1N=Nc2ccc(c(c2)C(=O)O)O)C(=O)O)O

Canonical_SMILES OC(=O)c1cc(/N=N/c2ccc(c(c2)C(=O)O)O)ccc1O

InChI 1/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/f/h19,21H

InChI_3D 1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/b16-15+

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,19,20,17,21,18,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/gE:(1,2)/F:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,19,20,21,17,22,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/rA:32nCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d5;s2d6;s3d7;s4d8;s7;s8;s9;s10w15;d13;d14;s11;s12;s13;s14;s1;s2;s3;s4;s5;s6;s19;s20;s21;s22;/rC:-.8675,.4975,0;1.7335,-2.9975,0;-.8675,1.5027,0;1.7335,-4.0027,0;.8675,.4975,0;-.0015,-2.9975,0;.8675,1.5027,0;-.0015,-4.0027,0;;.866,-2.5,0;0,2.0104,0;.866,-4.5104,0;1.735,2.0001,0;-.869,-4.5001,0;0,-1,0;.866,-1.5,0;2.5995,1.4976,0;-1.7335,-3.9976,0;0,3.0104,0;.866,-5.5104,0;1.7379,3.0001,0;-.8719,-5.5001,0;-1.3001,.2469,0;2.1662,-2.7469,0;-1.3012,1.7514,0;2.1673,-4.2514,0;1.3001,.2469,0;-.4341,-2.7469,0;-.433,3.2604,0;1.299,-5.7604,0;2.1717,3.2489,0;-1.3057,-5.7489,0;

Duplicates DB01250

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01250.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01250.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01250.sdf

Formula	C₁₄H₁₀N₂O₆
MW	302.24
InChIKey	QQBDLJCYGRGAKP-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	2.9096
PSA	139.78
MR	75.0246
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.03497
PM7_Total_Energy_ev	-3997.44776
PM7_Electronic_Energy_ev	-24681.98856
PM7_Dipole_Debye	2.95602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.441
PM7_LUMO_Energy_ev	-1.203
PM7_COSMO_Area_square_ang	303.34
PM7_COSMO_Volue_cubic_ang	321.69
PM7_Electron_Affinity_ev	1.203
PM7_Ionization_Energy_ev	9.441
PM7_Energy_Gap_ev	8.238
PM7_Global_Hardness_ev	4.119
PM7_Global_Softness_ev	0.24277737314882253
PM7_Chemical_Potential_ev	-5.322
PM7_Electronigativity_ev	5.322
PM7_Back_Donation_Energy_ev	-1.02975
PM7_Electrophilicity_ev	3.4381747997086674
OPENEYE_Name	5-[(~{E})-(3-carboxy-4-hydroxy-phenyl)azo]-2-hydroxy-benzoic acid
SMILES	c1cc(c(cc1N=Nc2ccc(c(c2)C(=O)O)O)C(=O)O)O
Canonical_SMILES	OC(=O)c1cc(/N=N/c2ccc(c(c2)C(=O)O)O)ccc1O
InChI	1/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/f/h19,21H
InChI_3D	1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/b16-15+
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,19,20,17,21,18,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/gE:(1,2)/F:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,19,20,21,17,22,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/rA:32nCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d5;s2d6;s3d7;s4d8;s7;s8;s9;s10w15;d13;d14;s11;s12;s13;s14;s1;s2;s3;s4;s5;s6;s19;s20;s21;s22;/rC:-.8675,.4975,0;1.7335,-2.9975,0;-.8675,1.5027,0;1.7335,-4.0027,0;.8675,.4975,0;-.0015,-2.9975,0;.8675,1.5027,0;-.0015,-4.0027,0;;.866,-2.5,0;0,2.0104,0;.866,-4.5104,0;1.735,2.0001,0;-.869,-4.5001,0;0,-1,0;.866,-1.5,0;2.5995,1.4976,0;-1.7335,-3.9976,0;0,3.0104,0;.866,-5.5104,0;1.7379,3.0001,0;-.8719,-5.5001,0;-1.3001,.2469,0;2.1662,-2.7469,0;-1.3012,1.7514,0;2.1673,-4.2514,0;1.3001,.2469,0;-.4341,-2.7469,0;-.433,3.2604,0;1.299,-5.7604,0;2.1717,3.2489,0;-1.3057,-5.7489,0;
Duplicates	DB01250
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01250.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01250.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01250.sdf