CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08252 (7829)

Formula C₁₇H₁₂N₂O₃

MW 292.29

InChIKey SXAUIPSOPPASFY-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 4.659

PSA 82.25

MR 83.5483

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.58872

PM7_Total_Energy_ev -3506.29478

PM7_Electronic_Energy_ev -23980.28594

PM7_Dipole_Debye 2.2229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.389

PM7_LUMO_Energy_ev -1.017

PM7_COSMO_Area_square_ang 299.96

PM7_COSMO_Volue_cubic_ang 334.79

PM7_Electron_Affinity_ev 1.017

PM7_Ionization_Energy_ev 8.389

PM7_Energy_Gap_ev 7.372

PM7_Global_Hardness_ev 3.686

PM7_Global_Softness_ev 0.27129679869777534

PM7_Chemical_Potential_ev -4.703

PM7_Electronigativity_ev 4.703

PM7_Back_Donation_Energy_ev -0.9215

PM7_Electrophilicity_ev 3.000299647314162

OPENEYE_Name 2-[(~{E})-(4-hydroxy-1-naphthyl)azo]benzoic acid

SMILES c1ccc2c(c1)c(ccc2O)N=Nc3ccccc3C(=O)O

Canonical_SMILES OC(=O)c1ccccc1/N=N/c1ccc(c2c1cccc2)O

InChI 1/C17H12N2O3/c20-16-10-9-15(11-5-1-2-6-12(11)16)19-18-14-8-4-3-7-13(14)17(21)22/h1-10,20H,(H,21,22)/f/h21H

InChI_3D 1S/C17H12N2O3/c20-16-10-9-15(11-5-1-2-6-12(11)16)19-18-14-8-4-3-7-13(14)17(21)22/h1-10,20H,(H,21,22)/b19-18+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,17,19,18,21,20,22/E:(21,22)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,17,19,18,21,22,20/rA:34nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;s9;d5;d6s11;d7;d9s11;d8s13;d10s12;s13;s14;s15w18;d17;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;/rC:;0,1.0057,0;3.4693,-5.0094,0;2.6019,-4.5118,0;.8679,-.4978,0;.8679,1.5135,0;4.3369,-4.512,0;2.602,-3.5066,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;4.337,-3.5068,0;2.6038,-.4989,0;3.4695,-2.999,0;2.6012,1.5124,0;5.2045,-3.0095,0;2.6037,-1.4989,0;3.4696,-1.999,0;6.069,-3.5121,0;2.5985,2.5124,0;5.2076,-2.0095,0;-.4327,-.2506,0;-.4337,1.2544,0;3.4692,-5.5094,0;2.1692,-4.7624,0;.8677,-.9978,0;.8679,2.0135,0;4.7695,-4.7627,0;2.1683,-3.2578,0;3.9078,-.2478,0;3.9064,1.258,0;2.1648,2.7612,0;5.6414,-1.7608,0;

Duplicates DB08252

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08252.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08252.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08252.sdf

Formula	C₁₇H₁₂N₂O₃
MW	292.29
InChIKey	SXAUIPSOPPASFY-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	4.659
PSA	82.25
MR	83.5483
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.58872
PM7_Total_Energy_ev	-3506.29478
PM7_Electronic_Energy_ev	-23980.28594
PM7_Dipole_Debye	2.2229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.389
PM7_LUMO_Energy_ev	-1.017
PM7_COSMO_Area_square_ang	299.96
PM7_COSMO_Volue_cubic_ang	334.79
PM7_Electron_Affinity_ev	1.017
PM7_Ionization_Energy_ev	8.389
PM7_Energy_Gap_ev	7.372
PM7_Global_Hardness_ev	3.686
PM7_Global_Softness_ev	0.27129679869777534
PM7_Chemical_Potential_ev	-4.703
PM7_Electronigativity_ev	4.703
PM7_Back_Donation_Energy_ev	-0.9215
PM7_Electrophilicity_ev	3.000299647314162
OPENEYE_Name	2-[(~{E})-(4-hydroxy-1-naphthyl)azo]benzoic acid
SMILES	c1ccc2c(c1)c(ccc2O)N=Nc3ccccc3C(=O)O
Canonical_SMILES	OC(=O)c1ccccc1/N=N/c1ccc(c2c1cccc2)O
InChI	1/C17H12N2O3/c20-16-10-9-15(11-5-1-2-6-12(11)16)19-18-14-8-4-3-7-13(14)17(21)22/h1-10,20H,(H,21,22)/f/h21H
InChI_3D	1S/C17H12N2O3/c20-16-10-9-15(11-5-1-2-6-12(11)16)19-18-14-8-4-3-7-13(14)17(21)22/h1-10,20H,(H,21,22)/b19-18+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,17,19,18,21,20,22/E:(21,22)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,17,19,18,21,22,20/rA:34nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;s9;d5;d6s11;d7;d9s11;d8s13;d10s12;s13;s14;s15w18;d17;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;/rC:;0,1.0057,0;3.4693,-5.0094,0;2.6019,-4.5118,0;.8679,-.4978,0;.8679,1.5135,0;4.3369,-4.512,0;2.602,-3.5066,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;4.337,-3.5068,0;2.6038,-.4989,0;3.4695,-2.999,0;2.6012,1.5124,0;5.2045,-3.0095,0;2.6037,-1.4989,0;3.4696,-1.999,0;6.069,-3.5121,0;2.5985,2.5124,0;5.2076,-2.0095,0;-.4327,-.2506,0;-.4337,1.2544,0;3.4692,-5.5094,0;2.1692,-4.7624,0;.8677,-.9978,0;.8679,2.0135,0;4.7695,-4.7627,0;2.1683,-3.2578,0;3.9078,-.2478,0;3.9064,1.258,0;2.1648,2.7612,0;5.6414,-1.7608,0;
Duplicates	DB08252
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08252.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08252.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08252.sdf