CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179843 (95772)

Formula C₁₆H₁₂N₂O₃

MW 280.28

InChIKey AKAPJADGYIGRPD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 4.372

PSA 85.41

MR 80.635

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.78067

PM7_Total_Energy_ev -3383.28808

PM7_Electronic_Energy_ev -22148.90853

PM7_Dipole_Debye 2.39957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.513

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 293.86

PM7_COSMO_Volue_cubic_ang 321.43

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 8.513

PM7_Energy_Gap_ev 7.352

PM7_Global_Hardness_ev 3.676

PM7_Global_Softness_ev 0.2720348204570185

PM7_Chemical_Potential_ev -4.837

PM7_Electronigativity_ev 4.837

PM7_Back_Donation_Energy_ev -0.919

PM7_Electrophilicity_ev 3.182340723612622

OPENEYE_Name 1-[(~{E})-(4-hydroxyphenyl)azo]naphthalene-2,6-diol

SMILES c1cc(c(c2c1cc(cc2)O)N=Nc3ccc(cc3)O)O

Canonical_SMILES Oc1ccc(cc1)/N=N/c1c(O)ccc2c1ccc(c2)O

InChI 1/C16H12N2O3/c19-12-4-2-11(3-5-12)17-18-16-14-7-6-13(20)9-10(14)1-8-15(16)21/h1-9,19-21H

InChI_3D 1S/C16H12N2O3/c19-12-4-2-11(3-5-12)17-18-16-14-7-6-13(20)9-10(14)1-8-15(16)21/h1-9,19-21H/b18-17+

AuxInfo 1/0/N:1,3,4,7,8,6,2,5,9,10,12,14,15,11,16,13,17,18,19,20,21/E:(2,3)(4,5)/rA:33nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;s1s9;s2d10;s3d4;s11;s7d8;s6d9;s5d13;s12;s13w17;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s21;/rC:2.6038,-.4989,0;.8679,1.5135,0;.8597,4.5053,0;2.5947,4.5099,0;3.4748,.0022,0;0,1.0057,0;.857,5.5105,0;2.592,5.5151,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;1.7285,4.0101,0;2.6012,1.5124,0;1.7231,6.0205,0;;3.4735,1.0079,0;1.7312,3.0101,0;2.5985,2.5124,0;1.7205,7.0205,0;-.8653,-.5012,0;4.3394,1.5081,0;2.6037,-.9989,0;.8679,2.0135,0;.4277,4.2535,0;3.028,4.2604,0;3.9078,-.2479,0;-.4337,1.2544,0;.4226,5.758,0;3.0251,5.765,0;.8677,-.9978,0;1.2868,7.2693,0;-.8646,-1.0012,0;4.3393,2.0081,0;

Duplicates ChEBI179843

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179843.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179843.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179843.sdf

Formula	C₁₆H₁₂N₂O₃
MW	280.28
InChIKey	AKAPJADGYIGRPD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	4.372
PSA	85.41
MR	80.635
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.78067
PM7_Total_Energy_ev	-3383.28808
PM7_Electronic_Energy_ev	-22148.90853
PM7_Dipole_Debye	2.39957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.513
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	293.86
PM7_COSMO_Volue_cubic_ang	321.43
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	8.513
PM7_Energy_Gap_ev	7.352
PM7_Global_Hardness_ev	3.676
PM7_Global_Softness_ev	0.2720348204570185
PM7_Chemical_Potential_ev	-4.837
PM7_Electronigativity_ev	4.837
PM7_Back_Donation_Energy_ev	-0.919
PM7_Electrophilicity_ev	3.182340723612622
OPENEYE_Name	1-[(~{E})-(4-hydroxyphenyl)azo]naphthalene-2,6-diol
SMILES	c1cc(c(c2c1cc(cc2)O)N=Nc3ccc(cc3)O)O
Canonical_SMILES	Oc1ccc(cc1)/N=N/c1c(O)ccc2c1ccc(c2)O
InChI	1/C16H12N2O3/c19-12-4-2-11(3-5-12)17-18-16-14-7-6-13(20)9-10(14)1-8-15(16)21/h1-9,19-21H
InChI_3D	1S/C16H12N2O3/c19-12-4-2-11(3-5-12)17-18-16-14-7-6-13(20)9-10(14)1-8-15(16)21/h1-9,19-21H/b18-17+
AuxInfo	1/0/N:1,3,4,7,8,6,2,5,9,10,12,14,15,11,16,13,17,18,19,20,21/E:(2,3)(4,5)/rA:33nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;s1s9;s2d10;s3d4;s11;s7d8;s6d9;s5d13;s12;s13w17;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s21;/rC:2.6038,-.4989,0;.8679,1.5135,0;.8597,4.5053,0;2.5947,4.5099,0;3.4748,.0022,0;0,1.0057,0;.857,5.5105,0;2.592,5.5151,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;1.7285,4.0101,0;2.6012,1.5124,0;1.7231,6.0205,0;;3.4735,1.0079,0;1.7312,3.0101,0;2.5985,2.5124,0;1.7205,7.0205,0;-.8653,-.5012,0;4.3394,1.5081,0;2.6037,-.9989,0;.8679,2.0135,0;.4277,4.2535,0;3.028,4.2604,0;3.9078,-.2479,0;-.4337,1.2544,0;.4226,5.758,0;3.0251,5.765,0;.8677,-.9978,0;1.2868,7.2693,0;-.8646,-1.0012,0;4.3393,2.0081,0;
Duplicates	ChEBI179843
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179843.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179843.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179843.sdf