CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179844 (95773)

Formula C₁₆H₁₂N₂O₃

MW 280.28

InChIKey SBQMYKDRQXVKJM-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 1.86

logP 4.372

PSA 85.41

MR 80.635

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.59264

PM7_Total_Energy_ev -3383.01789

PM7_Electronic_Energy_ev -22264.40889

PM7_Dipole_Debye 3.53433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.575

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 293.74

PM7_COSMO_Volue_cubic_ang 320.96

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 8.575

PM7_Energy_Gap_ev 7.479

PM7_Global_Hardness_ev 3.7395

PM7_Global_Softness_ev 0.26741542987030353

PM7_Chemical_Potential_ev -4.8355

PM7_Electronigativity_ev 4.8355

PM7_Back_Donation_Energy_ev -0.934875

PM7_Electrophilicity_ev 3.1263618465035434

OPENEYE_Name 4-[(~{E})-(2-hydroxy-1-naphthyl)azo]benzene-1,2-diol

SMILES c1ccc2c(c1)ccc(c2N=Nc3ccc(c(c3)O)O)O

Canonical_SMILES Oc1cc(ccc1O)/N=N/c1c(O)ccc2c1cccc2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,12,11,15,14,16,13,17,18,20,19,21/rA:33nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;d3s5;d4s10;s6d9;s11;s7d13;s8;s9d15;s12;s13w17;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s21;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;.8618,4.509,0;3.4748,.0022,0;.8548,5.509,0;2.5969,4.5163,0;1.7371,0,0;1.7358,1.0057,0;1.7285,4.0101,0;2.6012,1.5124,0;3.4735,1.0079,0;1.7233,6.0152,0;2.5987,5.5214,0;1.7312,3.0101,0;2.5985,2.5124,0;4.3394,1.5081,0;1.7162,7.0152,0;3.4627,6.025,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;.4299,4.2573,0;3.9078,-.2478,0;.4204,5.7566,0;3.0303,4.2668,0;4.3393,2.0081,0;1.2814,7.2621,0;3.4606,6.525,0;

Duplicates ChEBI179844

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179844.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179844.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179844.sdf

Formula	C₁₆H₁₂N₂O₃
MW	280.28
InChIKey	SBQMYKDRQXVKJM-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	1.86
logP	4.372
PSA	85.41
MR	80.635
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.59264
PM7_Total_Energy_ev	-3383.01789
PM7_Electronic_Energy_ev	-22264.40889
PM7_Dipole_Debye	3.53433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.575
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	293.74
PM7_COSMO_Volue_cubic_ang	320.96
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	8.575
PM7_Energy_Gap_ev	7.479
PM7_Global_Hardness_ev	3.7395
PM7_Global_Softness_ev	0.26741542987030353
PM7_Chemical_Potential_ev	-4.8355
PM7_Electronigativity_ev	4.8355
PM7_Back_Donation_Energy_ev	-0.934875
PM7_Electrophilicity_ev	3.1263618465035434
OPENEYE_Name	4-[(~{E})-(2-hydroxy-1-naphthyl)azo]benzene-1,2-diol
SMILES	c1ccc2c(c1)ccc(c2N=Nc3ccc(c(c3)O)O)O
Canonical_SMILES	Oc1cc(ccc1O)/N=N/c1c(O)ccc2c1cccc2
InChI	1/C16H12N2O3/c19-13-8-6-11(9-15(13)21)17-18-16-12-4-2-1-3-10(12)5-7-14(16)20/h1-9,19-21H
InChI_3D	1S/C16H12N2O3/c19-13-8-6-11(9-15(13)21)17-18-16-12-4-2-1-3-10(12)5-7-14(16)20/h1-9,19-21H/b18-17+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,12,11,15,14,16,13,17,18,20,19,21/rA:33nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;d3s5;d4s10;s6d9;s11;s7d13;s8;s9d15;s12;s13w17;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s21;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;.8618,4.509,0;3.4748,.0022,0;.8548,5.509,0;2.5969,4.5163,0;1.7371,0,0;1.7358,1.0057,0;1.7285,4.0101,0;2.6012,1.5124,0;3.4735,1.0079,0;1.7233,6.0152,0;2.5987,5.5214,0;1.7312,3.0101,0;2.5985,2.5124,0;4.3394,1.5081,0;1.7162,7.0152,0;3.4627,6.025,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;.4299,4.2573,0;3.9078,-.2478,0;.4204,5.7566,0;3.0303,4.2668,0;4.3393,2.0081,0;1.2814,7.2621,0;3.4606,6.525,0;
Duplicates	ChEBI179844
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179844.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179844.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179844.sdf