CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179960 (95878)

Formula C₁₆H₁₂N₂O₄S

MW 328.34

InChIKey GTRGJJDVSJFNTE-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 5.2883

PSA 107.7

MR 86.4478

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.20934

PM7_Total_Energy_ev -3855.38057

PM7_Electronic_Energy_ev -26113.39609

PM7_Dipole_Debye 4.84509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -1.472

PM7_COSMO_Area_square_ang 322.44

PM7_COSMO_Volue_cubic_ang 357.19

PM7_Electron_Affinity_ev 1.472

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 7.484

PM7_Global_Hardness_ev 3.742

PM7_Global_Softness_ev 0.2672367717797969

PM7_Chemical_Potential_ev -5.214

PM7_Electronigativity_ev 5.214

PM7_Back_Donation_Energy_ev -0.9355

PM7_Electrophilicity_ev 3.6325221806520576

OPENEYE_Name 6-hydroxy-5-[(~{E})-phenylazo]naphthalene-2-sulfonic acid

SMILES c1ccc(cc1)N=Nc2c3ccc(cc3ccc2O)S(=O)(=O)O

Canonical_SMILES Oc1ccc2c(c1/N=N/c1ccccc1)ccc(c2)S(=O)(=O)O

InChI 1/C16H12N2O4S/c19-15-9-6-11-10-13(23(20,21)22)7-8-14(11)16(15)18-17-12-4-2-1-3-5-12/h1-10,19H,(H,20,21,22)/f/h20H

InChI_3D 1S/C16H12N2O4S/c19-15-9-6-11-10-13(23(20,21)22)7-8-14(11)16(15)18-17-12-4-2-1-3-5-12/h1-10,19H,(H,20,21,22)/b18-17+

AuxInfo 1/1/N:1,2,3,6,7,4,9,5,8,10,11,13,16,12,15,14,17,18,21,19,20,22,23/E:(2,3)(4,5)(20,21,22)/F:1,2,3,6,7,4,9,5,8,10,11,13,16,12,15,14,17,18,21,22,19,20,23/E:(2,3)(4,5)(21,22)/CRV:23.6/rA:35nCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;s4s10;s5d11;d6s7;s12;s8d14;s9d10;s13;s14w17;;;s15;;s16d19d20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;/rC:1.7325,-5.0085,0;.8651,-4.5107,0;2.6001,-4.5113,0;.8679,1.5135,0;2.6038,-.4989,0;.8655,-3.5055,0;2.6005,-3.5061,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7358,1.0057,0;1.7371,0,0;1.7331,-2.9981,0;.8679,-.4978,0;;3.4735,1.0079,0;1.7334,-1.9981,0;.8676,-1.4978,0;3.8392,2.374,0;4.8396,.6422,0;-.8653,-.5012,0;5.2053,2.0084,0;4.3394,1.5081,0;1.7323,-5.5085,0;.4324,-4.7612,0;3.0327,-4.762,0;.8679,2.0135,0;2.6037,-.9989,0;.4318,-3.2566,0;3.0343,-3.2575,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;-.8646,-1.0012,0;5.2051,2.5084,0;

Duplicates ChEBI179960

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179960.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179960.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179960.sdf

Formula	C₁₆H₁₂N₂O₄S
MW	328.34
InChIKey	GTRGJJDVSJFNTE-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	5.2883
PSA	107.7
MR	86.4478
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.20934
PM7_Total_Energy_ev	-3855.38057
PM7_Electronic_Energy_ev	-26113.39609
PM7_Dipole_Debye	4.84509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-1.472
PM7_COSMO_Area_square_ang	322.44
PM7_COSMO_Volue_cubic_ang	357.19
PM7_Electron_Affinity_ev	1.472
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	7.484
PM7_Global_Hardness_ev	3.742
PM7_Global_Softness_ev	0.2672367717797969
PM7_Chemical_Potential_ev	-5.214
PM7_Electronigativity_ev	5.214
PM7_Back_Donation_Energy_ev	-0.9355
PM7_Electrophilicity_ev	3.6325221806520576
OPENEYE_Name	6-hydroxy-5-[(~{E})-phenylazo]naphthalene-2-sulfonic acid
SMILES	c1ccc(cc1)N=Nc2c3ccc(cc3ccc2O)S(=O)(=O)O
Canonical_SMILES	Oc1ccc2c(c1/N=N/c1ccccc1)ccc(c2)S(=O)(=O)O
InChI	1/C16H12N2O4S/c19-15-9-6-11-10-13(23(20,21)22)7-8-14(11)16(15)18-17-12-4-2-1-3-5-12/h1-10,19H,(H,20,21,22)/f/h20H
InChI_3D	1S/C16H12N2O4S/c19-15-9-6-11-10-13(23(20,21)22)7-8-14(11)16(15)18-17-12-4-2-1-3-5-12/h1-10,19H,(H,20,21,22)/b18-17+
AuxInfo	1/1/N:1,2,3,6,7,4,9,5,8,10,11,13,16,12,15,14,17,18,21,19,20,22,23/E:(2,3)(4,5)(20,21,22)/F:1,2,3,6,7,4,9,5,8,10,11,13,16,12,15,14,17,18,21,22,19,20,23/E:(2,3)(4,5)(21,22)/CRV:23.6/rA:35nCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;s4s10;s5d11;d6s7;s12;s8d14;s9d10;s13;s14w17;;;s15;;s16d19d20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;/rC:1.7325,-5.0085,0;.8651,-4.5107,0;2.6001,-4.5113,0;.8679,1.5135,0;2.6038,-.4989,0;.8655,-3.5055,0;2.6005,-3.5061,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7358,1.0057,0;1.7371,0,0;1.7331,-2.9981,0;.8679,-.4978,0;;3.4735,1.0079,0;1.7334,-1.9981,0;.8676,-1.4978,0;3.8392,2.374,0;4.8396,.6422,0;-.8653,-.5012,0;5.2053,2.0084,0;4.3394,1.5081,0;1.7323,-5.5085,0;.4324,-4.7612,0;3.0327,-4.762,0;.8679,2.0135,0;2.6037,-.9989,0;.4318,-3.2566,0;3.0343,-3.2575,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;-.8646,-1.0012,0;5.2051,2.5084,0;
Duplicates	ChEBI179960
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179960.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179960.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179960.sdf