CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28585 (8290)

Formula C₁₃H₁₀N₂O₅S

MW 306.29

InChIKey IDPOSZGKQSRDFE-CUNFQGHENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 4.1277

PSA 124.77

MR 73.8781

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.29045

PM7_Total_Energy_ev -3755.72432

PM7_Electronic_Energy_ev -22485.33647

PM7_Dipole_Debye 3.03159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.017

PM7_LUMO_Energy_ev -1.355

PM7_COSMO_Area_square_ang 305.35

PM7_COSMO_Volue_cubic_ang 325.34

PM7_Electron_Affinity_ev 1.355

PM7_Ionization_Energy_ev 10.017

PM7_Energy_Gap_ev 8.662

PM7_Global_Hardness_ev 4.331

PM7_Global_Softness_ev 0.23089355806972986

PM7_Chemical_Potential_ev -5.686

PM7_Electronigativity_ev 5.686

PM7_Back_Donation_Energy_ev -1.08275

PM7_Electrophilicity_ev 3.732463172477488

OPENEYE_Name 4-[(~{E})-(4-sulfophenyl)azo]benzoic acid

SMILES c1cc(ccc1C(=O)O)N=Nc2ccc(cc2)S(=O)(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O

InChI 1/C13H10N2O5S/c16-13(17)9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)21(18,19)20/h1-8H,(H,16,17)(H,18,19,20)/f/h16,18H

InChI_3D 1S/C13H10N2O5S/c16-13(17)9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)21(18,19)20/h1-8H,(H,16,17)(H,18,19,20)/b15-14+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,17,18,20,21/E:(1,2)(3,4)(5,6)(7,8)(16,17)(18,19,20)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,19,16,20,17,18,21/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:21.6/rA:31nCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;s10;s11w14;d13;;;s13;;s12d17d18s20;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,5.0079,0;.0015,5.0079,0;-1.7335,6.0131,0;.0015,6.0131,0;;0,2.0104,0;-.866,4.5104,0;-.866,6.5208,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;-.866,-1.5,0;-1.866,7.5208,0;.134,7.5208,0;.866,-1.5,0;-.866,8.5208,0;-.866,7.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,4.7573,0;.4341,4.7573,0;-2.1673,6.2618,0;.4352,6.2618,0;.866,-2,0;-1.299,8.7708,0;

Duplicates ChEBI28585

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28585.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28585.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28585.sdf

Formula	C₁₃H₁₀N₂O₅S
MW	306.29
InChIKey	IDPOSZGKQSRDFE-CUNFQGHENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	4.1277
PSA	124.77
MR	73.8781
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.29045
PM7_Total_Energy_ev	-3755.72432
PM7_Electronic_Energy_ev	-22485.33647
PM7_Dipole_Debye	3.03159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.017
PM7_LUMO_Energy_ev	-1.355
PM7_COSMO_Area_square_ang	305.35
PM7_COSMO_Volue_cubic_ang	325.34
PM7_Electron_Affinity_ev	1.355
PM7_Ionization_Energy_ev	10.017
PM7_Energy_Gap_ev	8.662
PM7_Global_Hardness_ev	4.331
PM7_Global_Softness_ev	0.23089355806972986
PM7_Chemical_Potential_ev	-5.686
PM7_Electronigativity_ev	5.686
PM7_Back_Donation_Energy_ev	-1.08275
PM7_Electrophilicity_ev	3.732463172477488
OPENEYE_Name	4-[(~{E})-(4-sulfophenyl)azo]benzoic acid
SMILES	c1cc(ccc1C(=O)O)N=Nc2ccc(cc2)S(=O)(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O
InChI	1/C13H10N2O5S/c16-13(17)9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)21(18,19)20/h1-8H,(H,16,17)(H,18,19,20)/f/h16,18H
InChI_3D	1S/C13H10N2O5S/c16-13(17)9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)21(18,19)20/h1-8H,(H,16,17)(H,18,19,20)/b15-14+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,17,18,20,21/E:(1,2)(3,4)(5,6)(7,8)(16,17)(18,19,20)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,19,16,20,17,18,21/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:21.6/rA:31nCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;s10;s11w14;d13;;;s13;;s12d17d18s20;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,5.0079,0;.0015,5.0079,0;-1.7335,6.0131,0;.0015,6.0131,0;;0,2.0104,0;-.866,4.5104,0;-.866,6.5208,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;-.866,-1.5,0;-1.866,7.5208,0;.134,7.5208,0;.866,-1.5,0;-.866,8.5208,0;-.866,7.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,4.7573,0;.4341,4.7573,0;-2.1673,6.2618,0;.4352,6.2618,0;.866,-2,0;-1.299,8.7708,0;
Duplicates	ChEBI28585
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28585.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28585.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28585.sdf