CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192407_m1 (106027)

Formula C₁₆H₁₁N₂O₄S

MW 327.33

InChIKey RDUJRVXKAIVTDH-LROAUMADNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 5.2883

PSA 107.7

MR 86.4478

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.26237

PM7_Total_Energy_ev -3843.80164

PM7_Electronic_Energy_ev -25547.18761

PM7_Dipole_Debye 25.50218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.088

PM7_LUMO_Energy_ev 0.699

PM7_COSMO_Area_square_ang 318.98

PM7_COSMO_Volue_cubic_ang 352.19

PM7_Electron_Affinity_ev -0.699

PM7_Ionization_Energy_ev 6.088

PM7_Energy_Gap_ev 6.787

PM7_Global_Hardness_ev 3.3935

PM7_Global_Softness_ev 0.2946810078090467

PM7_Chemical_Potential_ev -2.6945

PM7_Electronigativity_ev 2.6945

PM7_Back_Donation_Energy_ev -0.848375

PM7_Electrophilicity_ev 1.069740717548254

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

SMILES c1ccc2c(c1)ccc(c2N=Nc3ccc(cc3)S(=O)(=O)[O-])O

Canonical_SMILES Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)cccc2

InChI 1/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,19H,(H,20,21,22)/p-1/fC16H11N2O4S/q-1

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,10,8,11,13,16,12,15,14,17,18,22,19,20,21,23/E:(6,7)(8,9)(20,21,22)/F:m/E:m/CRV:23.6/rA:34nCCCCCCCCCCCCCCCCNNO-OOOSHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;s7;d3s5;d4s11;s6d7;s12;s8d14;s9d10;s13;s14w17;;;;s15;s16s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;.8597,4.5053,0;2.5947,4.5099,0;3.4748,.0022,0;.857,5.5105,0;2.592,5.5151,0;1.7371,0,0;1.7358,1.0057,0;1.7285,4.0101,0;2.6012,1.5124,0;3.4735,1.0079,0;1.7231,6.0205,0;1.7312,3.0101,0;2.5985,2.5124,0;1.7178,8.0205,0;.7205,7.0178,0;2.7204,7.0231,0;4.3394,1.5081,0;1.7205,7.0205,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;.4277,4.2535,0;3.028,4.2604,0;3.9078,-.2478,0;.4226,5.758,0;3.0251,5.765,0;4.3393,2.0081,0;

Duplicates ChEBI192407_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192407_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192407_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192407_m1.sdf

Formula	C₁₆H₁₁N₂O₄S
MW	327.33
InChIKey	RDUJRVXKAIVTDH-LROAUMADNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	5.2883
PSA	107.7
MR	86.4478
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.26237
PM7_Total_Energy_ev	-3843.80164
PM7_Electronic_Energy_ev	-25547.18761
PM7_Dipole_Debye	25.50218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.088
PM7_LUMO_Energy_ev	0.699
PM7_COSMO_Area_square_ang	318.98
PM7_COSMO_Volue_cubic_ang	352.19
PM7_Electron_Affinity_ev	-0.699
PM7_Ionization_Energy_ev	6.088
PM7_Energy_Gap_ev	6.787
PM7_Global_Hardness_ev	3.3935
PM7_Global_Softness_ev	0.2946810078090467
PM7_Chemical_Potential_ev	-2.6945
PM7_Electronigativity_ev	2.6945
PM7_Back_Donation_Energy_ev	-0.848375
PM7_Electrophilicity_ev	1.069740717548254
OPENEYE_Name	4-[(~{E})-(2-hydroxy-1-naphthyl)azo]benzenesulfonate
SMILES	c1ccc2c(c1)ccc(c2N=Nc3ccc(cc3)S(=O)(=O)[O-])O
Canonical_SMILES	Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)cccc2
InChI	1/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,19H,(H,20,21,22)/p-1/fC16H11N2O4S/q-1
InChI_3D	1S/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,19H,(H,20,21,22)/b18-17+
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,10,8,11,13,16,12,15,14,17,18,22,19,20,21,23/E:(6,7)(8,9)(20,21,22)/F:m/E:m/CRV:23.6/rA:34nCCCCCCCCCCCCCCCCNNO-OOOSHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;s7;d3s5;d4s11;s6d7;s12;s8d14;s9d10;s13;s14w17;;;;s15;s16s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;.8597,4.5053,0;2.5947,4.5099,0;3.4748,.0022,0;.857,5.5105,0;2.592,5.5151,0;1.7371,0,0;1.7358,1.0057,0;1.7285,4.0101,0;2.6012,1.5124,0;3.4735,1.0079,0;1.7231,6.0205,0;1.7312,3.0101,0;2.5985,2.5124,0;1.7178,8.0205,0;.7205,7.0178,0;2.7204,7.0231,0;4.3394,1.5081,0;1.7205,7.0205,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;.4277,4.2535,0;3.028,4.2604,0;3.9078,-.2478,0;.4226,5.758,0;3.0251,5.765,0;4.3393,2.0081,0;
Duplicates	ChEBI192407_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192407_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192407_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192407_m1.sdf