CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179961 (95879)

Formula C₁₆H₁₂N₂O₄S

MW 328.34

InChIKey RDUJRVXKAIVTDH-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 -43.40764

PM7_Total_Energy_ev -3855.35357

PM7_Electronic_Energy_ev -25842.26904

PM7_Dipole_Debye 6.51842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 322.06

PM7_COSMO_Volue_cubic_ang 355.9

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 7.541

PM7_Global_Hardness_ev 3.7705

PM7_Global_Softness_ev 0.2652168147460549

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -0.942625

PM7_Electrophilicity_ev 3.350444536533616

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

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)/f/h20H

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:1,2,3,4,5,6,7,9,10,8,11,13,16,12,15,14,17,18,21,19,20,22,23/E:(6,7)(8,9)(20,21,22)/F:1,2,3,4,5,6,7,9,10,8,11,13,16,12,15,14,17,18,21,22,19,20,23/E:(6,7)(8,9)(21,22)/CRV:23.6/rA:35nCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;s7;d3s5;d4s11;s6d7;s12;s8d14;s9d10;s13;s14w17;;;s15;;s16d19d20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;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;.7205,7.0178,0;2.7204,7.0231,0;4.3394,1.5081,0;1.7178,8.0205,0;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;1.2841,8.2693,0;

Duplicates ChEBI179961

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179961.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179961.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179961.sdf

Formula	C₁₆H₁₂N₂O₄S
MW	328.34
InChIKey	RDUJRVXKAIVTDH-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	-43.40764
PM7_Total_Energy_ev	-3855.35357
PM7_Electronic_Energy_ev	-25842.26904
PM7_Dipole_Debye	6.51842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	322.06
PM7_COSMO_Volue_cubic_ang	355.9
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	7.541
PM7_Global_Hardness_ev	3.7705
PM7_Global_Softness_ev	0.2652168147460549
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-0.942625
PM7_Electrophilicity_ev	3.350444536533616
OPENEYE_Name	4-[(~{E})-(2-hydroxy-1-naphthyl)azo]benzenesulfonic acid
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)/f/h20H
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:1,2,3,4,5,6,7,9,10,8,11,13,16,12,15,14,17,18,21,19,20,22,23/E:(6,7)(8,9)(20,21,22)/F:1,2,3,4,5,6,7,9,10,8,11,13,16,12,15,14,17,18,21,22,19,20,23/E:(6,7)(8,9)(21,22)/CRV:23.6/rA:35nCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;s7;d3s5;d4s11;s6d7;s12;s8d14;s9d10;s13;s14w17;;;s15;;s16d19d20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;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;.7205,7.0178,0;2.7204,7.0231,0;4.3394,1.5081,0;1.7178,8.0205,0;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;1.2841,8.2693,0;
Duplicates	ChEBI179961
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179961.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179961.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179961.sdf