CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9405_m1_s0_t0 (4273)

Formula C₁₆H₉N₄O₉S₂

MW 465.39

InChIKey RFKITWRHKUYMRJ-BWEHIJFKNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 43

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 13

HB_Donor 3

HB_Acceptor 9

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -3.97

logP 2.7819

PSA 220.19

MR 109.685

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.94905

PM7_Total_Energy_ev -5841.70235

PM7_Electronic_Energy_ev -41351.95237

PM7_Dipole_Debye 6.72243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.218

PM7_LUMO_Energy_ev 5.823

PM7_COSMO_Area_square_ang 410.12

PM7_COSMO_Volue_cubic_ang 457.13

PM7_Electron_Affinity_ev -5.823

PM7_Ionization_Energy_ev 2.218

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev 1.8025

PM7_Electronigativity_ev -1.8025

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 0.4040549993781868

OPENEYE_Name (4~{S})-5-oxo-1-(4-sulfonatophenyl)-4-[(~{E})-(4-sulfonatophenyl)azo]-4~{H}-pyrazole-3-carboxylate

SMILES c1cc(ccc1N=NC2C(=NN(C2=O)c3ccc(cc3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-]

Canonical_SMILES OC(=O)C1=NN(C(=O)[C@H]1/N=N/c1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O

InChI 1/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/p-3/fC16H9N4O9S2/q-3

InChI_3D 1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/b18-17+/t13-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,16,13,14,15,18,19,17,20,24,21,25,22,26,27,23,28,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(22,23)(24,25,26)(27,28,29)/F:m/E:m/CRV:30.6,31.6/rA:40cCCCCCCCCCCCCCCCCNNNNO-O-O-OOOOOOSSHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s13s14;d13;s9;s16w18;s10s14s17;s15;;;d14;d15;;;;;s11s22d26d27;s12s23d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s16;/rC:-1.4135,-3.161,0;.3122,-2.9812,0;2.4712,2.238,0;3.0051,.5871,0;-1.3093,-4.1608,0;.4164,-3.981,0;3.4277,2.5473,0;3.9615,.8964,0;-.6022,-2.5763,0;2.2648,1.2595,0;-.3938,-4.5759,0;4.1777,1.8781,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;;.5008,1.5426,0;-.7059,-1.5817,0;.1037,-.9946,0;1.3133,.9518,0;-2.0006,.591,0;-.1865,-6.5651,0;6.0806,2.4934,0;1.5883,-.8097,0;-1.466,2.2385,0;-1.2848,-5.6741,0;.7045,-5.4668,0;4.8215,3.1372,0;5.4368,1.2342,0;-.2902,-5.5705,0;5.1292,2.1857,0;-1.8698,-2.9566,0;.7165,-2.6871,0;2.0997,2.5725,0;2.8997,.0984,0;-1.7149,-4.4532,0;.8736,-4.1834,0;3.5309,3.0365,0;4.3316,.5602,0;-.4893,-.1031,0;

Duplicates ChEBI9405_m1_s0_t0;ChEBI68628_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9405_m1_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9405_m1_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9405_m1_s0_t0.sdf

Formula	C₁₆H₉N₄O₉S₂
MW	465.39
InChIKey	RFKITWRHKUYMRJ-BWEHIJFKNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	43
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	13
HB_Donor	3
HB_Acceptor	9
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-3.97
logP	2.7819
PSA	220.19
MR	109.685
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.94905
PM7_Total_Energy_ev	-5841.70235
PM7_Electronic_Energy_ev	-41351.95237
PM7_Dipole_Debye	6.72243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.218
PM7_LUMO_Energy_ev	5.823
PM7_COSMO_Area_square_ang	410.12
PM7_COSMO_Volue_cubic_ang	457.13
PM7_Electron_Affinity_ev	-5.823
PM7_Ionization_Energy_ev	2.218
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	1.8025
PM7_Electronigativity_ev	-1.8025
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	0.4040549993781868
OPENEYE_Name	(4~{S})-5-oxo-1-(4-sulfonatophenyl)-4-[(~{E})-(4-sulfonatophenyl)azo]-4~{H}-pyrazole-3-carboxylate
SMILES	c1cc(ccc1N=NC2C(=NN(C2=O)c3ccc(cc3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-]
Canonical_SMILES	OC(=O)C1=NN(C(=O)[C@H]1/N=N/c1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O
InChI	1/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/p-3/fC16H9N4O9S2/q-3
InChI_3D	1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/b18-17+/t13-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,16,13,14,15,18,19,17,20,24,21,25,22,26,27,23,28,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(22,23)(24,25,26)(27,28,29)/F:m/E:m/CRV:30.6,31.6/rA:40cCCCCCCCCCCCCCCCCNNNNO-O-O-OOOOOOSSHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s13s14;d13;s9;s16w18;s10s14s17;s15;;;d14;d15;;;;;s11s22d26d27;s12s23d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s16;/rC:-1.4135,-3.161,0;.3122,-2.9812,0;2.4712,2.238,0;3.0051,.5871,0;-1.3093,-4.1608,0;.4164,-3.981,0;3.4277,2.5473,0;3.9615,.8964,0;-.6022,-2.5763,0;2.2648,1.2595,0;-.3938,-4.5759,0;4.1777,1.8781,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;;.5008,1.5426,0;-.7059,-1.5817,0;.1037,-.9946,0;1.3133,.9518,0;-2.0006,.591,0;-.1865,-6.5651,0;6.0806,2.4934,0;1.5883,-.8097,0;-1.466,2.2385,0;-1.2848,-5.6741,0;.7045,-5.4668,0;4.8215,3.1372,0;5.4368,1.2342,0;-.2902,-5.5705,0;5.1292,2.1857,0;-1.8698,-2.9566,0;.7165,-2.6871,0;2.0997,2.5725,0;2.8997,.0984,0;-1.7149,-4.4532,0;.8736,-4.1834,0;3.5309,3.0365,0;4.3316,.5602,0;-.4893,-.1031,0;
Duplicates	ChEBI9405_m1_s0_t0;ChEBI68628_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9405_m1_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9405_m1_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9405_m1_s0_t0.sdf