CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184453_m1_t0 (99167)

Formula C₁₆H₉N₄O₉S₂

MW 465.39

InChIKey KPIQXPLWZCDIHI-PMZMQCPTNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 43

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 4

HB_Acceptor 10

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -3.11

logP 4.3465

PSA 225.57

MR 102.882

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.715

PM7_Total_Energy_ev -5840.47323

PM7_Electronic_Energy_ev -41032.73389

PM7_Dipole_Debye 28.66807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.202

PM7_LUMO_Energy_ev 5.717

PM7_COSMO_Area_square_ang 409.79

PM7_COSMO_Volue_cubic_ang 457.77

PM7_Electron_Affinity_ev -5.717

PM7_Ionization_Energy_ev 0.202

PM7_Energy_Gap_ev 5.919

PM7_Global_Hardness_ev 2.9595

PM7_Global_Softness_ev 0.33789491468153404

PM7_Chemical_Potential_ev 2.7575

PM7_Electronigativity_ev -2.7575

PM7_Back_Donation_Energy_ev -0.739875

PM7_Electrophilicity_ev 1.2846437320493327

OPENEYE_Name 5-oxido-4-[(~{E})-(4-sulfonatophenyl)azo]-1-(4-sulfophenyl)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 Oc1c(/N=N/c2ccc(cc2)S(=O)(=O)O)c(nn1c1ccc(cc1)S(=O)(=O)O)C(=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/h1-8,21H,(H,22,23)(H,24,25,26)(H,27,28,29)/p-3/fC16H9N4O9S2/h21h,27H/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/h1-8,21H,(H,22,23)(H,24,25,26)(H,27,28,29)/b18-17+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,12,13,10,14,15,16,18,19,17,20,21,22,24,23,25,26,27,28,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(22,23)(24,25,26)(27,28,29)/F:1,2,3,4,5,6,7,8,9,11,12,13,10,14,15,16,18,19,17,20,21,22,24,23,25,26,29,27,28,30,31/E:(1,2)(3,4)(5,6)(7,8)(22,23)(24,25,26)(28,29)/CRV:30.6,31.6/rA:40nCCCCCCCCCCCCCCCCNNNNO-O-O-OOOOOOSSHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;;s3d4;s5d6;s7d8;s10;d10;s14;d14;s9;s10w18;s11s15s17;s15;s16;;d16;;;;;;s12s23d25d26;s13d27d28s29;s1;s2;s3;s4;s5;s6;s7;s8;s29;/rC:-.364,-3.4435,0;-1.7663,-2.4218,0;2.4712,2.238,0;3.0051,.5871,0;-.9559,-4.2559,0;-2.3582,-3.2343,0;3.4277,2.5473,0;3.9615,.8964,0;-.7722,-2.5306,0;;2.2648,1.2595,0;-1.956,-4.1555,0;4.1777,1.8781,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;.5008,1.5426,0;-.1833,-1.7223,0;-.5888,-.8082,0;1.3133,.9518,0;1.5883,-.8097,0;-2.0006,.591,0;-3.1337,-5.772,0;-1.466,2.2385,0;-1.7366,-5.5526,0;-3.3531,-4.3749,0;4.8215,3.1372,0;5.4368,1.2342,0;6.0806,2.4934,0;-2.5448,-4.9637,0;5.1292,2.1857,0;.1333,-3.4957,0;-1.9684,-1.9645,0;2.0997,2.5725,0;2.8997,.0984,0;-.7517,-4.7124,0;-2.8552,-3.1799,0;3.5309,3.0365,0;4.3316,.5602,0;6.1853,2.9823,0;

Duplicates ChEBI184453_m1_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184453_m1_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184453_m1_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184453_m1_t0.sdf

Formula	C₁₆H₉N₄O₉S₂
MW	465.39
InChIKey	KPIQXPLWZCDIHI-PMZMQCPTNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	43
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	4
HB_Acceptor	10
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-3.11
logP	4.3465
PSA	225.57
MR	102.882
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.715
PM7_Total_Energy_ev	-5840.47323
PM7_Electronic_Energy_ev	-41032.73389
PM7_Dipole_Debye	28.66807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.202
PM7_LUMO_Energy_ev	5.717
PM7_COSMO_Area_square_ang	409.79
PM7_COSMO_Volue_cubic_ang	457.77
PM7_Electron_Affinity_ev	-5.717
PM7_Ionization_Energy_ev	0.202
PM7_Energy_Gap_ev	5.919
PM7_Global_Hardness_ev	2.9595
PM7_Global_Softness_ev	0.33789491468153404
PM7_Chemical_Potential_ev	2.7575
PM7_Electronigativity_ev	-2.7575
PM7_Back_Donation_Energy_ev	-0.739875
PM7_Electrophilicity_ev	1.2846437320493327
OPENEYE_Name	5-oxido-4-[(~{E})-(4-sulfonatophenyl)azo]-1-(4-sulfophenyl)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	Oc1c(/N=N/c2ccc(cc2)S(=O)(=O)O)c(nn1c1ccc(cc1)S(=O)(=O)O)C(=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/h1-8,21H,(H,22,23)(H,24,25,26)(H,27,28,29)/p-3/fC16H9N4O9S2/h21h,27H/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/h1-8,21H,(H,22,23)(H,24,25,26)(H,27,28,29)/b18-17+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,12,13,10,14,15,16,18,19,17,20,21,22,24,23,25,26,27,28,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(22,23)(24,25,26)(27,28,29)/F:1,2,3,4,5,6,7,8,9,11,12,13,10,14,15,16,18,19,17,20,21,22,24,23,25,26,29,27,28,30,31/E:(1,2)(3,4)(5,6)(7,8)(22,23)(24,25,26)(28,29)/CRV:30.6,31.6/rA:40nCCCCCCCCCCCCCCCCNNNNO-O-O-OOOOOOSSHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;;s3d4;s5d6;s7d8;s10;d10;s14;d14;s9;s10w18;s11s15s17;s15;s16;;d16;;;;;;s12s23d25d26;s13d27d28s29;s1;s2;s3;s4;s5;s6;s7;s8;s29;/rC:-.364,-3.4435,0;-1.7663,-2.4218,0;2.4712,2.238,0;3.0051,.5871,0;-.9559,-4.2559,0;-2.3582,-3.2343,0;3.4277,2.5473,0;3.9615,.8964,0;-.7722,-2.5306,0;;2.2648,1.2595,0;-1.956,-4.1555,0;4.1777,1.8781,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;.5008,1.5426,0;-.1833,-1.7223,0;-.5888,-.8082,0;1.3133,.9518,0;1.5883,-.8097,0;-2.0006,.591,0;-3.1337,-5.772,0;-1.466,2.2385,0;-1.7366,-5.5526,0;-3.3531,-4.3749,0;4.8215,3.1372,0;5.4368,1.2342,0;6.0806,2.4934,0;-2.5448,-4.9637,0;5.1292,2.1857,0;.1333,-3.4957,0;-1.9684,-1.9645,0;2.0997,2.5725,0;2.8997,.0984,0;-.7517,-4.7124,0;-2.8552,-3.1799,0;3.5309,3.0365,0;4.3316,.5602,0;6.1853,2.9823,0;
Duplicates	ChEBI184453_m1_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184453_m1_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184453_m1_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184453_m1_t0.sdf