CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9405_m1_s0_t1 (4274)

Formula C₁₆H₉N₄O₉S₂

MW 465.39

InChIKey SXSWSYRFTJDJTA-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 0

ONatoms 13

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -4.3

logP 3.9342

PSA 225.31

MR 103.685

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.59389

PM7_Total_Energy_ev -5841.59329

PM7_Electronic_Energy_ev -41112.0584

PM7_Dipole_Debye 4.57841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.948

PM7_LUMO_Energy_ev 5.845

PM7_COSMO_Area_square_ang 408.69

PM7_COSMO_Volue_cubic_ang 454.02

PM7_Electron_Affinity_ev -5.845

PM7_Ionization_Energy_ev 1.948

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev 1.9485

PM7_Electronigativity_ev -1.9485

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 0.487187508020018

OPENEYE_Name 3-oxo-2-(4-sulfonatophenyl)-4-[(~{E})-(4-sulfonatophenyl)azo]-1~{H}-pyrazole-5-carboxylate

SMILES c1cc(ccc1N=Nc2c([nH]n(c2=O)c3ccc(cc3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-]

Canonical_SMILES O=c1c(/N=N/c2ccc(cc2)S(=O)(=O)O)c([nH]n1c1ccc(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/h1-8,19H,(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/h1-8,19H,(H,22,23)(H,24,25,26)(H,27,28,29)/b18-17+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,16,13,14,15,18,19,17,20,24,21,25,22,26,27,23,28,29,30,31/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:40nCCCCCCCCCCCCCCCCNNNNOO-O-OO-OOOOSSHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;d13s14;s13;s9;s16w18;s10s14s17;d15;;;d14;s15;;;;;s11s22d26d27;s12s23d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s17;/rC:-.364,-3.4435,0;-1.7663,-2.4218,0;-.369,3.0388,0;1.366,3.0414,0;-.9559,-4.2559,0;-2.3582,-3.2343,0;-.3705,4.044,0;1.3645,4.0466,0;-.7722,-2.5306,0;.4993,2.5426,0;-1.956,-4.1555,0;.4962,4.553,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;;1.3133,.9518,0;-.1833,-1.7223,0;-.5888,-.8082,0;.5008,1.5426,0;1.1805,-1.7228,0;-3.1337,-5.772,0;.4931,6.553,0;-1.2577,1.2604,0;2.583,-.7064,0;-1.7366,-5.5526,0;-3.3531,-4.3749,0;-.5053,5.5515,0;1.4947,5.5545,0;-2.5448,-4.9637,0;.4947,5.553,0;.1333,-3.4957,0;-1.9684,-1.9645,0;-.8013,2.7875,0;1.799,2.7915,0;-.7517,-4.7124,0;-2.8552,-3.1799,0;-.8047,4.292,0;1.7978,4.296,0;1.789,1.1056,0;

Duplicates ChEBI9405_m1_s0_t1;ChEBI68628_s0_t1;ChEBI68629_s0_t1;ChEBI184453_m1_t1;ChEBI189920_m1_s0_t1;ChEBI189920_m2_s0_t1;ChEBI189920_m3_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9405_m1_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9405_m1_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9405_m1_s0_t1.sdf

Formula	C₁₆H₉N₄O₉S₂
MW	465.39
InChIKey	SXSWSYRFTJDJTA-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	0
ONatoms	13
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-4.3
logP	3.9342
PSA	225.31
MR	103.685
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.59389
PM7_Total_Energy_ev	-5841.59329
PM7_Electronic_Energy_ev	-41112.0584
PM7_Dipole_Debye	4.57841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.948
PM7_LUMO_Energy_ev	5.845
PM7_COSMO_Area_square_ang	408.69
PM7_COSMO_Volue_cubic_ang	454.02
PM7_Electron_Affinity_ev	-5.845
PM7_Ionization_Energy_ev	1.948
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	1.9485
PM7_Electronigativity_ev	-1.9485
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	0.487187508020018
OPENEYE_Name	3-oxo-2-(4-sulfonatophenyl)-4-[(~{E})-(4-sulfonatophenyl)azo]-1~{H}-pyrazole-5-carboxylate
SMILES	c1cc(ccc1N=Nc2c([nH]n(c2=O)c3ccc(cc3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-]
Canonical_SMILES	O=c1c(/N=N/c2ccc(cc2)S(=O)(=O)O)c([nH]n1c1ccc(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/h1-8,19H,(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/h1-8,19H,(H,22,23)(H,24,25,26)(H,27,28,29)/b18-17+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,16,13,14,15,18,19,17,20,24,21,25,22,26,27,23,28,29,30,31/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:40nCCCCCCCCCCCCCCCCNNNNOO-O-OO-OOOOSSHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;d13s14;s13;s9;s16w18;s10s14s17;d15;;;d14;s15;;;;;s11s22d26d27;s12s23d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s17;/rC:-.364,-3.4435,0;-1.7663,-2.4218,0;-.369,3.0388,0;1.366,3.0414,0;-.9559,-4.2559,0;-2.3582,-3.2343,0;-.3705,4.044,0;1.3645,4.0466,0;-.7722,-2.5306,0;.4993,2.5426,0;-1.956,-4.1555,0;.4962,4.553,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;;1.3133,.9518,0;-.1833,-1.7223,0;-.5888,-.8082,0;.5008,1.5426,0;1.1805,-1.7228,0;-3.1337,-5.772,0;.4931,6.553,0;-1.2577,1.2604,0;2.583,-.7064,0;-1.7366,-5.5526,0;-3.3531,-4.3749,0;-.5053,5.5515,0;1.4947,5.5545,0;-2.5448,-4.9637,0;.4947,5.553,0;.1333,-3.4957,0;-1.9684,-1.9645,0;-.8013,2.7875,0;1.799,2.7915,0;-.7517,-4.7124,0;-2.8552,-3.1799,0;-.8047,4.292,0;1.7978,4.296,0;1.789,1.1056,0;
Duplicates	ChEBI9405_m1_s0_t1;ChEBI68628_s0_t1;ChEBI68629_s0_t1;ChEBI184453_m1_t1;ChEBI189920_m1_s0_t1;ChEBI189920_m2_s0_t1;ChEBI189920_m3_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9405_m1_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9405_m1_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9405_m1_s0_t1.sdf