CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184441_s0 (99158)

Formula C₁₆H₁₉N₃O₉S

MW 429.4

InChIKey BLFOMTRQSZIMKK-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.96

logP 0.3147

PSA 205.03

MR 96.1516

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.41747

PM7_Total_Energy_ev -5612.73474

PM7_Electronic_Energy_ev -46986.31984

PM7_Dipole_Debye 5.83166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev -0.203

PM7_COSMO_Area_square_ang 363.8

PM7_COSMO_Volue_cubic_ang 450.41

PM7_Electron_Affinity_ev 0.203

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 8.759

PM7_Global_Hardness_ev 4.3795

PM7_Global_Softness_ev 0.22833656810138145

PM7_Chemical_Potential_ev -4.5825

PM7_Electronigativity_ev 4.5825

PM7_Back_Donation_Energy_ev -1.094875

PM7_Electrophilicity_ev 2.397454760817445

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{S})-6-[(4-aminophenyl)sulfonyl-(5-methylisoxazol-3-yl)amino]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1N)S(=O)(=O)N(c2cc(on2)C)C3C(C(C(C(O3)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)O)O)N(S(=O)(=O)c1ccc(cc1)N)c1noc(c1)C

InChI 1/C16H19N3O9S/c1-7-6-10(18-28-7)19(29(25,26)9-4-2-8(17)3-5-9)15-13(22)11(20)12(21)14(27-15)16(23)24/h2-6,11-15,20-22H,17H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C16H19N3O9S/c1-7-6-10(18-28-7)19(29(25,26)9-4-2-8(17)3-5-9)15-13(22)11(20)12(21)14(27-15)16(23)24/h2-6,11-15,20-22H,17H2,1H3,(H,23,24)/t11-,12+,13-,14+,15-/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,5,8,6,7,9,13,12,14,11,15,10,18,17,19,27,26,28,20,25,21,22,24,23,29/E:(2,3)(4,5)(23,24)(25,26)/F:16,1,2,3,4,5,8,6,7,9,13,12,14,11,15,10,18,17,19,27,26,28,25,20,21,22,24,23,29/E:(2,3)(4,5)(25,26)/CRV:29.6/rA:48cCCCCCCCCCCCCCCCCNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;s10;s11;s12;s13;s14;s8;d9;s6;s9s15;d10;;;s8s17;s11s15;s10;s12;s13;s14;s7s19d21d22;s1;s2;s3;s4;s5;s11;s12;s13;s14;s15;s16;s16;s16;s18;s18;s25;s26;s27;s28;/rC:-.6365,-3.6634,0;.9477,-4.371,0;-.2265,-2.7456,0;1.3576,-3.4532,0;;-.0473,-4.4714,0;.7726,-2.6358,0;-.3065,.9518,0;1.0015,0,0;3.7345,2.5685,0;3.0113,.9749,0;3.9854,.7267,0;4.2533,-.2368,0;3.557,-.9546,0;2.583,-.7064,0;-1.2577,1.2604,0;1.3133,.9518,0;-.4551,-5.3845,0;1.5883,-.8097,0;3.1525,3.3817,0;.2674,-1.3149,0;2.0935,-2.1306,0;.5008,1.5426,0;2.3052,.2596,0;4.7297,2.6659,0;5.7271,.8973,0;5.276,-1.6568,0;3.1465,-1.8664,0;1.1805,-1.7228,0;-1.1337,-3.7158,0;1.2405,-4.7763,0;-.5211,-2.3416,0;1.8551,-3.403,0;-.2944,-.4041,0;2.5994,1.2582,0;4.0233,1.2253,0;4.7041,-.0203,0;3.9707,-1.2355,0;2.5465,-1.2051,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.1617,-5.7894,0;-.9525,-5.4362,0;4.9363,3.1213,0;5.9337,1.3526,0;5.7735,-1.6067,0;3.4387,-2.2722,0;

Duplicates ChEBI184441_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184441_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184441_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184441_s0.sdf

Formula	C₁₆H₁₉N₃O₉S
MW	429.4
InChIKey	BLFOMTRQSZIMKK-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.96
logP	0.3147
PSA	205.03
MR	96.1516
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.41747
PM7_Total_Energy_ev	-5612.73474
PM7_Electronic_Energy_ev	-46986.31984
PM7_Dipole_Debye	5.83166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	-0.203
PM7_COSMO_Area_square_ang	363.8
PM7_COSMO_Volue_cubic_ang	450.41
PM7_Electron_Affinity_ev	0.203
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	8.759
PM7_Global_Hardness_ev	4.3795
PM7_Global_Softness_ev	0.22833656810138145
PM7_Chemical_Potential_ev	-4.5825
PM7_Electronigativity_ev	4.5825
PM7_Back_Donation_Energy_ev	-1.094875
PM7_Electrophilicity_ev	2.397454760817445
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[(4-aminophenyl)sulfonyl-(5-methylisoxazol-3-yl)amino]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1N)S(=O)(=O)N(c2cc(on2)C)C3C(C(C(C(O3)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)O)O)N(S(=O)(=O)c1ccc(cc1)N)c1noc(c1)C
InChI	1/C16H19N3O9S/c1-7-6-10(18-28-7)19(29(25,26)9-4-2-8(17)3-5-9)15-13(22)11(20)12(21)14(27-15)16(23)24/h2-6,11-15,20-22H,17H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C16H19N3O9S/c1-7-6-10(18-28-7)19(29(25,26)9-4-2-8(17)3-5-9)15-13(22)11(20)12(21)14(27-15)16(23)24/h2-6,11-15,20-22H,17H2,1H3,(H,23,24)/t11-,12+,13-,14+,15-/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,5,8,6,7,9,13,12,14,11,15,10,18,17,19,27,26,28,20,25,21,22,24,23,29/E:(2,3)(4,5)(23,24)(25,26)/F:16,1,2,3,4,5,8,6,7,9,13,12,14,11,15,10,18,17,19,27,26,28,25,20,21,22,24,23,29/E:(2,3)(4,5)(25,26)/CRV:29.6/rA:48cCCCCCCCCCCCCCCCCNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;s10;s11;s12;s13;s14;s8;d9;s6;s9s15;d10;;;s8s17;s11s15;s10;s12;s13;s14;s7s19d21d22;s1;s2;s3;s4;s5;s11;s12;s13;s14;s15;s16;s16;s16;s18;s18;s25;s26;s27;s28;/rC:-.6365,-3.6634,0;.9477,-4.371,0;-.2265,-2.7456,0;1.3576,-3.4532,0;;-.0473,-4.4714,0;.7726,-2.6358,0;-.3065,.9518,0;1.0015,0,0;3.7345,2.5685,0;3.0113,.9749,0;3.9854,.7267,0;4.2533,-.2368,0;3.557,-.9546,0;2.583,-.7064,0;-1.2577,1.2604,0;1.3133,.9518,0;-.4551,-5.3845,0;1.5883,-.8097,0;3.1525,3.3817,0;.2674,-1.3149,0;2.0935,-2.1306,0;.5008,1.5426,0;2.3052,.2596,0;4.7297,2.6659,0;5.7271,.8973,0;5.276,-1.6568,0;3.1465,-1.8664,0;1.1805,-1.7228,0;-1.1337,-3.7158,0;1.2405,-4.7763,0;-.5211,-2.3416,0;1.8551,-3.403,0;-.2944,-.4041,0;2.5994,1.2582,0;4.0233,1.2253,0;4.7041,-.0203,0;3.9707,-1.2355,0;2.5465,-1.2051,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.1617,-5.7894,0;-.9525,-5.4362,0;4.9363,3.1213,0;5.9337,1.3526,0;5.7735,-1.6067,0;3.4387,-2.2722,0;
Duplicates	ChEBI184441_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184441_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184441_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184441_s0.sdf