CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18277 (6926)

Formula C₁₂H₁₃NO₉P

MW 346.21

InChIKey PMFMJXPRNJUYMB-UPVJYJOVNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.99

logP -0.5743

PSA 175.59

MR 75.3017

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.32164

PM7_Total_Energy_ev -4669.65953

PM7_Electronic_Energy_ev -30826.66801

PM7_Dipole_Debye 17.55617

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.349

PM7_LUMO_Energy_ev 7.179

PM7_COSMO_Area_square_ang 309.72

PM7_COSMO_Volue_cubic_ang 348.57

PM7_Electron_Affinity_ev -7.179

PM7_Ionization_Energy_ev -1.349

PM7_Energy_Gap_ev 5.83

PM7_Global_Hardness_ev 2.915

PM7_Global_Softness_ev 0.34305317324185247

PM7_Chemical_Potential_ev 4.264

PM7_Electronigativity_ev -4.264

PM7_Back_Donation_Energy_ev -0.72875

PM7_Electrophilicity_ev 3.1186442538593484

OPENEYE_Name 2-[[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonatooxymethyl)tetrahydrofuran-2-yl]amino]benzoate

SMILES c1ccc(c(c1)C(=O)[O-])NC2C(C(C(O2)COP(=O)([O-])[O-])O)O

Canonical_SMILES O[C@H]1[C@@H](O[C@@H]([C@H]1O)COP(=O)(O)O)Nc1ccccc1C(=O)O

InChI 1/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/p-3/fC12H13NO9P/q-3

InChI_3D 1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/t8-,9-,10-,11-/m1/s1

AuxInfo 1/1/N:1,2,3,4,12,5,6,10,8,9,11,7,13,20,21,14,17,15,16,18,22,19,23/E:(16,17)(18,19,20)/F:m/E:m/rA:36cCCCCCCCCCCCCNO-O-O-OOOOOOPHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;s10;s6s11;s7;;;d7;;s10s11;s8;s9;s12;s15s16d18s22;s1;s2;s3;s4;s8;s9;s10;s11;s12;s12;s13;s20;s21;/rC:4.8246,1.8141,0;4.3262,.9471,0;4.328,2.6821,0;3.321,.9482,0;3.3228,2.6832,0;2.8142,1.8162,0;2.8263,3.5512,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;1.8142,1.8173,0;1.8263,3.5552,0;-2.6874,5.062,0;-1.3208,4.698,0;3.3298,4.4152,0;-3.0514,3.6955,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;-1.6849,3.3314,0;-2.1861,4.1967,0;5.3246,1.8136,0;4.5764,.5142,0;4.5791,3.1145,0;3.0718,.5147,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;1.5647,2.2506,0;-.2234,-2.0341,0;2.1331,-.6853,0;

Duplicates ChEBI18277

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18277.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18277.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18277.sdf

Formula	C₁₂H₁₃NO₉P
MW	346.21
InChIKey	PMFMJXPRNJUYMB-UPVJYJOVNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.99
logP	-0.5743
PSA	175.59
MR	75.3017
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.32164
PM7_Total_Energy_ev	-4669.65953
PM7_Electronic_Energy_ev	-30826.66801
PM7_Dipole_Debye	17.55617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.349
PM7_LUMO_Energy_ev	7.179
PM7_COSMO_Area_square_ang	309.72
PM7_COSMO_Volue_cubic_ang	348.57
PM7_Electron_Affinity_ev	-7.179
PM7_Ionization_Energy_ev	-1.349
PM7_Energy_Gap_ev	5.83
PM7_Global_Hardness_ev	2.915
PM7_Global_Softness_ev	0.34305317324185247
PM7_Chemical_Potential_ev	4.264
PM7_Electronigativity_ev	-4.264
PM7_Back_Donation_Energy_ev	-0.72875
PM7_Electrophilicity_ev	3.1186442538593484
OPENEYE_Name	2-[[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonatooxymethyl)tetrahydrofuran-2-yl]amino]benzoate
SMILES	c1ccc(c(c1)C(=O)[O-])NC2C(C(C(O2)COP(=O)([O-])[O-])O)O
Canonical_SMILES	O[C@H]1[C@@H](O[C@@H]([C@H]1O)COP(=O)(O)O)Nc1ccccc1C(=O)O
InChI	1/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/p-3/fC12H13NO9P/q-3
InChI_3D	1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/t8-,9-,10-,11-/m1/s1
AuxInfo	1/1/N:1,2,3,4,12,5,6,10,8,9,11,7,13,20,21,14,17,15,16,18,22,19,23/E:(16,17)(18,19,20)/F:m/E:m/rA:36cCCCCCCCCCCCCNO-O-O-OOOOOOPHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;s10;s6s11;s7;;;d7;;s10s11;s8;s9;s12;s15s16d18s22;s1;s2;s3;s4;s8;s9;s10;s11;s12;s12;s13;s20;s21;/rC:4.8246,1.8141,0;4.3262,.9471,0;4.328,2.6821,0;3.321,.9482,0;3.3228,2.6832,0;2.8142,1.8162,0;2.8263,3.5512,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;1.8142,1.8173,0;1.8263,3.5552,0;-2.6874,5.062,0;-1.3208,4.698,0;3.3298,4.4152,0;-3.0514,3.6955,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;-1.6849,3.3314,0;-2.1861,4.1967,0;5.3246,1.8136,0;4.5764,.5142,0;4.5791,3.1145,0;3.0718,.5147,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;1.5647,2.2506,0;-.2234,-2.0341,0;2.1331,-.6853,0;
Duplicates	ChEBI18277
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18277.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18277.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18277.sdf