CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7091 (3241)

Formula C₁₂H₁₆NO₉P

MW 349.23

InChIKey PMFMJXPRNJUYMB-VOCMTRERNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.38

logP -0.5743

PSA 175.59

MR 75.3017

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -425.30394

PM7_Total_Energy_ev -4712.34816

PM7_Electronic_Energy_ev -33224.74947

PM7_Dipole_Debye 1.98409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 310.11

PM7_COSMO_Volue_cubic_ang 360.08

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 8.234

PM7_Global_Hardness_ev 4.117

PM7_Global_Softness_ev 0.24289531212047608

PM7_Chemical_Potential_ev -4.758

PM7_Electronigativity_ev 4.758

PM7_Back_Donation_Energy_ev -1.02925

PM7_Electrophilicity_ev 2.749400534369687

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

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)/f/h16,18-19H

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:1,2,3,4,12,5,6,10,8,9,11,7,13,18,19,14,17,15,20,21,22,16,23/E:(16,17)(18,19,20)/F:1,2,3,4,12,5,6,10,8,9,11,7,13,18,19,17,14,20,21,15,22,16,23/E:(18,19)/rA:39cCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;s10;s6s11;d7;;s10s11;s7;s8;s9;;;s12;d15s20s21s22;s1;s2;s3;s4;s8;s9;s10;s11;s12;s12;s13;s17;s18;s19;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;3.3298,4.4152,0;-2.6874,5.062,0;.5008,1.5426,0;1.8263,3.5552,0;.1814,-1.7406,0;1.9793,-.2095,0;-1.3208,4.698,0;-3.0514,3.6955,0;-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;1.5781,3.9892,0;-.2234,-2.0341,0;2.1331,-.6853,0;-1.3215,5.198,0;-3.0507,3.1955,0;

Duplicates ChEBI7091

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7091.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7091.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7091.sdf

Formula	C₁₂H₁₆NO₉P
MW	349.23
InChIKey	PMFMJXPRNJUYMB-VOCMTRERNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.38
logP	-0.5743
PSA	175.59
MR	75.3017
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-425.30394
PM7_Total_Energy_ev	-4712.34816
PM7_Electronic_Energy_ev	-33224.74947
PM7_Dipole_Debye	1.98409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	310.11
PM7_COSMO_Volue_cubic_ang	360.08
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	8.234
PM7_Global_Hardness_ev	4.117
PM7_Global_Softness_ev	0.24289531212047608
PM7_Chemical_Potential_ev	-4.758
PM7_Electronigativity_ev	4.758
PM7_Back_Donation_Energy_ev	-1.02925
PM7_Electrophilicity_ev	2.749400534369687
OPENEYE_Name	2-[[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]amino]benzoic acid
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)/f/h16,18-19H
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:1,2,3,4,12,5,6,10,8,9,11,7,13,18,19,14,17,15,20,21,22,16,23/E:(16,17)(18,19,20)/F:1,2,3,4,12,5,6,10,8,9,11,7,13,18,19,17,14,20,21,15,22,16,23/E:(18,19)/rA:39cCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;s10;s6s11;d7;;s10s11;s7;s8;s9;;;s12;d15s20s21s22;s1;s2;s3;s4;s8;s9;s10;s11;s12;s12;s13;s17;s18;s19;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;3.3298,4.4152,0;-2.6874,5.062,0;.5008,1.5426,0;1.8263,3.5552,0;.1814,-1.7406,0;1.9793,-.2095,0;-1.3208,4.698,0;-3.0514,3.6955,0;-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;1.5781,3.9892,0;-.2234,-2.0341,0;2.1331,-.6853,0;-1.3215,5.198,0;-3.0507,3.1955,0;
Duplicates	ChEBI7091
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7091.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7091.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7091.sdf