CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15763 (5151)

Formula C₁₁H₁₅NO₉P

MW 336.21

InChIKey JOUIQRNQJGXQDC-XBOMLIKHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -4

logP -1.5992

PSA 167.44

MR 69.587

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.56673

PM7_Total_Energy_ev -4569.12147

PM7_Electronic_Energy_ev -31318.00827

PM7_Dipole_Debye 6.47139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.881

PM7_LUMO_Energy_ev -5.462

PM7_COSMO_Area_square_ang 293.18

PM7_COSMO_Volue_cubic_ang 345.69

PM7_Electron_Affinity_ev 5.462

PM7_Ionization_Energy_ev 12.881

PM7_Energy_Gap_ev 7.419

PM7_Global_Hardness_ev 3.7095

PM7_Global_Softness_ev 0.2695781102574471

PM7_Chemical_Potential_ev -9.1715

PM7_Electronigativity_ev 9.1715

PM7_Back_Donation_Energy_ev -0.927375

PM7_Electrophilicity_ev 11.337971727995686

OPENEYE_Name 1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylic acid

SMILES c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=O)O)COP(=O)(O)O

InChI 1/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/fC11H15NO9P/h15,17-18H/q+1

InChI_3D 1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8-,9-,10-/m1/s1

AuxInfo 1/2/N:1,2,3,4,11,5,9,7,8,10,6,12,17,18,13,16,14,19,20,21,15,22/E:(15,16)(17,18,19)/F:1,2,3,4,11,5,9,7,8,10,6,12,17,18,16,13,19,20,14,21,15,22/E:(17,18)/CRV:12+1,16-1/rA:37cCCCCCCCCCCCN+OOOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;d3s4s10;d6;;s9s10;s6;s7;s8;;;s11;d14s19s20s21;s1;s2;s3;s4;s7;s8;s9;s10;s11;s11;s16;s17;s18;s19;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.6599,4.492,0;-.2069,3.9904,0;1.4019,3.8218,0;0,3.0104,0;2.9196,2.9506,0;0,2.0104,0;1.7313,-1.0038,0;5.5214,1.457,0;.9992,2.9061,0;2.5995,.495,0;-.369,5.9076,0;-1.8716,3.4505,0;4.1563,1.0876,0;5.152,2.8221,0;3.7869,2.4527,0;4.6542,1.9549,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0317,4.8263,0;-.4104,4.4471,0;1.6956,4.2264,0;-.4973,2.9585,0;3.1686,3.3842,0;2.6707,2.5169,0;3.0322,.2444,0;-.1657,6.3644,0;-2.243,3.7853,0;4.4074,.6552,0;4.9009,3.2545,0;

Duplicates ChEBI15763

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15763.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15763.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15763.sdf

Formula	C₁₁H₁₅NO₉P
MW	336.21
InChIKey	JOUIQRNQJGXQDC-XBOMLIKHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-4
logP	-1.5992
PSA	167.44
MR	69.587
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.56673
PM7_Total_Energy_ev	-4569.12147
PM7_Electronic_Energy_ev	-31318.00827
PM7_Dipole_Debye	6.47139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.881
PM7_LUMO_Energy_ev	-5.462
PM7_COSMO_Area_square_ang	293.18
PM7_COSMO_Volue_cubic_ang	345.69
PM7_Electron_Affinity_ev	5.462
PM7_Ionization_Energy_ev	12.881
PM7_Energy_Gap_ev	7.419
PM7_Global_Hardness_ev	3.7095
PM7_Global_Softness_ev	0.2695781102574471
PM7_Chemical_Potential_ev	-9.1715
PM7_Electronigativity_ev	9.1715
PM7_Back_Donation_Energy_ev	-0.927375
PM7_Electrophilicity_ev	11.337971727995686
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylic acid
SMILES	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=O)O)COP(=O)(O)O
InChI	1/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/fC11H15NO9P/h15,17-18H/q+1
InChI_3D	1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8-,9-,10-/m1/s1
AuxInfo	1/2/N:1,2,3,4,11,5,9,7,8,10,6,12,17,18,13,16,14,19,20,21,15,22/E:(15,16)(17,18,19)/F:1,2,3,4,11,5,9,7,8,10,6,12,17,18,16,13,19,20,14,21,15,22/E:(17,18)/CRV:12+1,16-1/rA:37cCCCCCCCCCCCN+OOOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;d3s4s10;d6;;s9s10;s6;s7;s8;;;s11;d14s19s20s21;s1;s2;s3;s4;s7;s8;s9;s10;s11;s11;s16;s17;s18;s19;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.6599,4.492,0;-.2069,3.9904,0;1.4019,3.8218,0;0,3.0104,0;2.9196,2.9506,0;0,2.0104,0;1.7313,-1.0038,0;5.5214,1.457,0;.9992,2.9061,0;2.5995,.495,0;-.369,5.9076,0;-1.8716,3.4505,0;4.1563,1.0876,0;5.152,2.8221,0;3.7869,2.4527,0;4.6542,1.9549,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0317,4.8263,0;-.4104,4.4471,0;1.6956,4.2264,0;-.4973,2.9585,0;3.1686,3.3842,0;2.6707,2.5169,0;3.0322,.2444,0;-.1657,6.3644,0;-2.243,3.7853,0;4.4074,.6552,0;4.9009,3.2545,0;
Duplicates	ChEBI15763
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15763.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15763.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15763.sdf