CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16171_s0 (5441)

Formula C₁₁H₁₅N₂O₈P

MW 334.22

InChIKey DAYLJWODMCOQEW-SXBAFPLENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.07

logP -1.4982

PSA 173.23

MR 70.7226

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.37912

PM7_Total_Energy_ev -4465.54776

PM7_Electronic_Energy_ev -31628.45483

PM7_Dipole_Debye 8.5742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -1.862

PM7_COSMO_Area_square_ang 280.25

PM7_COSMO_Volue_cubic_ang 332.95

PM7_Electron_Affinity_ev 1.862

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 6.934

PM7_Global_Hardness_ev 3.467

PM7_Global_Softness_ev 0.2884338044418806

PM7_Chemical_Potential_ev -5.329

PM7_Electronigativity_ev 5.329

PM7_Back_Donation_Energy_ev -0.86675

PM7_Electrophilicity_ev 4.095506345543698

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate

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

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

InChI 1/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/f/h17H,12H2

InChI_3D 1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1

AuxInfo 1/2/N:1,2,3,4,11,5,9,7,8,6,10,13,12,18,19,15,14,16,20,21,17,22/E:(17,18,19)/F:1,2,3,4,11,5,9,7,8,6,10,13,12,18,19,15,20,14,16,21,17,22/E:(18,19)/CRV:13+1,17-1/rA:37cCCCCCCCCCCCN+NO-OOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;d3s4s10;s6;;d6;;s9s10;s7;s8;;s11;s14d16s20s21;s1;s2;s3;s4;s7;s8;s9;s10;s11;s11;s13;s13;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;5.152,2.8221,0;2.5995,.495,0;4.1563,1.0876,0;.9992,2.9061,0;-.369,5.9076,0;-1.8716,3.4505,0;5.5214,1.457,0;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;1.298,-1.2531,0;2.164,-1.2544,0;-.1657,6.3644,0;-2.243,3.7853,0;5.9538,1.7081,0;

Duplicates ChEBI16171_s0;ChEBI183843_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16171_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16171_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16171_s0.sdf

Formula	C₁₁H₁₅N₂O₈P
MW	334.22
InChIKey	DAYLJWODMCOQEW-SXBAFPLENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.07
logP	-1.4982
PSA	173.23
MR	70.7226
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.37912
PM7_Total_Energy_ev	-4465.54776
PM7_Electronic_Energy_ev	-31628.45483
PM7_Dipole_Debye	8.5742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-1.862
PM7_COSMO_Area_square_ang	280.25
PM7_COSMO_Volue_cubic_ang	332.95
PM7_Electron_Affinity_ev	1.862
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	6.934
PM7_Global_Hardness_ev	3.467
PM7_Global_Softness_ev	0.2884338044418806
PM7_Chemical_Potential_ev	-5.329
PM7_Electronigativity_ev	5.329
PM7_Back_Donation_Energy_ev	-0.86675
PM7_Electrophilicity_ev	4.095506345543698
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
SMILES	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])O)O)O)C(=O)N
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=O)N)COP(=O)(O)O
InChI	1/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/f/h17H,12H2
InChI_3D	1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1
AuxInfo	1/2/N:1,2,3,4,11,5,9,7,8,6,10,13,12,18,19,15,14,16,20,21,17,22/E:(17,18,19)/F:1,2,3,4,11,5,9,7,8,6,10,13,12,18,19,15,20,14,16,21,17,22/E:(18,19)/CRV:13+1,17-1/rA:37cCCCCCCCCCCCN+NO-OOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;d3s4s10;s6;;d6;;s9s10;s7;s8;;s11;s14d16s20s21;s1;s2;s3;s4;s7;s8;s9;s10;s11;s11;s13;s13;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;5.152,2.8221,0;2.5995,.495,0;4.1563,1.0876,0;.9992,2.9061,0;-.369,5.9076,0;-1.8716,3.4505,0;5.5214,1.457,0;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;1.298,-1.2531,0;2.164,-1.2544,0;-.1657,6.3644,0;-2.243,3.7853,0;5.9538,1.7081,0;
Duplicates	ChEBI16171_s0;ChEBI183843_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16171_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16171_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16171_s0.sdf