CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16805_s0 (5913)

Formula C₁₀H₁₅N₂O₉P

MW 338.21

InChIKey PAMYOLMTVRMJTL-UKWKIAPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.07

logP -1.5471

PSA 184.28

MR 68.5912

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.83922

PM7_Total_Energy_ev -4638.48969

PM7_Electronic_Energy_ev -31672.33432

PM7_Dipole_Debye 4.63305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev -0.232

PM7_COSMO_Area_square_ang 293.1

PM7_COSMO_Volue_cubic_ang 345.32

PM7_Electron_Affinity_ev 0.232

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 9.144

PM7_Global_Hardness_ev 4.572

PM7_Global_Softness_ev 0.21872265966754156

PM7_Chemical_Potential_ev -4.804

PM7_Electronigativity_ev 4.804

PM7_Back_Donation_Energy_ev -1.143

PM7_Electrophilicity_ev 2.523886264216973

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

SMILES c1c([n-]c[n+]1C2C(C(C(O2)COP(=O)(O)O)O)O)CC(=O)O

Canonical_SMILES OC(=O)Cc1[nH]cn(c1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O

InChI 1/C10H15N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H3,13,14,17,18,19)/f/h13,17-18H

InChI_3D 1S/C10H16N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-11,15-16H,1,3H2,(H,13,14)(H2,17,18,19)/t6-,8-,9-,10-/m1/s1

AuxInfo 1/6/N:9,1,10,2,3,7,4,5,6,8,11,12,13,16,17,18,14,19,20,21,15,22/E:(13,14)(17,18,19)/F:9,1,10,2,3,7,4,5,6,8,11,12,16,13,17,18,19,20,14,21,15,22/E:(17,18)/rA:37cCCCCCCCCCCN-N+OOOOOOOOOPHHHHHHHHHHHHHHH/rB:;d1;;;s5;s5;s6;s3s4;s7;s2s3;s1d2s8;d4;;s7s8;s4;s5;s6;;;s10;d14s19s20s21;s1;s2;s5;s6;s7;s8;s9;s9;s10;s10;s16;s17;s18;s19;s20;/rC:;1.6196,0,0;.3065,-.9519,0;-.8712,-2.5684,0;1.4633,3.0733,0;.5973,2.5703,0;2.2064,2.4042,0;.8057,1.5907,0;-.2824,-1.7601,0;3.7254,1.5353,0;1.3079,-.9519,0;.8072,.5907,0;-1.8656,-2.4625,0;6.3295,.0458,0;1.805,1.4879,0;-.4657,-3.4825,0;.4322,4.4874,0;-1.0666,2.0279,0;4.9649,-.3257,0;5.958,1.4103,0;4.5934,1.0388,0;5.4615,.5423,0;-.4756,.1543,0;2.0953,.1539,0;1.8346,3.4082,0;.3931,3.0268,0;2.4994,2.8093,0;.3085,1.538,0;.1218,-2.0546,0;-.6865,-1.4657,0;3.9737,1.9693,0;3.4771,1.1013,0;-.7601,-3.8866,0;.6348,4.9445,0;-1.4385,2.3621,0;5.2167,-.7577,0;5.7062,1.8423,0;

Duplicates ChEBI16805_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16805_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16805_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16805_s0.sdf

Formula	C₁₀H₁₅N₂O₉P
MW	338.21
InChIKey	PAMYOLMTVRMJTL-UKWKIAPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.07
logP	-1.5471
PSA	184.28
MR	68.5912
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.83922
PM7_Total_Energy_ev	-4638.48969
PM7_Electronic_Energy_ev	-31672.33432
PM7_Dipole_Debye	4.63305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	-0.232
PM7_COSMO_Area_square_ang	293.1
PM7_COSMO_Volue_cubic_ang	345.32
PM7_Electron_Affinity_ev	0.232
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	9.144
PM7_Global_Hardness_ev	4.572
PM7_Global_Softness_ev	0.21872265966754156
PM7_Chemical_Potential_ev	-4.804
PM7_Electronigativity_ev	4.804
PM7_Back_Donation_Energy_ev	-1.143
PM7_Electrophilicity_ev	2.523886264216973
OPENEYE_Name	2-[1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]imidazol-1-ium-3-id-4-yl]acetic acid
SMILES	c1c([n-]c[n+]1C2C(C(C(O2)COP(=O)(O)O)O)O)CC(=O)O
Canonical_SMILES	OC(=O)Cc1[nH]cn(c1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O
InChI	1/C10H15N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H3,13,14,17,18,19)/f/h13,17-18H
InChI_3D	1S/C10H16N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-11,15-16H,1,3H2,(H,13,14)(H2,17,18,19)/t6-,8-,9-,10-/m1/s1
AuxInfo	1/6/N:9,1,10,2,3,7,4,5,6,8,11,12,13,16,17,18,14,19,20,21,15,22/E:(13,14)(17,18,19)/F:9,1,10,2,3,7,4,5,6,8,11,12,16,13,17,18,19,20,14,21,15,22/E:(17,18)/rA:37cCCCCCCCCCCN-N+OOOOOOOOOPHHHHHHHHHHHHHHH/rB:;d1;;;s5;s5;s6;s3s4;s7;s2s3;s1d2s8;d4;;s7s8;s4;s5;s6;;;s10;d14s19s20s21;s1;s2;s5;s6;s7;s8;s9;s9;s10;s10;s16;s17;s18;s19;s20;/rC:;1.6196,0,0;.3065,-.9519,0;-.8712,-2.5684,0;1.4633,3.0733,0;.5973,2.5703,0;2.2064,2.4042,0;.8057,1.5907,0;-.2824,-1.7601,0;3.7254,1.5353,0;1.3079,-.9519,0;.8072,.5907,0;-1.8656,-2.4625,0;6.3295,.0458,0;1.805,1.4879,0;-.4657,-3.4825,0;.4322,4.4874,0;-1.0666,2.0279,0;4.9649,-.3257,0;5.958,1.4103,0;4.5934,1.0388,0;5.4615,.5423,0;-.4756,.1543,0;2.0953,.1539,0;1.8346,3.4082,0;.3931,3.0268,0;2.4994,2.8093,0;.3085,1.538,0;.1218,-2.0546,0;-.6865,-1.4657,0;3.9737,1.9693,0;3.4771,1.1013,0;-.7601,-3.8866,0;.6348,4.9445,0;-1.4385,2.3621,0;5.2167,-.7577,0;5.7062,1.8423,0;
Duplicates	ChEBI16805_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16805_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16805_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16805_s0.sdf