CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17805_t0 (6643)

Formula C₆H₁₁N₂O₆P

MW 238.14

InChIKey HFYBTHCYPKEDQQ-SIKAORMRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.02

logP -1.0867

PSA 145.71

MR 47.5634

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.58299

PM7_Total_Energy_ev -3207.97365

PM7_Electronic_Energy_ev -17239.25912

PM7_Dipole_Debye 4.25329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.615

PM7_LUMO_Energy_ev -0.407

PM7_COSMO_Area_square_ang 228.83

PM7_COSMO_Volue_cubic_ang 242.43

PM7_Electron_Affinity_ev 0.407

PM7_Ionization_Energy_ev 9.615

PM7_Energy_Gap_ev 9.208

PM7_Global_Hardness_ev 4.604

PM7_Global_Softness_ev 0.21720243266724587

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -1.151

PM7_Electrophilicity_ev 2.726989682884448

OPENEYE_Name [(2~{R},3~{S})-2,3-dihydroxy-3-(1~{H}-imidazol-4-yl)propyl] dihydrogen phosphate

SMILES c1c(nc[nH]1)C(C(COP(=O)(O)O)O)O

Canonical_SMILES O[C@@H]([C@H](c1nc[nH]c1)O)COP(=O)(O)O

InChI 1/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/f/h7,11-12H

InChI_3D 1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1

AuxInfo 1/1/N:1,4,2,3,6,5,8,7,11,10,9,12,13,14,15/E:(11,12,13)/F:1,4,2,3,6,5,8,7,11,10,12,13,9,14,15/E:(11,12)/rA:26cCCCCCCNNOOOOOOPHHHHHHHHHHH/rB:;d1;;s3;s4s5;d2s3;s1s2;;s5;s6;;;s4;d9s12s13s14;s1;s2;s4;s4;s5;s6;s8;s10;s11;s12;s13;/rC:;1.6196,0,0;.3065,-.9519,0;-1.4601,-3.3766,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-3.2267,-5.8013,0;.5259,-2.349,0;-1.6795,-1.9795,0;-3.446,-4.4042,0;-1.8296,-5.5819,0;-2.0489,-4.1848,0;-2.6378,-4.9931,0;-.4756,.1543,0;2.0953,.1539,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.8064,1.0907,0;.9829,-2.1462,0;-2.1365,-2.1823,0;-3.9031,-4.607,0;-1.3725,-5.3792,0;

Duplicates ChEBI17805_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17805_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17805_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17805_t0.sdf

Formula	C₆H₁₁N₂O₆P
MW	238.14
InChIKey	HFYBTHCYPKEDQQ-SIKAORMRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.02
logP	-1.0867
PSA	145.71
MR	47.5634
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.58299
PM7_Total_Energy_ev	-3207.97365
PM7_Electronic_Energy_ev	-17239.25912
PM7_Dipole_Debye	4.25329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.615
PM7_LUMO_Energy_ev	-0.407
PM7_COSMO_Area_square_ang	228.83
PM7_COSMO_Volue_cubic_ang	242.43
PM7_Electron_Affinity_ev	0.407
PM7_Ionization_Energy_ev	9.615
PM7_Energy_Gap_ev	9.208
PM7_Global_Hardness_ev	4.604
PM7_Global_Softness_ev	0.21720243266724587
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-1.151
PM7_Electrophilicity_ev	2.726989682884448
OPENEYE_Name	[(2~{R},3~{S})-2,3-dihydroxy-3-(1~{H}-imidazol-4-yl)propyl] dihydrogen phosphate
SMILES	c1c(nc[nH]1)C(C(COP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]([C@H](c1nc[nH]c1)O)COP(=O)(O)O
InChI	1/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/f/h7,11-12H
InChI_3D	1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1
AuxInfo	1/1/N:1,4,2,3,6,5,8,7,11,10,9,12,13,14,15/E:(11,12,13)/F:1,4,2,3,6,5,8,7,11,10,12,13,9,14,15/E:(11,12)/rA:26cCCCCCCNNOOOOOOPHHHHHHHHHHH/rB:;d1;;s3;s4s5;d2s3;s1s2;;s5;s6;;;s4;d9s12s13s14;s1;s2;s4;s4;s5;s6;s8;s10;s11;s12;s13;/rC:;1.6196,0,0;.3065,-.9519,0;-1.4601,-3.3766,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-3.2267,-5.8013,0;.5259,-2.349,0;-1.6795,-1.9795,0;-3.446,-4.4042,0;-1.8296,-5.5819,0;-2.0489,-4.1848,0;-2.6378,-4.9931,0;-.4756,.1543,0;2.0953,.1539,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.8064,1.0907,0;.9829,-2.1462,0;-2.1365,-2.1823,0;-3.9031,-4.607,0;-1.3725,-5.3792,0;
Duplicates	ChEBI17805_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17805_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17805_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17805_t0.sdf