CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42115 (13097)

Formula C₈H₁₅O₁₁P

MW 318.17

InChIKey IZZNRKJLBIYBJN-DKEGQAFTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.51

logP -3.2595

PSA 204.02

MR 58.0701

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -540.82139

PM7_Total_Energy_ev -4612.32055

PM7_Electronic_Energy_ev -29064.99208

PM7_Dipole_Debye 5.21738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.312

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 287.26

PM7_COSMO_Volue_cubic_ang 317.23

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 10.312

PM7_Energy_Gap_ev 9.755

PM7_Global_Hardness_ev 4.8775

PM7_Global_Softness_ev 0.20502306509482318

PM7_Chemical_Potential_ev -5.4345

PM7_Electronigativity_ev 5.4345

PM7_Back_Donation_Energy_ev -1.219375

PM7_Electrophilicity_ev 3.027554100461302

OPENEYE_Name (2~{R},4~{R},5~{R},6~{R})-2,4,5-trihydroxy-6-[(1~{R})-1-hydroxy-2-phosphonooxy-ethyl]tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1(CC(C(C(O1)C(COP(=O)(O)O)O)O)O)O)O

Canonical_SMILES O[C@@H]([C@H]1O[C@](O)(C[C@H]([C@H]1O)O)C(=O)O)COP(=O)(O)O

InChI 1/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/f/h12,15-16H

InChI_3D 1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/t3-,4-,5-,6-,8-/m1/s1

AuxInfo 1/1/N:2,7,3,8,4,5,1,6,13,16,14,9,12,15,10,17,18,19,11,20/E:(12,13)(15,16,17)/F:2,7,3,8,4,5,1,6,13,16,14,12,9,15,17,18,10,19,11,20/E:(15,16)/rA:35cCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;;s5s7;d1;;s5s6;s1;s3;s4;s6;s8;;;s7;d10s17s18s19;s2;s2;s3;s4;s5;s7;s7;s8;s12;s13;s14;s15;s16;s17;s18;/rC:-1.2132,2.441,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.8182,4.0831,0;1.4725,3.1448,0;-.5734,3.2096,0;2.8554,6.8982,0;0,2.0104,0;-2.1987,2.6108,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;2.4108,2.7991,0;1.5713,6.3055,0;3.448,5.6141,0;2.1639,5.0215,0;2.5096,5.9598,0;-1.0376,.0273,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.2874,3.9103,0;1.349,4.256,0;1.0033,3.3177,0;-2.3716,3.08,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;2.4957,2.3063,0;1.4864,6.7983,0;3.5329,5.1214,0;

Duplicates ChEBI42115

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42115.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42115.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42115.sdf

Formula	C₈H₁₅O₁₁P
MW	318.17
InChIKey	IZZNRKJLBIYBJN-DKEGQAFTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.51
logP	-3.2595
PSA	204.02
MR	58.0701
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-540.82139
PM7_Total_Energy_ev	-4612.32055
PM7_Electronic_Energy_ev	-29064.99208
PM7_Dipole_Debye	5.21738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.312
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	287.26
PM7_COSMO_Volue_cubic_ang	317.23
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	10.312
PM7_Energy_Gap_ev	9.755
PM7_Global_Hardness_ev	4.8775
PM7_Global_Softness_ev	0.20502306509482318
PM7_Chemical_Potential_ev	-5.4345
PM7_Electronigativity_ev	5.4345
PM7_Back_Donation_Energy_ev	-1.219375
PM7_Electrophilicity_ev	3.027554100461302
OPENEYE_Name	(2~{R},4~{R},5~{R},6~{R})-2,4,5-trihydroxy-6-[(1~{R})-1-hydroxy-2-phosphonooxy-ethyl]tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1(CC(C(C(O1)C(COP(=O)(O)O)O)O)O)O)O
Canonical_SMILES	O[C@@H]([C@H]1O[C@](O)(C[C@H]([C@H]1O)O)C(=O)O)COP(=O)(O)O
InChI	1/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/f/h12,15-16H
InChI_3D	1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/t3-,4-,5-,6-,8-/m1/s1
AuxInfo	1/1/N:2,7,3,8,4,5,1,6,13,16,14,9,12,15,10,17,18,19,11,20/E:(12,13)(15,16,17)/F:2,7,3,8,4,5,1,6,13,16,14,12,9,15,17,18,10,19,11,20/E:(15,16)/rA:35cCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;;s5s7;d1;;s5s6;s1;s3;s4;s6;s8;;;s7;d10s17s18s19;s2;s2;s3;s4;s5;s7;s7;s8;s12;s13;s14;s15;s16;s17;s18;/rC:-1.2132,2.441,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.8182,4.0831,0;1.4725,3.1448,0;-.5734,3.2096,0;2.8554,6.8982,0;0,2.0104,0;-2.1987,2.6108,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;2.4108,2.7991,0;1.5713,6.3055,0;3.448,5.6141,0;2.1639,5.0215,0;2.5096,5.9598,0;-1.0376,.0273,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.2874,3.9103,0;1.349,4.256,0;1.0033,3.3177,0;-2.3716,3.08,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;2.4957,2.3063,0;1.4864,6.7983,0;3.5329,5.1214,0;
Duplicates	ChEBI42115
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42115.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42115.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42115.sdf