CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2807 (837)

Formula C₁₂H₁₇O₁₀P

MW 352.23

InChIKey FBHYCDOVYMVLEN-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.9

logP -1.3121

PSA 175.95

MR 73.5205

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -466.25832

PM7_Total_Energy_ev -4834.48828

PM7_Electronic_Energy_ev -33883.78363

PM7_Dipole_Debye 4.22378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -0.252

PM7_COSMO_Area_square_ang 311.37

PM7_COSMO_Volue_cubic_ang 366.38

PM7_Electron_Affinity_ev 0.252

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 8.527

PM7_Global_Hardness_ev 4.2635

PM7_Global_Softness_ev 0.23454907939486339

PM7_Chemical_Potential_ev -4.5155

PM7_Electronigativity_ev 4.5155

PM7_Back_Donation_Energy_ev -1.065875

PM7_Electrophilicity_ev 2.3911974023689457

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)tetrahydropyran-2-yl]methyl dihydrogen phosphate

SMILES c1cc(ccc1O)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O

Canonical_SMILES O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COP(=O)(O)O)Oc1ccc(cc1)O

InChI 1/C12H17O10P/c13-6-1-3-7(4-2-6)21-12-11(16)10(15)9(14)8(22-12)5-20-23(17,18)19/h1-4,8-16H,5H2,(H2,17,18,19)/f/h17-18H

InChI_3D 1S/C12H17O10P/c13-6-1-3-7(4-2-6)21-12-11(16)10(15)9(14)8(22-12)5-20-23(17,18)19/h1-4,8-16H,5H2,(H2,17,18,19)/t8-,9-,10+,11-,12-/m1/s1

AuxInfo 1/1/N:1,2,3,4,12,5,6,10,8,7,9,11,15,17,16,18,13,19,20,22,21,14,23/E:(1,2)(3,4)(17,18,19)/F:1,2,3,4,12,5,6,10,8,7,9,11,15,17,16,18,19,20,13,22,21,14,23/E:(1,2)(3,4)(17,18)/rA:40cCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10;;s10s11;s5;s7;s8;s9;;;s6s11;s12;d13s19s20s22;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s15;s16;s17;s18;s19;s20;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;-2.5096,5.9598,0;0,2.0104,0;5.1654,3.1219,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.2256,5.3672,0;-3.1023,4.6758,0;1.2132,2.441,0;-1.8182,4.0831,0;-2.1639,5.0215,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.3383,3.5911,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-1.1407,5.8599,0;-3.1872,4.183,0;

Duplicates ChEBI2807

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2807.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2807.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2807.sdf

Formula	C₁₂H₁₇O₁₀P
MW	352.23
InChIKey	FBHYCDOVYMVLEN-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.9
logP	-1.3121
PSA	175.95
MR	73.5205
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-466.25832
PM7_Total_Energy_ev	-4834.48828
PM7_Electronic_Energy_ev	-33883.78363
PM7_Dipole_Debye	4.22378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-0.252
PM7_COSMO_Area_square_ang	311.37
PM7_COSMO_Volue_cubic_ang	366.38
PM7_Electron_Affinity_ev	0.252
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	8.527
PM7_Global_Hardness_ev	4.2635
PM7_Global_Softness_ev	0.23454907939486339
PM7_Chemical_Potential_ev	-4.5155
PM7_Electronigativity_ev	4.5155
PM7_Back_Donation_Energy_ev	-1.065875
PM7_Electrophilicity_ev	2.3911974023689457
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)tetrahydropyran-2-yl]methyl dihydrogen phosphate
SMILES	c1cc(ccc1O)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O
Canonical_SMILES	O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COP(=O)(O)O)Oc1ccc(cc1)O
InChI	1/C12H17O10P/c13-6-1-3-7(4-2-6)21-12-11(16)10(15)9(14)8(22-12)5-20-23(17,18)19/h1-4,8-16H,5H2,(H2,17,18,19)/f/h17-18H
InChI_3D	1S/C12H17O10P/c13-6-1-3-7(4-2-6)21-12-11(16)10(15)9(14)8(22-12)5-20-23(17,18)19/h1-4,8-16H,5H2,(H2,17,18,19)/t8-,9-,10+,11-,12-/m1/s1
AuxInfo	1/1/N:1,2,3,4,12,5,6,10,8,7,9,11,15,17,16,18,13,19,20,22,21,14,23/E:(1,2)(3,4)(17,18,19)/F:1,2,3,4,12,5,6,10,8,7,9,11,15,17,16,18,19,20,13,22,21,14,23/E:(1,2)(3,4)(17,18)/rA:40cCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10;;s10s11;s5;s7;s8;s9;;;s6s11;s12;d13s19s20s22;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s15;s16;s17;s18;s19;s20;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;-2.5096,5.9598,0;0,2.0104,0;5.1654,3.1219,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.2256,5.3672,0;-3.1023,4.6758,0;1.2132,2.441,0;-1.8182,4.0831,0;-2.1639,5.0215,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.3383,3.5911,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-1.1407,5.8599,0;-3.1872,4.183,0;
Duplicates	ChEBI2807
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2807.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2807.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2807.sdf