CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16720 (5847)

Formula C₉H₁₉O₁₁P

MW 334.22

InChIKey PLJAVYDLNJODGD-LUXCBXFANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.72

logP -3.7269

PSA 196.18

MR 63.3141

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -537.70934

PM7_Total_Energy_ev -4788.45482

PM7_Electronic_Energy_ev -32532.2381

PM7_Dipole_Debye 4.01551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.067

PM7_LUMO_Energy_ev -0.106

PM7_COSMO_Area_square_ang 304.25

PM7_COSMO_Volue_cubic_ang 348.81

PM7_Electron_Affinity_ev 0.106

PM7_Ionization_Energy_ev 10.067

PM7_Energy_Gap_ev 9.961

PM7_Global_Hardness_ev 4.9805

PM7_Global_Softness_ev 0.20078305391024998

PM7_Chemical_Potential_ev -5.0865

PM7_Electronigativity_ev 5.0865

PM7_Back_Donation_Energy_ev -1.245125

PM7_Electrophilicity_ev 2.5973779991968677

OPENEYE_Name [(2~{R})-3-hydroxy-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] dihydrogen phosphate

SMILES C1(C(C(OC(C1O)OC(CO)COP(=O)(O)O)CO)O)O

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

InChI 1/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/f/h15-16H

InChI_3D 1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6-,7+,8-,9-/m1/s1

AuxInfo 1/1/N:7,6,8,9,4,2,1,3,5,16,15,13,12,14,10,17,18,20,19,11,21/E:(15,16,17)/F:7,6,8,9,4,2,1,3,5,16,15,13,12,14,17,18,10,20,19,11,21/E:(15,16)/rA:40cCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s7s8;;s4s5;s1;s2;s3;s6;s7;;;s5s9;s8;d10s17s18s20;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;2.4973,3.0337,0;.6206,3.7251,0;1.5589,3.3794,0;-2.1944,4.7622,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;3.4356,2.688,0;-.9104,5.3549,0;-1.6018,3.4782,0;1.2132,2.441,0;-.3178,4.0708,0;-1.2561,4.4165,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.6701,3.5028,0;2.3244,2.5645,0;.4477,3.2559,0;.7934,4.1943,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;3.8199,3.0078,0;-1.2303,5.7391,0;-1.2819,3.0939,0;

Duplicates ChEBI16720;ChEBI17506;ChEBI76239_s0;ChEBI87300

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16720.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16720.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16720.sdf

Formula	C₉H₁₉O₁₁P
MW	334.22
InChIKey	PLJAVYDLNJODGD-LUXCBXFANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.72
logP	-3.7269
PSA	196.18
MR	63.3141
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-537.70934
PM7_Total_Energy_ev	-4788.45482
PM7_Electronic_Energy_ev	-32532.2381
PM7_Dipole_Debye	4.01551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.067
PM7_LUMO_Energy_ev	-0.106
PM7_COSMO_Area_square_ang	304.25
PM7_COSMO_Volue_cubic_ang	348.81
PM7_Electron_Affinity_ev	0.106
PM7_Ionization_Energy_ev	10.067
PM7_Energy_Gap_ev	9.961
PM7_Global_Hardness_ev	4.9805
PM7_Global_Softness_ev	0.20078305391024998
PM7_Chemical_Potential_ev	-5.0865
PM7_Electronigativity_ev	5.0865
PM7_Back_Donation_Energy_ev	-1.245125
PM7_Electrophilicity_ev	2.5973779991968677
OPENEYE_Name	[(2~{R})-3-hydroxy-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] dihydrogen phosphate
SMILES	C1(C(C(OC(C1O)OC(CO)COP(=O)(O)O)CO)O)O
Canonical_SMILES	OC[C@@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)COP(=O)(O)O
InChI	1/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/f/h15-16H
InChI_3D	1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6-,7+,8-,9-/m1/s1
AuxInfo	1/1/N:7,6,8,9,4,2,1,3,5,16,15,13,12,14,10,17,18,20,19,11,21/E:(15,16,17)/F:7,6,8,9,4,2,1,3,5,16,15,13,12,14,17,18,10,20,19,11,21/E:(15,16)/rA:40cCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s7s8;;s4s5;s1;s2;s3;s6;s7;;;s5s9;s8;d10s17s18s20;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;2.4973,3.0337,0;.6206,3.7251,0;1.5589,3.3794,0;-2.1944,4.7622,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;3.4356,2.688,0;-.9104,5.3549,0;-1.6018,3.4782,0;1.2132,2.441,0;-.3178,4.0708,0;-1.2561,4.4165,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.6701,3.5028,0;2.3244,2.5645,0;.4477,3.2559,0;.7934,4.1943,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;3.8199,3.0078,0;-1.2303,5.7391,0;-1.2819,3.0939,0;
Duplicates	ChEBI16720;ChEBI17506;ChEBI76239_s0;ChEBI87300
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16720.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16720.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16720.sdf