CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16132 (5412)

Formula C₅H₁₁O₇P

MW 214.11

InChIKey ALQNUOMIEBHXQG-XMBMESGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.26

logP -1.5935

PSA 134.1

MR 40.7447

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -369.03254

PM7_Total_Energy_ev -3008.3631

PM7_Electronic_Energy_ev -14801.17362

PM7_Dipole_Debye 4.65138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.403

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 213.66

PM7_COSMO_Volue_cubic_ang 223.52

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 10.403

PM7_Energy_Gap_ev 9.848

PM7_Global_Hardness_ev 4.924

PM7_Global_Softness_ev 0.20308692120227456

PM7_Chemical_Potential_ev -5.479

PM7_Electronigativity_ev 5.479

PM7_Back_Donation_Energy_ev -1.231

PM7_Electrophilicity_ev 3.048277924451665

OPENEYE_Name [(2~{R},3~{S})-2,3-dihydroxy-5-oxo-pentyl] dihydrogen phosphate

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

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

InChI 1/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/f/h9-10H

InChI_3D 1S/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/t4-,5+/m0/s1

AuxInfo 1/1/N:2,1,3,4,5,6,8,9,7,10,11,12,13/E:(9,10,11)/F:2,1,3,4,5,6,8,9,10,11,7,12,13/E:(9,10)/rA:24cCCCCCOOOOOOOPHHHHHHHHHHH/rB:s1;;s2;s3s4;d1;;s4;s5;;;s3;d7s10s11s12;s1;s2;s2;s3;s3;s4;s5;s8;s9;s10;s11;/rC:;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-3.5,-6.0622,0;-.134,-2.2321,0;-2.366,-2.0981,0;-3.866,-4.6962,0;-2.134,-5.6962,0;-2.5,-4.3301,0;-3,-5.1962,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-1.067,-2.8481,0;.299,-1.9821,0;-2.799,-2.3481,0;-4.299,-4.9462,0;-1.701,-5.4462,0;

Duplicates ChEBI16132

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16132.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16132.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16132.sdf

Formula	C₅H₁₁O₇P
MW	214.11
InChIKey	ALQNUOMIEBHXQG-XMBMESGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.26
logP	-1.5935
PSA	134.1
MR	40.7447
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-369.03254
PM7_Total_Energy_ev	-3008.3631
PM7_Electronic_Energy_ev	-14801.17362
PM7_Dipole_Debye	4.65138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.403
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	213.66
PM7_COSMO_Volue_cubic_ang	223.52
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	10.403
PM7_Energy_Gap_ev	9.848
PM7_Global_Hardness_ev	4.924
PM7_Global_Softness_ev	0.20308692120227456
PM7_Chemical_Potential_ev	-5.479
PM7_Electronigativity_ev	5.479
PM7_Back_Donation_Energy_ev	-1.231
PM7_Electrophilicity_ev	3.048277924451665
OPENEYE_Name	[(2~{R},3~{S})-2,3-dihydroxy-5-oxo-pentyl] dihydrogen phosphate
SMILES	C(=O)CC(C(COP(=O)(O)O)O)O
Canonical_SMILES	O=CC[C@@H]([C@@H](COP(=O)(O)O)O)O
InChI	1/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/f/h9-10H
InChI_3D	1S/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/t4-,5+/m0/s1
AuxInfo	1/1/N:2,1,3,4,5,6,8,9,7,10,11,12,13/E:(9,10,11)/F:2,1,3,4,5,6,8,9,10,11,7,12,13/E:(9,10)/rA:24cCCCCCOOOOOOOPHHHHHHHHHHH/rB:s1;;s2;s3s4;d1;;s4;s5;;;s3;d7s10s11s12;s1;s2;s2;s3;s3;s4;s5;s8;s9;s10;s11;/rC:;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-3.5,-6.0622,0;-.134,-2.2321,0;-2.366,-2.0981,0;-3.866,-4.6962,0;-2.134,-5.6962,0;-2.5,-4.3301,0;-3,-5.1962,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-1.067,-2.8481,0;.299,-1.9821,0;-2.799,-2.3481,0;-4.299,-4.9462,0;-1.701,-5.4462,0;
Duplicates	ChEBI16132
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16132.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16132.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16132.sdf