CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21092 (7291)

Formula C₆H₁₅O₉P

MW 262.15

InChIKey RSCVCIHYYQHRMQ-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.89

logP -3.4684

PSA 177.72

MR 48.8371

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -457.82946

PM7_Total_Energy_ev -3775.40829

PM7_Electronic_Energy_ev -21805.63572

PM7_Dipole_Debye 7.029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.652

PM7_LUMO_Energy_ev -0.325

PM7_COSMO_Area_square_ang 247.89

PM7_COSMO_Volue_cubic_ang 272.58

PM7_Electron_Affinity_ev 0.325

PM7_Ionization_Energy_ev 9.652

PM7_Energy_Gap_ev 9.327

PM7_Global_Hardness_ev 4.6635

PM7_Global_Softness_ev 0.21443122118580465

PM7_Chemical_Potential_ev -4.9885

PM7_Electronigativity_ev 4.9885

PM7_Back_Donation_Energy_ev -1.165875

PM7_Electrophilicity_ev 2.6680746488688754

OPENEYE_Name [(1~{R},2~{R},3~{R})-1-[(1~{S})-1,2-dihydroxyethyl]-2,3,4-trihydroxy-butyl] dihydrogen phosphate

SMILES C(C(C(C(C(CO)O)OP(=O)(O)O)O)O)O

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

InChI 1/C6H15O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C6H15O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5-,6-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,10,11,12,7,13,14,15,16/E:(12,13,14)/F:1,2,3,4,5,6,8,9,10,11,12,13,14,7,15,16/E:(12,13)/rA:31cCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;;s1;s2;s3;s4;s5;;;s6;d7s13s14s15;s1;s1;s2;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;/rC:;5,0,0;1,0,0;4,0,0;2,0,0;3,0,0;3,3,0;-1,0,0;6,0,0;1,1,0;4,-1,0;2,-1,0;2,2,0;4,2,0;3,1,0;3,2,0;0,-.5,0;0,.5,0;5,.5,0;5,-.5,0;1,-.5,0;4,.5,0;2,.5,0;3,-.5,0;-1.25,-.433,0;6.25,.433,0;.567,1.25,0;4.433,-1.25,0;1.567,-1.25,0;1.75,2.433,0;4.25,1.567,0;

Duplicates ChEBI21092

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21092.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21092.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21092.sdf

Formula	C₆H₁₅O₉P
MW	262.15
InChIKey	RSCVCIHYYQHRMQ-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.89
logP	-3.4684
PSA	177.72
MR	48.8371
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-457.82946
PM7_Total_Energy_ev	-3775.40829
PM7_Electronic_Energy_ev	-21805.63572
PM7_Dipole_Debye	7.029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.652
PM7_LUMO_Energy_ev	-0.325
PM7_COSMO_Area_square_ang	247.89
PM7_COSMO_Volue_cubic_ang	272.58
PM7_Electron_Affinity_ev	0.325
PM7_Ionization_Energy_ev	9.652
PM7_Energy_Gap_ev	9.327
PM7_Global_Hardness_ev	4.6635
PM7_Global_Softness_ev	0.21443122118580465
PM7_Chemical_Potential_ev	-4.9885
PM7_Electronigativity_ev	4.9885
PM7_Back_Donation_Energy_ev	-1.165875
PM7_Electrophilicity_ev	2.6680746488688754
OPENEYE_Name	[(1~{R},2~{R},3~{R})-1-[(1~{S})-1,2-dihydroxyethyl]-2,3,4-trihydroxy-butyl] dihydrogen phosphate
SMILES	C(C(C(C(C(CO)O)OP(=O)(O)O)O)O)O
Canonical_SMILES	OC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)OP(=O)(O)O)O
InChI	1/C6H15O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C6H15O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5-,6-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,10,11,12,7,13,14,15,16/E:(12,13,14)/F:1,2,3,4,5,6,8,9,10,11,12,13,14,7,15,16/E:(12,13)/rA:31cCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;;s1;s2;s3;s4;s5;;;s6;d7s13s14s15;s1;s1;s2;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;/rC:;5,0,0;1,0,0;4,0,0;2,0,0;3,0,0;3,3,0;-1,0,0;6,0,0;1,1,0;4,-1,0;2,-1,0;2,2,0;4,2,0;3,1,0;3,2,0;0,-.5,0;0,.5,0;5,.5,0;5,-.5,0;1,-.5,0;4,.5,0;2,.5,0;3,-.5,0;-1.25,-.433,0;6.25,.433,0;.567,1.25,0;4.433,-1.25,0;1.567,-1.25,0;1.75,2.433,0;4.25,1.567,0;
Duplicates	ChEBI21092
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21092.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21092.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21092.sdf