CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17764 (6610)

Formula C₅H₁₃O₇P

MW 216.13

InChIKey XMWHRVNVKDKBRG-XMBMESGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.23

logP -1.8001

PSA 137.26

MR 41.7445

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -389.02462

PM7_Total_Energy_ev -3035.87426

PM7_Electronic_Energy_ev -15437.86139

PM7_Dipole_Debye 2.97011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.409

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 217.46

PM7_COSMO_Volue_cubic_ang 227.2

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 10.409

PM7_Energy_Gap_ev 9.644

PM7_Global_Hardness_ev 4.822

PM7_Global_Softness_ev 0.20738282870178348

PM7_Chemical_Potential_ev -5.587

PM7_Electronigativity_ev 5.587

PM7_Back_Donation_Energy_ev -1.2055

PM7_Electrophilicity_ev 3.2366828079635006

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

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

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

InChI 1/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/f/h9-10H

InChI_3D 1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,7,8,9,6,10,11,12,13/E:(9,10,11)/F:1,2,3,4,5,7,8,9,10,11,6,12,13/E:(9,10)/rA:26cCCCCCOOOOOOOPHHHHHHHHHHHHH/rB:;;s2;s1s3s4;;s3;s4;s5;;;s2;d6s10s11s12;s1;s1;s1;s2;s2;s3;s3;s4;s7;s8;s9;s10;s11;/rC:;-2,1,0;1,1,0;-1,1,0;0,1,0;-5,1,0;2,1,0;-1,2,0;0,2,0;-4,2,0;-4,0,0;-3,1,0;-4,1,0;.5,0,0;0,-.5,0;-.5,0,0;-2,.5,0;-2,1.5,0;1,.5,0;1,1.5,0;-1,.5,0;2.25,.567,0;-1.433,2.25,0;.433,2.25,0;-4.433,2.25,0;-3.567,-.25,0;

Duplicates ChEBI17764

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17764.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17764.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17764.sdf

Formula	C₅H₁₃O₇P
MW	216.13
InChIKey	XMWHRVNVKDKBRG-XMBMESGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.23
logP	-1.8001
PSA	137.26
MR	41.7445
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-389.02462
PM7_Total_Energy_ev	-3035.87426
PM7_Electronic_Energy_ev	-15437.86139
PM7_Dipole_Debye	2.97011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.409
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	217.46
PM7_COSMO_Volue_cubic_ang	227.2
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	10.409
PM7_Energy_Gap_ev	9.644
PM7_Global_Hardness_ev	4.822
PM7_Global_Softness_ev	0.20738282870178348
PM7_Chemical_Potential_ev	-5.587
PM7_Electronigativity_ev	5.587
PM7_Back_Donation_Energy_ev	-1.2055
PM7_Electrophilicity_ev	3.2366828079635006
OPENEYE_Name	[(2~{R},3~{S})-2,3,4-trihydroxy-3-methyl-butyl] dihydrogen phosphate
SMILES	CC(CO)(C(COP(=O)(O)O)O)O
Canonical_SMILES	OC[C@@]([C@@H](COP(=O)(O)O)O)(O)C
InChI	1/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/f/h9-10H
InChI_3D	1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,7,8,9,6,10,11,12,13/E:(9,10,11)/F:1,2,3,4,5,7,8,9,10,11,6,12,13/E:(9,10)/rA:26cCCCCCOOOOOOOPHHHHHHHHHHHHH/rB:;;s2;s1s3s4;;s3;s4;s5;;;s2;d6s10s11s12;s1;s1;s1;s2;s2;s3;s3;s4;s7;s8;s9;s10;s11;/rC:;-2,1,0;1,1,0;-1,1,0;0,1,0;-5,1,0;2,1,0;-1,2,0;0,2,0;-4,2,0;-4,0,0;-3,1,0;-4,1,0;.5,0,0;0,-.5,0;-.5,0,0;-2,.5,0;-2,1.5,0;1,.5,0;1,1.5,0;-1,.5,0;2.25,.567,0;-1.433,2.25,0;.433,2.25,0;-4.433,2.25,0;-3.567,-.25,0;
Duplicates	ChEBI17764
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17764.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17764.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17764.sdf