CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27508 (7647)

Formula C₄H₉O₇P

MW 200.08

InChIKey NGHMDNPXVRFFGS-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 9

Unbranched_Chain 2

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 -2.34

logP -1.9836

PSA 134.1

MR 35.9377

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.83237

PM7_Total_Energy_ev -2858.28356

PM7_Electronic_Energy_ev -13273.82888

PM7_Dipole_Debye 3.56438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.142

PM7_LUMO_Energy_ev -0.359

PM7_COSMO_Area_square_ang 193.84

PM7_COSMO_Volue_cubic_ang 197.35

PM7_Electron_Affinity_ev 0.359

PM7_Ionization_Energy_ev 10.142

PM7_Energy_Gap_ev 9.783

PM7_Global_Hardness_ev 4.8915

PM7_Global_Softness_ev 0.2044362669937647

PM7_Chemical_Potential_ev -5.2505

PM7_Electronigativity_ev 5.2505

PM7_Back_Donation_Energy_ev -1.222875

PM7_Electrophilicity_ev 2.8179239752632115

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

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

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

InChI 1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/f/h8-9H

InChI_3D 1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,9,10,11,12/E:(8,9,10)/F:1,2,3,4,5,7,8,9,10,6,11,12/E:(8,9)/rA:21cCCCCOOOOOOOPHHHHHHHHH/rB:;s1;s2s3;d1;;s3;s4;;;s2;d6s9s10s11;s1;s2;s2;s3;s4;s7;s8;s9;s10;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-3,-5.1962,0;.366,-1.366,0;-1.866,-1.2321,0;-3.366,-3.8301,0;-1.634,-4.8301,0;-2,-3.4641,0;-2.5,-4.3301,0;-.25,.433,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;-.567,-1.9821,0;.799,-1.116,0;-2.299,-1.4821,0;-3.799,-4.0801,0;-1.201,-4.5801,0;

Duplicates ChEBI27508

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27508.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27508.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27508.sdf

Formula	C₄H₉O₇P
MW	200.08
InChIKey	NGHMDNPXVRFFGS-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	9
Unbranched_Chain	2
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	-2.34
logP	-1.9836
PSA	134.1
MR	35.9377
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.83237
PM7_Total_Energy_ev	-2858.28356
PM7_Electronic_Energy_ev	-13273.82888
PM7_Dipole_Debye	3.56438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.142
PM7_LUMO_Energy_ev	-0.359
PM7_COSMO_Area_square_ang	193.84
PM7_COSMO_Volue_cubic_ang	197.35
PM7_Electron_Affinity_ev	0.359
PM7_Ionization_Energy_ev	10.142
PM7_Energy_Gap_ev	9.783
PM7_Global_Hardness_ev	4.8915
PM7_Global_Softness_ev	0.2044362669937647
PM7_Chemical_Potential_ev	-5.2505
PM7_Electronigativity_ev	5.2505
PM7_Back_Donation_Energy_ev	-1.222875
PM7_Electrophilicity_ev	2.8179239752632115
OPENEYE_Name	[(2~{R},3~{S})-2,3-dihydroxy-4-oxo-butyl] dihydrogen phosphate
SMILES	C(=O)C(C(COP(=O)(O)O)O)O
Canonical_SMILES	O=C[C@H]([C@@H](COP(=O)(O)O)O)O
InChI	1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/f/h8-9H
InChI_3D	1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,9,10,11,12/E:(8,9,10)/F:1,2,3,4,5,7,8,9,10,6,11,12/E:(8,9)/rA:21cCCCCOOOOOOOPHHHHHHHHH/rB:;s1;s2s3;d1;;s3;s4;;;s2;d6s9s10s11;s1;s2;s2;s3;s4;s7;s8;s9;s10;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-3,-5.1962,0;.366,-1.366,0;-1.866,-1.2321,0;-3.366,-3.8301,0;-1.634,-4.8301,0;-2,-3.4641,0;-2.5,-4.3301,0;-.25,.433,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;-.567,-1.9821,0;.799,-1.116,0;-2.299,-1.4821,0;-3.799,-4.0801,0;-1.201,-4.5801,0;
Duplicates	ChEBI27508
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27508.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27508.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27508.sdf