CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4116_t1 (1658)

Formula C₄H₇O₇P

MW 198.07

InChIKey NGHMDNPXVRFFGS-KLHICLLHNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.67

logP -1.9836

PSA 134.1

MR 35.9377

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.81564

PM7_Total_Energy_ev -2830.88172

PM7_Electronic_Energy_ev -12918.52361

PM7_Dipole_Debye 11.09794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.129

PM7_LUMO_Energy_ev 6.605

PM7_COSMO_Area_square_ang 184.09

PM7_COSMO_Volue_cubic_ang 191.6

PM7_Electron_Affinity_ev -6.605

PM7_Ionization_Energy_ev 0.129

PM7_Energy_Gap_ev 6.734

PM7_Global_Hardness_ev 3.367

PM7_Global_Softness_ev 0.297000297000297

PM7_Chemical_Potential_ev 3.238

PM7_Electronigativity_ev -3.238

PM7_Back_Donation_Energy_ev -0.84175

PM7_Electrophilicity_ev 1.556971190971191

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

SMILES C(C=O)(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)/p-2/fC4H7O7P/q-2

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:2,3,1,4,7,5,8,6,9,10,11,12/E:(8,9,10)/F:m/E:m/rA:19cCCCCOOOOO-O-OPHHHHHHH/rB:s1;;s1s3;s1;;d2;s4;;;s3;d6s9s10s11;s1;s2;s3;s3;s4;s5;s8;/rC:;1,0,0;-2,0,0;-1,0,0;0,-1,0;-5,0,0;1.5,-.866,0;-1,1,0;-4,-1,0;-4,1,0;-3,0,0;-4,0,0;0,.5,0;1.25,.433,0;-2,.5,0;-2,-.5,0;-1,-.5,0;.433,-1.25,0;-.567,1.25,0;

Duplicates ChEBI4116_t1;ChEBI90796_t1;ChEBI90798_t1;ChEBI91134_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4116_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4116_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4116_t1.sdf

Formula	C₄H₇O₇P
MW	198.07
InChIKey	NGHMDNPXVRFFGS-KLHICLLHNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.67
logP	-1.9836
PSA	134.1
MR	35.9377
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.81564
PM7_Total_Energy_ev	-2830.88172
PM7_Electronic_Energy_ev	-12918.52361
PM7_Dipole_Debye	11.09794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.129
PM7_LUMO_Energy_ev	6.605
PM7_COSMO_Area_square_ang	184.09
PM7_COSMO_Volue_cubic_ang	191.6
PM7_Electron_Affinity_ev	-6.605
PM7_Ionization_Energy_ev	0.129
PM7_Energy_Gap_ev	6.734
PM7_Global_Hardness_ev	3.367
PM7_Global_Softness_ev	0.297000297000297
PM7_Chemical_Potential_ev	3.238
PM7_Electronigativity_ev	-3.238
PM7_Back_Donation_Energy_ev	-0.84175
PM7_Electrophilicity_ev	1.556971190971191
OPENEYE_Name	[(2~{R},3~{S})-2,3-dihydroxy-4-oxo-butyl] phosphate
SMILES	C(C=O)(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)/p-2/fC4H7O7P/q-2
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:2,3,1,4,7,5,8,6,9,10,11,12/E:(8,9,10)/F:m/E:m/rA:19cCCCCOOOOO-O-OPHHHHHHH/rB:s1;;s1s3;s1;;d2;s4;;;s3;d6s9s10s11;s1;s2;s3;s3;s4;s5;s8;/rC:;1,0,0;-2,0,0;-1,0,0;0,-1,0;-5,0,0;1.5,-.866,0;-1,1,0;-4,-1,0;-4,1,0;-3,0,0;-4,0,0;0,.5,0;1.25,.433,0;-2,.5,0;-2,-.5,0;-1,-.5,0;.433,-1.25,0;-.567,1.25,0;
Duplicates	ChEBI4116_t1;ChEBI90796_t1;ChEBI90798_t1;ChEBI91134_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4116_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4116_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4116_t1.sdf