CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30933_t0 (9002)

Formula C₃H₅O₇P

MW 184.04

InChIKey LFLUCDOSQPJJBE-JYGMYEITNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.5

logP -1.2506

PSA 130.94

MR 30.5789

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.94439

PM7_Total_Energy_ev -2681.13863

PM7_Electronic_Energy_ev -10836.68077

PM7_Dipole_Debye 1.39082

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.451

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 179.37

PM7_COSMO_Volue_cubic_ang 171.12

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 10.451

PM7_Energy_Gap_ev 9.189

PM7_Global_Hardness_ev 4.5945

PM7_Global_Softness_ev 0.2176515398846447

PM7_Chemical_Potential_ev -5.8565

PM7_Electronigativity_ev 5.8565

PM7_Back_Donation_Energy_ev -1.148625

PM7_Electrophilicity_ev 3.73257070954402

OPENEYE_Name 2-oxo-3-phosphonooxy-propanoic acid

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

Canonical_SMILES OC(=O)C(=O)COP(=O)(O)O

InChI 1/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H

InChI_3D 1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)

AuxInfo 1/1/N:3,1,2,4,5,7,6,8,9,10,11/E:(5,6)(7,8,9)/F:3,1,2,4,7,5,8,9,6,10,11/E:(7,8)/rA:16nCCCOOOOOOOPHHHHH/rB:s1;s1;d1;d2;;s2;;;s3;d6s8s9s10;s3;s3;s7;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-2,3.4641,0;0,-1.7321,0;-.634,3.0981,0;-2.366,2.0981,0;-1,1.7321,0;-1.5,2.5981,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;-.634,3.5981,0;-2.366,1.5981,0;

Duplicates ChEBI30933_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30933_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30933_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30933_t0.sdf

Formula	C₃H₅O₇P
MW	184.04
InChIKey	LFLUCDOSQPJJBE-JYGMYEITNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.5
logP	-1.2506
PSA	130.94
MR	30.5789
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.94439
PM7_Total_Energy_ev	-2681.13863
PM7_Electronic_Energy_ev	-10836.68077
PM7_Dipole_Debye	1.39082
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.451
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	179.37
PM7_COSMO_Volue_cubic_ang	171.12
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	10.451
PM7_Energy_Gap_ev	9.189
PM7_Global_Hardness_ev	4.5945
PM7_Global_Softness_ev	0.2176515398846447
PM7_Chemical_Potential_ev	-5.8565
PM7_Electronigativity_ev	5.8565
PM7_Back_Donation_Energy_ev	-1.148625
PM7_Electrophilicity_ev	3.73257070954402
OPENEYE_Name	2-oxo-3-phosphonooxy-propanoic acid
SMILES	C(=O)(C(=O)O)COP(=O)(O)O
Canonical_SMILES	OC(=O)C(=O)COP(=O)(O)O
InChI	1/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H
InChI_3D	1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)
AuxInfo	1/1/N:3,1,2,4,5,7,6,8,9,10,11/E:(5,6)(7,8,9)/F:3,1,2,4,7,5,8,9,6,10,11/E:(7,8)/rA:16nCCCOOOOOOOPHHHHH/rB:s1;s1;d1;d2;;s2;;;s3;d6s8s9s10;s3;s3;s7;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-2,3.4641,0;0,-1.7321,0;-.634,3.0981,0;-2.366,2.0981,0;-1,1.7321,0;-1.5,2.5981,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;-.634,3.5981,0;-2.366,1.5981,0;
Duplicates	ChEBI30933_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30933_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30933_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30933_t0.sdf