CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4116_t0 (1657)

Formula C₄H₉O₇P

MW 200.08

InChIKey WUVPHPUDYOVMOE-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 1

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 -2.64

logP -1.982

PSA 134.1

MR 35.9377

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -365.6085

PM7_Total_Energy_ev -2858.39813

PM7_Electronic_Energy_ev -13396.18642

PM7_Dipole_Debye 2.62592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.213

PM7_LUMO_Energy_ev -0.447

PM7_COSMO_Area_square_ang 192.68

PM7_COSMO_Volue_cubic_ang 195.57

PM7_Electron_Affinity_ev 0.447

PM7_Ionization_Energy_ev 10.213

PM7_Energy_Gap_ev 9.766

PM7_Global_Hardness_ev 4.883

PM7_Global_Softness_ev 0.2047921359819783

PM7_Chemical_Potential_ev -5.33

PM7_Electronigativity_ev 5.33

PM7_Back_Donation_Energy_ev -1.22075

PM7_Electrophilicity_ev 2.9089596559492117

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

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

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

InChI 1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/f/h8-9H

InChI_3D 1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/t4-/m1/s1

AuxInfo 1/1/N:2,3,1,4,7,5,8,6,9,10,11,12/E:(8,9,10)/F:2,3,1,4,7,5,8,9,10,6,11,12/E:(8,9)/rA:21cCCCCOOOOOOOPHHHHHHHHH/rB:s1;;s1s3;d1;;s2;s4;;;s3;d6s9s10s11;s2;s2;s3;s3;s4;s7;s8;s9;s10;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;-2.5,4.3301,0;-1,-1.7321,0;.366,1.366,0;-2.866,2.9641,0;-1.134,3.9641,0;-1.5,2.5981,0;-2,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;-.75,-2.1651,0;.799,1.116,0;-3.299,3.2141,0;-.701,3.7141,0;

Duplicates ChEBI4116_t0;ChEBI91134_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4116_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4116_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4116_t0.sdf

Formula	C₄H₉O₇P
MW	200.08
InChIKey	WUVPHPUDYOVMOE-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	1
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	-2.64
logP	-1.982
PSA	134.1
MR	35.9377
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-365.6085
PM7_Total_Energy_ev	-2858.39813
PM7_Electronic_Energy_ev	-13396.18642
PM7_Dipole_Debye	2.62592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.213
PM7_LUMO_Energy_ev	-0.447
PM7_COSMO_Area_square_ang	192.68
PM7_COSMO_Volue_cubic_ang	195.57
PM7_Electron_Affinity_ev	0.447
PM7_Ionization_Energy_ev	10.213
PM7_Energy_Gap_ev	9.766
PM7_Global_Hardness_ev	4.883
PM7_Global_Softness_ev	0.2047921359819783
PM7_Chemical_Potential_ev	-5.33
PM7_Electronigativity_ev	5.33
PM7_Back_Donation_Energy_ev	-1.22075
PM7_Electrophilicity_ev	2.9089596559492117
OPENEYE_Name	[(2~{R})-2,4-dihydroxy-3-oxo-butyl] dihydrogen phosphate
SMILES	C(=O)(CO)C(COP(=O)(O)O)O
Canonical_SMILES	OCC(=O)[C@@H](COP(=O)(O)O)O
InChI	1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/f/h8-9H
InChI_3D	1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/t4-/m1/s1
AuxInfo	1/1/N:2,3,1,4,7,5,8,6,9,10,11,12/E:(8,9,10)/F:2,3,1,4,7,5,8,9,10,6,11,12/E:(8,9)/rA:21cCCCCOOOOOOOPHHHHHHHHH/rB:s1;;s1s3;d1;;s2;s4;;;s3;d6s9s10s11;s2;s2;s3;s3;s4;s7;s8;s9;s10;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;-2.5,4.3301,0;-1,-1.7321,0;.366,1.366,0;-2.866,2.9641,0;-1.134,3.9641,0;-1.5,2.5981,0;-2,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;-.75,-2.1651,0;.799,1.116,0;-3.299,3.2141,0;-.701,3.7141,0;
Duplicates	ChEBI4116_t0;ChEBI91134_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4116_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4116_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4116_t0.sdf