CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI14216_s0 (4870)

Formula C₄H₉O₇P

MW 200.08

InChIKey TZCZUVPSFJZERP-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 -361.47109

PM7_Total_Energy_ev -2858.28856

PM7_Electronic_Energy_ev -13370.60746

PM7_Dipole_Debye 6.09373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.976

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 192.71

PM7_COSMO_Volue_cubic_ang 199.02

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 9.976

PM7_Energy_Gap_ev 9.642

PM7_Global_Hardness_ev 4.821

PM7_Global_Softness_ev 0.20742584526031943

PM7_Chemical_Potential_ev -5.155

PM7_Electronigativity_ev 5.155

PM7_Back_Donation_Energy_ev -1.20525

PM7_Electrophilicity_ev 2.75606979879693

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

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

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

InChI 1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,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/h3,5-6H,1-2H2,(H2,8,9,10)/t3-/m1/s1

AuxInfo 1/1/N:3,2,4,1,7,8,5,6,9,10,11,12/E:(8,9,10)/F:3,2,4,1,7,8,5,9,10,6,11,12/E:(8,9)/rA:21cCCCCOOOOOOOPHHHHHHHHH/rB:s1;;s1s3;d1;;s3;s4;;;s2;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,-3.4641,0;-1.5,2.5981,0;.366,1.366,0;-2.366,-2.0981,0;-.634,-3.0981,0;-1,-1.7321,0;-1.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;-1.25,3.0311,0;.799,1.116,0;-2.799,-2.3481,0;-.201,-2.8481,0;

Duplicates ChEBI14216_s0;ChEBI17063;ChEBI48262

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/ChEBI14216_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/ChEBI14216_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/ChEBI14216_s0.sdf

Formula	C₄H₉O₇P
MW	200.08
InChIKey	TZCZUVPSFJZERP-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	-361.47109
PM7_Total_Energy_ev	-2858.28856
PM7_Electronic_Energy_ev	-13370.60746
PM7_Dipole_Debye	6.09373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.976
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	192.71
PM7_COSMO_Volue_cubic_ang	199.02
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	9.976
PM7_Energy_Gap_ev	9.642
PM7_Global_Hardness_ev	4.821
PM7_Global_Softness_ev	0.20742584526031943
PM7_Chemical_Potential_ev	-5.155
PM7_Electronigativity_ev	5.155
PM7_Back_Donation_Energy_ev	-1.20525
PM7_Electrophilicity_ev	2.75606979879693
OPENEYE_Name	[(3~{R})-3,4-dihydroxy-2-oxo-butyl] dihydrogen phosphate
SMILES	C(=O)(COP(=O)(O)O)C(CO)O
Canonical_SMILES	OC[C@H](C(=O)COP(=O)(O)O)O
InChI	1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,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/h3,5-6H,1-2H2,(H2,8,9,10)/t3-/m1/s1
AuxInfo	1/1/N:3,2,4,1,7,8,5,6,9,10,11,12/E:(8,9,10)/F:3,2,4,1,7,8,5,9,10,6,11,12/E:(8,9)/rA:21cCCCCOOOOOOOPHHHHHHHHH/rB:s1;;s1s3;d1;;s3;s4;;;s2;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,-3.4641,0;-1.5,2.5981,0;.366,1.366,0;-2.366,-2.0981,0;-.634,-3.0981,0;-1,-1.7321,0;-1.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;-1.25,3.0311,0;.799,1.116,0;-2.799,-2.3481,0;-.201,-2.8481,0;
Duplicates	ChEBI14216_s0;ChEBI17063;ChEBI48262
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/ChEBI14216_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/ChEBI14216_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/ChEBI14216_s0.sdf