CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27951_t0 (7935)

Formula C₄H₇O₈P

MW 214.07

InChIKey MZJFVXDTNBHTKZ-LTOSFFJONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.46

logP -1.8897

PSA 151.17

MR 36.5477

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -399.41135

PM7_Total_Energy_ev -3126.80338

PM7_Electronic_Energy_ev -14960.82431

PM7_Dipole_Debye 2.66977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.434

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 193.03

PM7_COSMO_Volue_cubic_ang 203.8

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 10.434

PM7_Energy_Gap_ev 9.364

PM7_Global_Hardness_ev 4.682

PM7_Global_Softness_ev 0.21358393848782573

PM7_Chemical_Potential_ev -5.752

PM7_Electronigativity_ev 5.752

PM7_Back_Donation_Energy_ev -1.1705

PM7_Electrophilicity_ev 3.533266125587356

OPENEYE_Name (3~{R})-3-hydroxy-2-oxo-4-phosphonooxy-butanoic acid

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

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

InChI 1/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/f/h7,9-10H

InChI_3D 1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/t2-/m1/s1

AuxInfo 1/1/N:3,4,1,2,9,5,6,8,7,10,11,12,13/E:(7,8)(9,10,11)/F:3,4,1,2,9,5,8,6,10,11,7,12,13/E:(9,10)/rA:20cCCCCOOOOOOOOPHHHHHHH/rB:s1;;s1s3;d1;d2;;s2;s4;;;s3;d7s10s11s12;s3;s3;s4;s8;s9;s10;s11;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-2.5,4.3301,0;0,-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;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;-.25,-2.1651,0;.799,1.116,0;-3.299,3.2141,0;-.701,3.7141,0;

Duplicates ChEBI27951_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27951_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27951_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27951_t0.sdf

Formula	C₄H₇O₈P
MW	214.07
InChIKey	MZJFVXDTNBHTKZ-LTOSFFJONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.46
logP	-1.8897
PSA	151.17
MR	36.5477
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-399.41135
PM7_Total_Energy_ev	-3126.80338
PM7_Electronic_Energy_ev	-14960.82431
PM7_Dipole_Debye	2.66977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.434
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	193.03
PM7_COSMO_Volue_cubic_ang	203.8
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	10.434
PM7_Energy_Gap_ev	9.364
PM7_Global_Hardness_ev	4.682
PM7_Global_Softness_ev	0.21358393848782573
PM7_Chemical_Potential_ev	-5.752
PM7_Electronigativity_ev	5.752
PM7_Back_Donation_Energy_ev	-1.1705
PM7_Electrophilicity_ev	3.533266125587356
OPENEYE_Name	(3~{R})-3-hydroxy-2-oxo-4-phosphonooxy-butanoic acid
SMILES	C(=O)(C(=O)O)C(COP(=O)(O)O)O
Canonical_SMILES	O[C@@H](C(=O)C(=O)O)COP(=O)(O)O
InChI	1/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/f/h7,9-10H
InChI_3D	1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/t2-/m1/s1
AuxInfo	1/1/N:3,4,1,2,9,5,6,8,7,10,11,12,13/E:(7,8)(9,10,11)/F:3,4,1,2,9,5,8,6,10,11,7,12,13/E:(9,10)/rA:20cCCCCOOOOOOOOPHHHHHHH/rB:s1;;s1s3;d1;d2;;s2;s4;;;s3;d7s10s11s12;s3;s3;s4;s8;s9;s10;s11;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-2.5,4.3301,0;0,-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;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;-.25,-2.1651,0;.799,1.116,0;-3.299,3.2141,0;-.701,3.7141,0;
Duplicates	ChEBI27951_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27951_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27951_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27951_t0.sdf