CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27951_t1 (7936)

Formula C₄H₄O₈P

MW 211.04

InChIKey CZNXVWXDBCHZIB-HXGCDNQLNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.84

logP -0.4921

PSA 154.33

MR 37.8555

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.62698

PM7_Total_Energy_ev -3082.22452

PM7_Electronic_Energy_ev -13540.78212

PM7_Dipole_Debye 3.96999

PM7_Point_Group C1

PM7_HOMO_Energy_ev 2.119

PM7_LUMO_Energy_ev 11.325

PM7_COSMO_Area_square_ang 193.14

PM7_COSMO_Volue_cubic_ang 191.99

PM7_Electron_Affinity_ev -11.325

PM7_Ionization_Energy_ev -2.119

PM7_Energy_Gap_ev 9.206

PM7_Global_Hardness_ev 4.603

PM7_Global_Softness_ev 0.21724961981316532

PM7_Chemical_Potential_ev 6.722

PM7_Electronigativity_ev -6.722

PM7_Back_Donation_Energy_ev -1.15075

PM7_Electrophilicity_ev 4.9082428850749515

OPENEYE_Name (~{Z})-2,3-dihydroxy-4-phosphonatooxy-but-2-enoate

SMILES C(=C(COP(=O)([O-])[O-])O)(C(=O)[O-])O

Canonical_SMILES O/C(=C(/C(=O)O)O)/COP(=O)(O)O

InChI 1/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/fC4H4O8P/q-3

InChI_3D 1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h5-6H,1H2,(H,7,8)(H2,9,10,11)/b3-2-

AuxInfo 1/1/N:3,4,1,2,9,5,6,8,7,10,11,12,13/E:(7,8)(9,10,11)/F:m/E:m/rA:17nCCCCOOOO-OO-O-OPHHHH/rB:s1;;w1s3;s1;d2;;s2;s4;;;s3;d7s10s11s12;s3;s3;s5;s9;/rC:;-.5,-.866,0;1.5,.866,0;1,0,0;-.5,.866,0;-1.5,-.866,0;3,3.4641,0;0,-1.7321,0;1.5,-.866,0;3.366,2.0981,0;1.634,3.0981,0;2,1.7321,0;2.5,2.5981,0;1.067,1.116,0;1.933,.616,0;-.25,1.299,0;1.25,-1.299,0;

Duplicates ChEBI27951_t1;ChEBI58538_t1;ChEBI63322_t1;ChEBI136592_t1;ChEBI136593_t1;ChEBI137455_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27951_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27951_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27951_t1.sdf

Formula	C₄H₄O₈P
MW	211.04
InChIKey	CZNXVWXDBCHZIB-HXGCDNQLNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.84
logP	-0.4921
PSA	154.33
MR	37.8555
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.62698
PM7_Total_Energy_ev	-3082.22452
PM7_Electronic_Energy_ev	-13540.78212
PM7_Dipole_Debye	3.96999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	2.119
PM7_LUMO_Energy_ev	11.325
PM7_COSMO_Area_square_ang	193.14
PM7_COSMO_Volue_cubic_ang	191.99
PM7_Electron_Affinity_ev	-11.325
PM7_Ionization_Energy_ev	-2.119
PM7_Energy_Gap_ev	9.206
PM7_Global_Hardness_ev	4.603
PM7_Global_Softness_ev	0.21724961981316532
PM7_Chemical_Potential_ev	6.722
PM7_Electronigativity_ev	-6.722
PM7_Back_Donation_Energy_ev	-1.15075
PM7_Electrophilicity_ev	4.9082428850749515
OPENEYE_Name	(~{Z})-2,3-dihydroxy-4-phosphonatooxy-but-2-enoate
SMILES	C(=C(COP(=O)([O-])[O-])O)(C(=O)[O-])O
Canonical_SMILES	O/C(=C(/C(=O)O)O)/COP(=O)(O)O
InChI	1/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/fC4H4O8P/q-3
InChI_3D	1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h5-6H,1H2,(H,7,8)(H2,9,10,11)/b3-2-
AuxInfo	1/1/N:3,4,1,2,9,5,6,8,7,10,11,12,13/E:(7,8)(9,10,11)/F:m/E:m/rA:17nCCCCOOOO-OO-O-OPHHHH/rB:s1;;w1s3;s1;d2;;s2;s4;;;s3;d7s10s11s12;s3;s3;s5;s9;/rC:;-.5,-.866,0;1.5,.866,0;1,0,0;-.5,.866,0;-1.5,-.866,0;3,3.4641,0;0,-1.7321,0;1.5,-.866,0;3.366,2.0981,0;1.634,3.0981,0;2,1.7321,0;2.5,2.5981,0;1.067,1.116,0;1.933,.616,0;-.25,1.299,0;1.25,-1.299,0;
Duplicates	ChEBI27951_t1;ChEBI58538_t1;ChEBI63322_t1;ChEBI136592_t1;ChEBI136593_t1;ChEBI137455_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27951_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27951_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27951_t1.sdf