CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18110_t1 (6830)

Formula C₃H₂O₇P

MW 181.02

InChIKey VLYRIGFXCDBADW-QDIPPDQNNA-K

Entry_Date 2023-11-01

Net_Charge -3

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 4

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.98

logP -0.4203

PSA 134.1

MR 31.4767

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.10325

PM7_Total_Energy_ev -2636.67435

PM7_Electronic_Energy_ev -9913.48808

PM7_Dipole_Debye 3.57842

PM7_Point_Group Cs

PM7_HOMO_Energy_ev 2.89

PM7_LUMO_Energy_ev 11.617

PM7_COSMO_Area_square_ang 175.92

PM7_COSMO_Volue_cubic_ang 165.71

PM7_Electron_Affinity_ev -11.617

PM7_Ionization_Energy_ev -2.89

PM7_Energy_Gap_ev 8.727

PM7_Global_Hardness_ev 4.3635

PM7_Global_Softness_ev 0.22917382834880257

PM7_Chemical_Potential_ev 7.2535

PM7_Electronigativity_ev -7.2535

PM7_Back_Donation_Energy_ev -1.090875

PM7_Electrophilicity_ev 6.028791365876017

OPENEYE_Name (~{Z})-2-hydroxy-3-phosphonatooxy-prop-2-enoate

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

Canonical_SMILES OC(=O)/C(=C/OP(=O)(O)O)/O

InChI 1/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1,4H,(H,5,6)(H2,7,8,9)/p-3/fC3H2O7P/q-3

InChI_3D 1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1,4H,(H,5,6)(H2,7,8,9)/b2-1-

AuxInfo 1/1/N:3,1,2,7,4,8,5,6,9,10,11/E:(5,6)(7,8,9)/F:m/E:m/rA:13nCCCOO-O-OO-OOPHH/rB:s1;w1;d2;;;s1;s2;;s3;s5s6d9s10;s3;s7;/rC:;-.5,-.866,0;1,0,0;-1.5,-.866,0;3.5,.866,0;2.5,-.134,0;-.5,.866,0;0,-1.7321,0;2.5,1.866,0;1.5,.866,0;2.5,.866,0;1.25,-.433,0;-.25,1.299,0;

Duplicates ChEBI18110_t1;ChEBI30933_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18110_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18110_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18110_t1.sdf

Formula	C₃H₂O₇P
MW	181.02
InChIKey	VLYRIGFXCDBADW-QDIPPDQNNA-K
Entry_Date	2023-11-01
Net_Charge	-3
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	4
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.98
logP	-0.4203
PSA	134.1
MR	31.4767
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.10325
PM7_Total_Energy_ev	-2636.67435
PM7_Electronic_Energy_ev	-9913.48808
PM7_Dipole_Debye	3.57842
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	2.89
PM7_LUMO_Energy_ev	11.617
PM7_COSMO_Area_square_ang	175.92
PM7_COSMO_Volue_cubic_ang	165.71
PM7_Electron_Affinity_ev	-11.617
PM7_Ionization_Energy_ev	-2.89
PM7_Energy_Gap_ev	8.727
PM7_Global_Hardness_ev	4.3635
PM7_Global_Softness_ev	0.22917382834880257
PM7_Chemical_Potential_ev	7.2535
PM7_Electronigativity_ev	-7.2535
PM7_Back_Donation_Energy_ev	-1.090875
PM7_Electrophilicity_ev	6.028791365876017
OPENEYE_Name	(~{Z})-2-hydroxy-3-phosphonatooxy-prop-2-enoate
SMILES	C(=COP(=O)([O-])[O-])(C(=O)[O-])O
Canonical_SMILES	OC(=O)/C(=C/OP(=O)(O)O)/O
InChI	1/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1,4H,(H,5,6)(H2,7,8,9)/p-3/fC3H2O7P/q-3
InChI_3D	1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1,4H,(H,5,6)(H2,7,8,9)/b2-1-
AuxInfo	1/1/N:3,1,2,7,4,8,5,6,9,10,11/E:(5,6)(7,8,9)/F:m/E:m/rA:13nCCCOO-O-OO-OOPHH/rB:s1;w1;d2;;;s1;s2;;s3;s5s6d9s10;s3;s7;/rC:;-.5,-.866,0;1,0,0;-1.5,-.866,0;3.5,.866,0;2.5,-.134,0;-.5,.866,0;0,-1.7321,0;2.5,1.866,0;1.5,.866,0;2.5,.866,0;1.25,-.433,0;-.25,1.299,0;
Duplicates	ChEBI18110_t1;ChEBI30933_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18110_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18110_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18110_t1.sdf