CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29205_s0 (8609)

Formula H₄O₅P₂

MW 145.98

InChIKey XQRLCLUYWUNEEH-VMHSEWHDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP -0.233

PSA 130.77

MR 23.5256

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.65809

PM7_Total_Energy_ev -1885.96152

PM7_Electronic_Energy_ev -5679.70331

PM7_Dipole_Debye 2.2117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.125

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 137.71

PM7_COSMO_Volue_cubic_ang 125.76

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 10.125

PM7_Energy_Gap_ev 8.925

PM7_Global_Hardness_ev 4.4625

PM7_Global_Softness_ev 0.22408963585434175

PM7_Chemical_Potential_ev -5.6625

PM7_Electronigativity_ev 5.6625

PM7_Back_Donation_Energy_ev -1.115625

PM7_Electrophilicity_ev 3.592594537815126

OPENEYE_Name hydroxyphosphonoyloxyphosphinic acid

SMILES O=P(O)OP(=O)O

Canonical_SMILES O[P@@H](=O)O[P@@H](=O)O

InChI 1/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/f/h1,3H

InChI_3D 1S/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)

AuxInfo 1/1/N:1,3,2,4,5,6,7/E:(1,2,3,4)(6,7)/gE:(1,2)/F:3,1,4,2,5,6,7/E:(1,3)(2,4)(6,7)/CRV:6.5,7.5/rA:11cOOOOOPPHHHH/rB:;;;;d1s3s5;d2s4s5;s3;s4;s6;s7;/rC:;2,-2,0;1,1,0;1,-3,0;1,-1,0;1,0,0;1,-2,0;.567,1.25,0;1.433,-3.25,0;1.5,0,0;.5,-2,0;

Duplicates ChEBI29205_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29205_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29205_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29205_s0.sdf

Formula	H₄O₅P₂
MW	145.98
InChIKey	XQRLCLUYWUNEEH-VMHSEWHDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	-0.233
PSA	130.77
MR	23.5256
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.65809
PM7_Total_Energy_ev	-1885.96152
PM7_Electronic_Energy_ev	-5679.70331
PM7_Dipole_Debye	2.2117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.125
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	137.71
PM7_COSMO_Volue_cubic_ang	125.76
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	10.125
PM7_Energy_Gap_ev	8.925
PM7_Global_Hardness_ev	4.4625
PM7_Global_Softness_ev	0.22408963585434175
PM7_Chemical_Potential_ev	-5.6625
PM7_Electronigativity_ev	5.6625
PM7_Back_Donation_Energy_ev	-1.115625
PM7_Electrophilicity_ev	3.592594537815126
OPENEYE_Name	hydroxyphosphonoyloxyphosphinic acid
SMILES	O=P(O)OP(=O)O
Canonical_SMILES	O[P@@H](=O)O[P@@H](=O)O
InChI	1/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/f/h1,3H
InChI_3D	1S/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)
AuxInfo	1/1/N:1,3,2,4,5,6,7/E:(1,2,3,4)(6,7)/gE:(1,2)/F:3,1,4,2,5,6,7/E:(1,3)(2,4)(6,7)/CRV:6.5,7.5/rA:11cOOOOOPPHHHH/rB:;;;;d1s3s5;d2s4s5;s3;s4;s6;s7;/rC:;2,-2,0;1,1,0;1,-3,0;1,-1,0;1,0,0;1,-2,0;.567,1.25,0;1.433,-3.25,0;1.5,0,0;.5,-2,0;
Duplicates	ChEBI29205_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29205_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29205_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29205_s0.sdf