CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19324_s0 (7109)

Formula C₃H₃O₁₀P₂

MW 261

InChIKey XOHUEYCVLUUEJJ-PLXUEQHKNA-I

Entry_Date 2023-11-01

Net_Charge -5

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -5

logP -1.3418

PSA 190.44

MR 42.451

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.94588

PM7_Total_Energy_ev -3698.67156

PM7_Electronic_Energy_ev -16441.45045

PM7_Dipole_Debye 0.97173

PM7_Point_Group C1

PM7_HOMO_Energy_ev 8.111

PM7_LUMO_Energy_ev 16.697

PM7_COSMO_Area_square_ang 229.99

PM7_COSMO_Volue_cubic_ang 234.24

PM7_Electron_Affinity_ev -16.697

PM7_Ionization_Energy_ev -8.111

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev 12.404

PM7_Electronigativity_ev -12.404

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 17.91977824365246

OPENEYE_Name (2~{R})-2,3-diphosphonatooxypropanoate

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

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

InChI 1/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/p-5/fC3H3O10P2/q-5

InChI_3D 1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1

AuxInfo 1/1/N:2,3,1,4,9,5,6,10,7,8,11,12,13,14,15/E:(4,5)(6,7,8)(9,10,11)/F:m/E:m/rA:18cCCCO-O-O-O-O-OOOOOPPHHH/rB:;s1s2;s1;;;;;d1;;;s2;s3;s5s6d10s12;s7s8d11s13;s2;s2;s3;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-2.5,-4.3301,0;-2.866,-2.9641,0;2.0981,-2.366,0;.7321,-2.7321,0;1,0,0;-1.134,-3.9641,0;1.7321,-1,0;-1.5,-2.5981,0;.366,-1.366,0;-2,-3.4641,0;1.2321,-1.866,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;

Duplicates ChEBI19324_s0;ChEBI58248

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19324_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19324_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19324_s0.sdf

Formula	C₃H₃O₁₀P₂
MW	261
InChIKey	XOHUEYCVLUUEJJ-PLXUEQHKNA-I
Entry_Date	2023-11-01
Net_Charge	-5
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-5
logP	-1.3418
PSA	190.44
MR	42.451
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.94588
PM7_Total_Energy_ev	-3698.67156
PM7_Electronic_Energy_ev	-16441.45045
PM7_Dipole_Debye	0.97173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	8.111
PM7_LUMO_Energy_ev	16.697
PM7_COSMO_Area_square_ang	229.99
PM7_COSMO_Volue_cubic_ang	234.24
PM7_Electron_Affinity_ev	-16.697
PM7_Ionization_Energy_ev	-8.111
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	12.404
PM7_Electronigativity_ev	-12.404
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	17.91977824365246
OPENEYE_Name	(2~{R})-2,3-diphosphonatooxypropanoate
SMILES	C(=O)(C(COP(=O)([O-])[O-])OP(=O)([O-])[O-])[O-]
Canonical_SMILES	OC(=O)[C@H](OP(=O)(O)O)COP(=O)(O)O
InChI	1/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/p-5/fC3H3O10P2/q-5
InChI_3D	1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1
AuxInfo	1/1/N:2,3,1,4,9,5,6,10,7,8,11,12,13,14,15/E:(4,5)(6,7,8)(9,10,11)/F:m/E:m/rA:18cCCCO-O-O-O-O-OOOOOPPHHH/rB:;s1s2;s1;;;;;d1;;;s2;s3;s5s6d10s12;s7s8d11s13;s2;s2;s3;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-2.5,-4.3301,0;-2.866,-2.9641,0;2.0981,-2.366,0;.7321,-2.7321,0;1,0,0;-1.134,-3.9641,0;1.7321,-1,0;-1.5,-2.5981,0;.366,-1.366,0;-2,-3.4641,0;1.2321,-1.866,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;
Duplicates	ChEBI19324_s0;ChEBI58248
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19324_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19324_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19324_s0.sdf