CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17720 (6577)

Formula C₃H₈O₁₀P₂

MW 266.04

InChIKey XOHUEYCVLUUEJJ-ZHUMNCDFNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.83

logP -1.3418

PSA 190.44

MR 42.451

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -569.47634

PM7_Total_Energy_ev -3787.06189

PM7_Electronic_Energy_ev -19121.32189

PM7_Dipole_Debye 2.5133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.162

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 220.85

PM7_COSMO_Volue_cubic_ang 236.08

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 10.162

PM7_Energy_Gap_ev 9.285

PM7_Global_Hardness_ev 4.6425

PM7_Global_Softness_ev 0.2154011847065159

PM7_Chemical_Potential_ev -5.5195

PM7_Electronigativity_ev 5.5195

PM7_Back_Donation_Energy_ev -1.160625

PM7_Electrophilicity_ev 3.281085648896069

OPENEYE_Name (2~{R})-2,3-diphosphonooxypropanoic acid

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)/f/h4,6-7,9-10H

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:2,3,1,4,7,5,8,9,6,10,11,12,13,14,15/E:(4,5)(6,7,8)(9,10,11)/F:2,3,1,7,4,8,9,5,10,11,6,12,13,14,15/E:(6,7)(9,10)/rA:23cCCCOOOOOOOOOOPPHHHHHHHH/rB:;s1s2;d1;;;s1;;;;;s2;s3;d5s8s9s12;d6s10s11s13;s2;s2;s3;s7;s8;s9;s10;s11;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-2.5,-4.3301,0;2.0981,-2.366,0;-.5,.866,0;-2.866,-2.9641,0;-1.134,-3.9641,0;1.7321,-1,0;.7321,-2.7321,0;-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;-.25,1.299,0;-3.299,-3.2141,0;-.701,-3.7141,0;2.2321,-1,0;.2321,-2.7321,0;

Duplicates ChEBI17720;ChEBI28907_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17720.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17720.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17720.sdf

Formula	C₃H₈O₁₀P₂
MW	266.04
InChIKey	XOHUEYCVLUUEJJ-ZHUMNCDFNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.83
logP	-1.3418
PSA	190.44
MR	42.451
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-569.47634
PM7_Total_Energy_ev	-3787.06189
PM7_Electronic_Energy_ev	-19121.32189
PM7_Dipole_Debye	2.5133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.162
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	220.85
PM7_COSMO_Volue_cubic_ang	236.08
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	10.162
PM7_Energy_Gap_ev	9.285
PM7_Global_Hardness_ev	4.6425
PM7_Global_Softness_ev	0.2154011847065159
PM7_Chemical_Potential_ev	-5.5195
PM7_Electronigativity_ev	5.5195
PM7_Back_Donation_Energy_ev	-1.160625
PM7_Electrophilicity_ev	3.281085648896069
OPENEYE_Name	(2~{R})-2,3-diphosphonooxypropanoic acid
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)/f/h4,6-7,9-10H
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:2,3,1,4,7,5,8,9,6,10,11,12,13,14,15/E:(4,5)(6,7,8)(9,10,11)/F:2,3,1,7,4,8,9,5,10,11,6,12,13,14,15/E:(6,7)(9,10)/rA:23cCCCOOOOOOOOOOPPHHHHHHHH/rB:;s1s2;d1;;;s1;;;;;s2;s3;d5s8s9s12;d6s10s11s13;s2;s2;s3;s7;s8;s9;s10;s11;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-2.5,-4.3301,0;2.0981,-2.366,0;-.5,.866,0;-2.866,-2.9641,0;-1.134,-3.9641,0;1.7321,-1,0;.7321,-2.7321,0;-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;-.25,1.299,0;-3.299,-3.2141,0;-.701,-3.7141,0;2.2321,-1,0;.2321,-2.7321,0;
Duplicates	ChEBI17720;ChEBI28907_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17720.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17720.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17720.sdf