CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28699_s0 (8351)

Formula C₃H₆O₉P₂

MW 248.02

InChIKey PZJOIILIPTVGFU-DEJYJKLYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.64

logP -0.2962

PSA 159.21

MR 39.0984

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -491.04795

PM7_Total_Energy_ev -3463.69524

PM7_Electronic_Energy_ev -16469.97046

PM7_Dipole_Debye 2.04163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.884

PM7_LUMO_Energy_ev -1.697

PM7_COSMO_Area_square_ang 204.48

PM7_COSMO_Volue_cubic_ang 212.08

PM7_Electron_Affinity_ev 1.697

PM7_Ionization_Energy_ev 9.884

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -5.7905

PM7_Electronigativity_ev 5.7905

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 4.095503878099426

OPENEYE_Name (2~{R},4~{S},6~{R})-2,4-dihydroxy-2,4-dioxo-1,3,5,2$l^{5},4$l^{5}-trioxadiphosphepane-6-carboxylic acid

SMILES C(=O)(C1COP(=O)(OP(=O)(O1)O)O)O

Canonical_SMILES OC(=O)[C@H]1CO[P@](=O)(O[P@](=O)(O1)O)O

InChI 1/C3H6O9P2/c4-3(5)2-1-10-13(6,7)12-14(8,9)11-2/h2H,1H2,(H,4,5)(H,6,7)(H,8,9)/f/h4,6,8H

InChI_3D 1S/C3H6O9P2/c4-3(5)2-1-10-13(6,7)12-14(8,9)11-2/h2H,1H2,(H,4,5)(H,6,7)(H,8,9)/t2-/m1/s1

AuxInfo 1/1/N:2,3,1,4,10,5,11,6,12,7,8,9,13,14/E:(4,5)(6,7)(8,9)/F:2,3,1,10,4,11,5,12,6,7,8,9,13,14/rA:20cCCCOOOOOOOOOPPHHHHHH/rB:;s1s2;d1;;;s2;s3;;s1;;;d5s7s9s11;d6s8s9s12;s2;s2;s3;s10;s11;s12;/rC:1.9028,-.4534,0;;.9028,-.446,0;2.3964,-1.3231,0;-1.7729,-2.1765,0;1.38,-2.6453,0;-.9067,-.4218,0;1.1201,-1.4252,0;-.5218,-2.194,0;2.4091,.409,0;-2.0378,-.9577,0;.2525,-3.174,0;-1.1415,-1.4011,0;.484,-2.2012,0;-.3069,.3947,0;.3161,.3874,0;1.0183,.0405,0;2.9091,.4053,0;-2.4539,-1.235,0;.6158,-3.5175,0;

Duplicates ChEBI28699_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28699_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28699_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28699_s0.sdf

Formula	C₃H₆O₉P₂
MW	248.02
InChIKey	PZJOIILIPTVGFU-DEJYJKLYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.64
logP	-0.2962
PSA	159.21
MR	39.0984
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-491.04795
PM7_Total_Energy_ev	-3463.69524
PM7_Electronic_Energy_ev	-16469.97046
PM7_Dipole_Debye	2.04163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.884
PM7_LUMO_Energy_ev	-1.697
PM7_COSMO_Area_square_ang	204.48
PM7_COSMO_Volue_cubic_ang	212.08
PM7_Electron_Affinity_ev	1.697
PM7_Ionization_Energy_ev	9.884
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-5.7905
PM7_Electronigativity_ev	5.7905
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	4.095503878099426
OPENEYE_Name	(2~{R},4~{S},6~{R})-2,4-dihydroxy-2,4-dioxo-1,3,5,2$l^{5},4$l^{5}-trioxadiphosphepane-6-carboxylic acid
SMILES	C(=O)(C1COP(=O)(OP(=O)(O1)O)O)O
Canonical_SMILES	OC(=O)[C@H]1CO[P@](=O)(O[P@](=O)(O1)O)O
InChI	1/C3H6O9P2/c4-3(5)2-1-10-13(6,7)12-14(8,9)11-2/h2H,1H2,(H,4,5)(H,6,7)(H,8,9)/f/h4,6,8H
InChI_3D	1S/C3H6O9P2/c4-3(5)2-1-10-13(6,7)12-14(8,9)11-2/h2H,1H2,(H,4,5)(H,6,7)(H,8,9)/t2-/m1/s1
AuxInfo	1/1/N:2,3,1,4,10,5,11,6,12,7,8,9,13,14/E:(4,5)(6,7)(8,9)/F:2,3,1,10,4,11,5,12,6,7,8,9,13,14/rA:20cCCCOOOOOOOOOPPHHHHHH/rB:;s1s2;d1;;;s2;s3;;s1;;;d5s7s9s11;d6s8s9s12;s2;s2;s3;s10;s11;s12;/rC:1.9028,-.4534,0;;.9028,-.446,0;2.3964,-1.3231,0;-1.7729,-2.1765,0;1.38,-2.6453,0;-.9067,-.4218,0;1.1201,-1.4252,0;-.5218,-2.194,0;2.4091,.409,0;-2.0378,-.9577,0;.2525,-3.174,0;-1.1415,-1.4011,0;.484,-2.2012,0;-.3069,.3947,0;.3161,.3874,0;1.0183,.0405,0;2.9091,.4053,0;-2.4539,-1.235,0;.6158,-3.5175,0;
Duplicates	ChEBI28699_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28699_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28699_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28699_s0.sdf