CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28662_s0 (8331)

Formula C₅H₁₄O₁₁P₂

MW 312.11

InChIKey DUQMUVMFEODVAE-OXWFUWDKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -2.11

logP -2.7123

PSA 213.83

MR 53.7786

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -597.04096

PM7_Total_Energy_ev -4407.95766

PM7_Electronic_Energy_ev -25796.45864

PM7_Dipole_Debye 4.79927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.764

PM7_LUMO_Energy_ev -1.58

PM7_COSMO_Area_square_ang 265.44

PM7_COSMO_Volue_cubic_ang 299.93

PM7_Electron_Affinity_ev 1.58

PM7_Ionization_Energy_ev 9.764

PM7_Energy_Gap_ev 8.184

PM7_Global_Hardness_ev 4.092

PM7_Global_Softness_ev 0.24437927663734116

PM7_Chemical_Potential_ev -5.672

PM7_Electronigativity_ev 5.672

PM7_Back_Donation_Energy_ev -1.023

PM7_Electrophilicity_ev 3.9310342130987292

OPENEYE_Name phosphono [(2~{R},3~{S},4~{S})-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate

SMILES C(C(C(C(COP(=O)(O)OP(=O)(O)O)O)O)O)O

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

InChI 1/C5H14O11P2/c6-1-3(7)5(9)4(8)2-15-18(13,14)16-17(10,11)12/h3-9H,1-2H2,(H,13,14)(H2,10,11,12)/f/h10-11,13H

InChI_3D 1S/C5H14O11P2/c6-1-3(7)5(9)4(8)2-15-18(13,14)16-17(10,11)12/h3-9H,1-2H2,(H,13,14)(H2,10,11,12)/t3-,4+,5-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,10,11,6,12,13,7,14,15,16,17,18/E:(10,11,12)(13,14)/F:1,2,3,4,5,8,9,10,11,12,13,6,14,7,15,16,17,18/E:(10,11)/rA:32cCCCCCOOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;;;s1;s3;s4;s5;;;;s2;;d6s12s13s16;d7s14s15s16;s1;s1;s2;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;/rC:;4,0,0;1,0,0;3,0,0;2,0,0;6,3,0;6,-1,0;-1,0,0;1,1,0;3,1,0;2,-1,0;5,2,0;7,2,0;7,0,0;5,0,0;6,1,0;6,2,0;6,0,0;0,-.5,0;0,.5,0;4,-.5,0;4,.5,0;1,-.5,0;3,-.5,0;2,.5,0;-1.25,-.433,0;.567,1.25,0;3.433,1.25,0;1.567,-1.25,0;4.75,2.433,0;7.25,1.567,0;7.25,-.433,0;

Duplicates ChEBI28662_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28662_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28662_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28662_s0.sdf

Formula	C₅H₁₄O₁₁P₂
MW	312.11
InChIKey	DUQMUVMFEODVAE-OXWFUWDKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-2.11
logP	-2.7123
PSA	213.83
MR	53.7786
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-597.04096
PM7_Total_Energy_ev	-4407.95766
PM7_Electronic_Energy_ev	-25796.45864
PM7_Dipole_Debye	4.79927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.764
PM7_LUMO_Energy_ev	-1.58
PM7_COSMO_Area_square_ang	265.44
PM7_COSMO_Volue_cubic_ang	299.93
PM7_Electron_Affinity_ev	1.58
PM7_Ionization_Energy_ev	9.764
PM7_Energy_Gap_ev	8.184
PM7_Global_Hardness_ev	4.092
PM7_Global_Softness_ev	0.24437927663734116
PM7_Chemical_Potential_ev	-5.672
PM7_Electronigativity_ev	5.672
PM7_Back_Donation_Energy_ev	-1.023
PM7_Electrophilicity_ev	3.9310342130987292
OPENEYE_Name	phosphono [(2~{R},3~{S},4~{S})-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate
SMILES	C(C(C(C(COP(=O)(O)OP(=O)(O)O)O)O)O)O
Canonical_SMILES	OC[C@@H]([C@@H]([C@@H](CO[P@](=O)(OP(=O)(O)O)O)O)O)O
InChI	1/C5H14O11P2/c6-1-3(7)5(9)4(8)2-15-18(13,14)16-17(10,11)12/h3-9H,1-2H2,(H,13,14)(H2,10,11,12)/f/h10-11,13H
InChI_3D	1S/C5H14O11P2/c6-1-3(7)5(9)4(8)2-15-18(13,14)16-17(10,11)12/h3-9H,1-2H2,(H,13,14)(H2,10,11,12)/t3-,4+,5-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,10,11,6,12,13,7,14,15,16,17,18/E:(10,11,12)(13,14)/F:1,2,3,4,5,8,9,10,11,12,13,6,14,7,15,16,17,18/E:(10,11)/rA:32cCCCCCOOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;;;s1;s3;s4;s5;;;;s2;;d6s12s13s16;d7s14s15s16;s1;s1;s2;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;/rC:;4,0,0;1,0,0;3,0,0;2,0,0;6,3,0;6,-1,0;-1,0,0;1,1,0;3,1,0;2,-1,0;5,2,0;7,2,0;7,0,0;5,0,0;6,1,0;6,2,0;6,0,0;0,-.5,0;0,.5,0;4,-.5,0;4,.5,0;1,-.5,0;3,-.5,0;2,.5,0;-1.25,-.433,0;.567,1.25,0;3.433,1.25,0;1.567,-1.25,0;4.75,2.433,0;7.25,1.567,0;7.25,-.433,0;
Duplicates	ChEBI28662_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28662_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28662_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28662_s0.sdf