CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11563 (4810)

Formula C₅H₁₁O₇P

MW 214.11

InChIKey KBDKAJNTYKVSEK-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.72

logP -1.4361

PSA 126.26

MR 39.5157

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.16228

PM7_Total_Energy_ev -3008.45849

PM7_Electronic_Energy_ev -15234.90096

PM7_Dipole_Debye 4.41367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.333

PM7_LUMO_Energy_ev -0.521

PM7_COSMO_Area_square_ang 208.03

PM7_COSMO_Volue_cubic_ang 215.47

PM7_Electron_Affinity_ev 0.521

PM7_Ionization_Energy_ev 10.333

PM7_Energy_Gap_ev 9.812

PM7_Global_Hardness_ev 4.906

PM7_Global_Softness_ev 0.20383204239706482

PM7_Chemical_Potential_ev -5.427

PM7_Electronigativity_ev 5.427

PM7_Back_Donation_Energy_ev -1.2265

PM7_Electrophilicity_ev 3.001664186710151

OPENEYE_Name [(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl] dihydrogen phosphate

SMILES C1C(C(OC1OP(=O)(O)O)CO)O

Canonical_SMILES OC[C@H]1O[C@@H](C[C@@H]1O)OP(=O)(O)O

InChI 1/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/f/h8-9H

InChI_3D 1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1

AuxInfo 1/1/N:1,5,2,3,4,9,8,6,10,11,7,12,13/E:(8,9,10)/F:1,5,2,3,4,9,8,10,11,6,7,12,13/E:(8,9)/rA:24cCCCCCOOOOOOOPHHHHHHHHHHH/rB:s1;s2;s1;s3;;s3s4;s2;s5;;;s4;d6s10s11s12;s1;s1;s2;s3;s4;s5;s5;s8;s9;s10;s11;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.1899,2.4664,0;-3.7332,-.5714,0;.5008,1.5426,0;2.7127,-.3666,0;2.6908,3.3319,0;-3.2256,.7486,0;-2.4132,-1.079,0;-1.9056,.241,0;-2.8194,-.1652,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;-.5571,1.3845,0;1.7572,2.7169,0;2.6227,2.216,0;2.8664,-.8424,0;2.4413,3.7652,0;-3.7228,.8011,0;-1.916,-1.1316,0;

Duplicates ChEBI11563;ChEBI28542_s0;ChEBI48460

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11563.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11563.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11563.sdf

Formula	C₅H₁₁O₇P
MW	214.11
InChIKey	KBDKAJNTYKVSEK-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.72
logP	-1.4361
PSA	126.26
MR	39.5157
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.16228
PM7_Total_Energy_ev	-3008.45849
PM7_Electronic_Energy_ev	-15234.90096
PM7_Dipole_Debye	4.41367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.333
PM7_LUMO_Energy_ev	-0.521
PM7_COSMO_Area_square_ang	208.03
PM7_COSMO_Volue_cubic_ang	215.47
PM7_Electron_Affinity_ev	0.521
PM7_Ionization_Energy_ev	10.333
PM7_Energy_Gap_ev	9.812
PM7_Global_Hardness_ev	4.906
PM7_Global_Softness_ev	0.20383204239706482
PM7_Chemical_Potential_ev	-5.427
PM7_Electronigativity_ev	5.427
PM7_Back_Donation_Energy_ev	-1.2265
PM7_Electrophilicity_ev	3.001664186710151
OPENEYE_Name	[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl] dihydrogen phosphate
SMILES	C1C(C(OC1OP(=O)(O)O)CO)O
Canonical_SMILES	OC[C@H]1O[C@@H](C[C@@H]1O)OP(=O)(O)O
InChI	1/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/f/h8-9H
InChI_3D	1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1
AuxInfo	1/1/N:1,5,2,3,4,9,8,6,10,11,7,12,13/E:(8,9,10)/F:1,5,2,3,4,9,8,10,11,6,7,12,13/E:(8,9)/rA:24cCCCCCOOOOOOOPHHHHHHHHHHH/rB:s1;s2;s1;s3;;s3s4;s2;s5;;;s4;d6s10s11s12;s1;s1;s2;s3;s4;s5;s5;s8;s9;s10;s11;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.1899,2.4664,0;-3.7332,-.5714,0;.5008,1.5426,0;2.7127,-.3666,0;2.6908,3.3319,0;-3.2256,.7486,0;-2.4132,-1.079,0;-1.9056,.241,0;-2.8194,-.1652,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;-.5571,1.3845,0;1.7572,2.7169,0;2.6227,2.216,0;2.8664,-.8424,0;2.4413,3.7652,0;-3.7228,.8011,0;-1.916,-1.1316,0;
Duplicates	ChEBI11563;ChEBI28542_s0;ChEBI48460
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11563.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11563.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11563.sdf