CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17969 (6748)

Formula C₇H₁₆O₁₃P₂

MW 370.14

InChIKey OKHXOUGRECCASI-VLIVXWSWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -4.22

logP -3.7823

PSA 251.13

MR 64.7544

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -697.91203

PM7_Total_Energy_ev -5272.15752

PM7_Electronic_Energy_ev -32879.4949

PM7_Dipole_Debye 1.79695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.234

PM7_LUMO_Energy_ev -0.623

PM7_COSMO_Area_square_ang 323.85

PM7_COSMO_Volue_cubic_ang 358.89

PM7_Electron_Affinity_ev 0.623

PM7_Ionization_Energy_ev 10.234

PM7_Energy_Gap_ev 9.611

PM7_Global_Hardness_ev 4.8055

PM7_Global_Softness_ev 0.2080948912704193

PM7_Chemical_Potential_ev -5.4285

PM7_Electronigativity_ev 5.4285

PM7_Back_Donation_Energy_ev -1.201375

PM7_Electrophilicity_ev 3.0661338310269484

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{S})-2,3,4,5-tetrahydroxy-6-oxo-7-phosphonooxy-heptyl] dihydrogen phosphate

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

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

InChI 1/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/f/h13-14,16-17H

InChI_3D 1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1

AuxInfo 1/1/N:3,2,5,1,7,4,6,12,8,14,11,13,10,17,18,9,15,16,20,19,22,21/E:(13,14,15)(16,17,18)/F:3,2,5,1,7,4,6,12,8,14,11,13,17,18,10,15,16,9,20,19,22,21/E:(13,14)(16,17)/rA:38cCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5s6;d1;;;s4;s5;s6;s7;;;;;s2;s3;d9s15s16s19;d10s17s18s20;s2;s2;s3;s3;s4;s5;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;-.5,-.866,0;-2.5,4.3301,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-2,-3.4641,0;-4,6.9282,0;.366,1.366,0;-2.866,2.9641,0;-1.866,1.2321,0;-.634,3.0981,0;-2.366,-2.0981,0;-.634,-3.0981,0;-4.366,5.5622,0;-2.634,6.5622,0;-1,-1.7321,0;-3,5.1962,0;-1.5,-2.5981,0;-3.5,6.0622,0;-.067,-1.116,0;-.933,-.616,0;-2.067,4.5801,0;-2.933,4.0801,0;-.933,.616,0;-1.567,3.7141,0;-.567,1.9821,0;-1.933,2.3481,0;.799,1.116,0;-3.299,3.2141,0;-1.866,.7321,0;-.634,3.5981,0;-2.799,-2.3481,0;-.201,-2.8481,0;-4.799,5.8122,0;-2.201,6.3122,0;

Duplicates ChEBI17969

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17969.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17969.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17969.sdf

Formula	C₇H₁₆O₁₃P₂
MW	370.14
InChIKey	OKHXOUGRECCASI-VLIVXWSWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-4.22
logP	-3.7823
PSA	251.13
MR	64.7544
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-697.91203
PM7_Total_Energy_ev	-5272.15752
PM7_Electronic_Energy_ev	-32879.4949
PM7_Dipole_Debye	1.79695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.234
PM7_LUMO_Energy_ev	-0.623
PM7_COSMO_Area_square_ang	323.85
PM7_COSMO_Volue_cubic_ang	358.89
PM7_Electron_Affinity_ev	0.623
PM7_Ionization_Energy_ev	10.234
PM7_Energy_Gap_ev	9.611
PM7_Global_Hardness_ev	4.8055
PM7_Global_Softness_ev	0.2080948912704193
PM7_Chemical_Potential_ev	-5.4285
PM7_Electronigativity_ev	5.4285
PM7_Back_Donation_Energy_ev	-1.201375
PM7_Electrophilicity_ev	3.0661338310269484
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{S})-2,3,4,5-tetrahydroxy-6-oxo-7-phosphonooxy-heptyl] dihydrogen phosphate
SMILES	C(=O)(COP(=O)(O)O)C(C(C(C(COP(=O)(O)O)O)O)O)O
Canonical_SMILES	O[C@@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)[C@@H](COP(=O)(O)O)O
InChI	1/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/f/h13-14,16-17H
InChI_3D	1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
AuxInfo	1/1/N:3,2,5,1,7,4,6,12,8,14,11,13,10,17,18,9,15,16,20,19,22,21/E:(13,14,15)(16,17,18)/F:3,2,5,1,7,4,6,12,8,14,11,13,17,18,10,15,16,9,20,19,22,21/E:(13,14)(16,17)/rA:38cCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5s6;d1;;;s4;s5;s6;s7;;;;;s2;s3;d9s15s16s19;d10s17s18s20;s2;s2;s3;s3;s4;s5;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;-.5,-.866,0;-2.5,4.3301,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-2,-3.4641,0;-4,6.9282,0;.366,1.366,0;-2.866,2.9641,0;-1.866,1.2321,0;-.634,3.0981,0;-2.366,-2.0981,0;-.634,-3.0981,0;-4.366,5.5622,0;-2.634,6.5622,0;-1,-1.7321,0;-3,5.1962,0;-1.5,-2.5981,0;-3.5,6.0622,0;-.067,-1.116,0;-.933,-.616,0;-2.067,4.5801,0;-2.933,4.0801,0;-.933,.616,0;-1.567,3.7141,0;-.567,1.9821,0;-1.933,2.3481,0;.799,1.116,0;-3.299,3.2141,0;-1.866,.7321,0;-.634,3.5981,0;-2.799,-2.3481,0;-.201,-2.8481,0;-4.799,5.8122,0;-2.201,6.3122,0;
Duplicates	ChEBI17969
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17969.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17969.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17969.sdf