CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16905 (5991)

Formula C₆H₁₄O₁₂P₂

MW 340.12

InChIKey XPYBSIWDXQFNMH-FBJGXTGVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.92

logP -3.1432

PSA 230.9

MR 58.7856

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -652.53014

PM7_Total_Energy_ev -4826.97747

PM7_Electronic_Energy_ev -27997.46588

PM7_Dipole_Debye 1.97933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.171

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 300.02

PM7_COSMO_Volue_cubic_ang 319.78

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 10.171

PM7_Energy_Gap_ev 9.546

PM7_Global_Hardness_ev 4.773

PM7_Global_Softness_ev 0.20951183741881416

PM7_Chemical_Potential_ev -5.398

PM7_Electronigativity_ev 5.398

PM7_Back_Donation_Energy_ev -1.19325

PM7_Electrophilicity_ev 3.0524202807458622

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

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

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

InChI 1/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/f/h11-12,14-15H

InChI_3D 1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1

AuxInfo 1/1/N:3,2,5,1,6,4,11,7,12,10,9,15,16,8,13,14,18,17,20,19/E:(11,12,13)(14,15,16)/F:3,2,5,1,6,4,11,7,12,10,15,16,9,13,14,8,18,17,20,19/E:(11,12)(14,15)/rA:34cCCCCCCOOOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4s5;d1;;;s4;s5;s6;;;;;s2;s3;d8s13s14s17;d9s15s16s18;s2;s2;s3;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-2,-3.4641,0;-3.5,6.0622,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-2.366,-2.0981,0;-.634,-3.0981,0;-2.134,5.6962,0;-3.866,4.6962,0;-1,-1.7321,0;-2.5,4.3301,0;-1.5,-2.5981,0;-3,5.1962,0;-.067,-1.116,0;-.933,-.616,0;-2.433,3.2141,0;-1.567,3.7141,0;-.933,.616,0;-1.933,2.3481,0;-.567,1.9821,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;-2.799,-2.3481,0;-.201,-2.8481,0;-2.134,6.1962,0;-3.866,4.1962,0;

Duplicates ChEBI16905;ChEBI39731;ChEBI49093;ChEBI180916_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16905.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16905.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16905.sdf

Formula	C₆H₁₄O₁₂P₂
MW	340.12
InChIKey	XPYBSIWDXQFNMH-FBJGXTGVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.92
logP	-3.1432
PSA	230.9
MR	58.7856
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-652.53014
PM7_Total_Energy_ev	-4826.97747
PM7_Electronic_Energy_ev	-27997.46588
PM7_Dipole_Debye	1.97933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.171
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	300.02
PM7_COSMO_Volue_cubic_ang	319.78
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	10.171
PM7_Energy_Gap_ev	9.546
PM7_Global_Hardness_ev	4.773
PM7_Global_Softness_ev	0.20951183741881416
PM7_Chemical_Potential_ev	-5.398
PM7_Electronigativity_ev	5.398
PM7_Back_Donation_Energy_ev	-1.19325
PM7_Electrophilicity_ev	3.0524202807458622
OPENEYE_Name	[(2~{R},3~{R},4~{S})-2,3,4-trihydroxy-5-oxo-6-phosphonooxy-hexyl] dihydrogen phosphate
SMILES	C(=O)(COP(=O)(O)O)C(C(C(COP(=O)(O)O)O)O)O
Canonical_SMILES	O[C@@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)COP(=O)(O)O
InChI	1/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/f/h11-12,14-15H
InChI_3D	1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1
AuxInfo	1/1/N:3,2,5,1,6,4,11,7,12,10,9,15,16,8,13,14,18,17,20,19/E:(11,12,13)(14,15,16)/F:3,2,5,1,6,4,11,7,12,10,15,16,9,13,14,8,18,17,20,19/E:(11,12)(14,15)/rA:34cCCCCCCOOOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4s5;d1;;;s4;s5;s6;;;;;s2;s3;d8s13s14s17;d9s15s16s18;s2;s2;s3;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-2,-3.4641,0;-3.5,6.0622,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-2.366,-2.0981,0;-.634,-3.0981,0;-2.134,5.6962,0;-3.866,4.6962,0;-1,-1.7321,0;-2.5,4.3301,0;-1.5,-2.5981,0;-3,5.1962,0;-.067,-1.116,0;-.933,-.616,0;-2.433,3.2141,0;-1.567,3.7141,0;-.933,.616,0;-1.933,2.3481,0;-.567,1.9821,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;-2.799,-2.3481,0;-.201,-2.8481,0;-2.134,6.1962,0;-3.866,4.1962,0;
Duplicates	ChEBI16905;ChEBI39731;ChEBI49093;ChEBI180916_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16905.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16905.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16905.sdf