CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4250_s0 (1672)

Formula C₆H₁₄O₁₂P₂

MW 340.12

InChIKey RNBGYGVWRKECFJ-WZXCJNMENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.44

logP -2.9858

PSA 223.06

MR 57.5946

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -653.29807

PM7_Total_Energy_ev -4826.71029

PM7_Electronic_Energy_ev -31114.5851

PM7_Dipole_Debye 5.3497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.936

PM7_LUMO_Energy_ev -0.577

PM7_COSMO_Area_square_ang 268.13

PM7_COSMO_Volue_cubic_ang 317.23

PM7_Electron_Affinity_ev 0.577

PM7_Ionization_Energy_ev 9.936

PM7_Energy_Gap_ev 9.359

PM7_Global_Hardness_ev 4.6795

PM7_Global_Softness_ev 0.21369804466289133

PM7_Chemical_Potential_ev -5.2565

PM7_Electronigativity_ev 5.2565

PM7_Back_Donation_Energy_ev -1.169875

PM7_Electrophilicity_ev 2.9523231381557857

OPENEYE_Name [(2~{S},3~{S},4~{R},5~{R})-2,3,4-trihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES C1(C(C(OC1COP(=O)(O)O)(COP(=O)(O)O)O)O)O

Canonical_SMILES O[C@H]1[C@@H](COP(=O)(O)O)O[C@@]([C@H]1O)(O)COP(=O)(O)O

InChI 1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/f/h10-11,13-14H

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

AuxInfo 1/1/N:5,6,3,1,2,4,10,11,12,7,13,14,8,15,16,17,18,9,19,20/E:(10,11,12)(13,14,15)/F:5,6,3,1,2,4,10,11,12,13,14,7,15,16,8,17,18,9,19,20/E:(10,11)(13,14)/rA:34cCCCCCCOOOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s3s4;s1;s2;s4;;;;;s5;s6;d7s13s14s17;d8s15s16s18;s1;s2;s3;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;1.8142,1.8173,0;-2.6874,5.062,0;3.317,4.4138,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;2.9108,.2372,0;-1.3208,4.698,0;-3.0514,3.6955,0;3.6816,3.0474,0;1.9506,4.0492,0;-1.6849,3.3314,0;2.3151,2.6828,0;-2.1861,4.1967,0;2.8161,3.5483,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;-.2234,-2.0341,0;2.1331,-.6853,0;3.3158,.5304,0;-1.3215,5.198,0;-3.0507,3.1955,0;4.1148,3.2969,0;1.5173,3.7997,0;

Duplicates ChEBI4250_s0;ChEBI28013;ChEBI37736_s0;ChEBI40595;ChEBI180626_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4250_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4250_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4250_s0.sdf

Formula	C₆H₁₄O₁₂P₂
MW	340.12
InChIKey	RNBGYGVWRKECFJ-WZXCJNMENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.44
logP	-2.9858
PSA	223.06
MR	57.5946
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-653.29807
PM7_Total_Energy_ev	-4826.71029
PM7_Electronic_Energy_ev	-31114.5851
PM7_Dipole_Debye	5.3497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.936
PM7_LUMO_Energy_ev	-0.577
PM7_COSMO_Area_square_ang	268.13
PM7_COSMO_Volue_cubic_ang	317.23
PM7_Electron_Affinity_ev	0.577
PM7_Ionization_Energy_ev	9.936
PM7_Energy_Gap_ev	9.359
PM7_Global_Hardness_ev	4.6795
PM7_Global_Softness_ev	0.21369804466289133
PM7_Chemical_Potential_ev	-5.2565
PM7_Electronigativity_ev	5.2565
PM7_Back_Donation_Energy_ev	-1.169875
PM7_Electrophilicity_ev	2.9523231381557857
OPENEYE_Name	[(2~{S},3~{S},4~{R},5~{R})-2,3,4-trihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	C1(C(C(OC1COP(=O)(O)O)(COP(=O)(O)O)O)O)O
Canonical_SMILES	O[C@H]1[C@@H](COP(=O)(O)O)O[C@@]([C@H]1O)(O)COP(=O)(O)O
InChI	1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/f/h10-11,13-14H
InChI_3D	1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4+,5+,6+/m1/s1
AuxInfo	1/1/N:5,6,3,1,2,4,10,11,12,7,13,14,8,15,16,17,18,9,19,20/E:(10,11,12)(13,14,15)/F:5,6,3,1,2,4,10,11,12,13,14,7,15,16,8,17,18,9,19,20/E:(10,11)(13,14)/rA:34cCCCCCCOOOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s3s4;s1;s2;s4;;;;;s5;s6;d7s13s14s17;d8s15s16s18;s1;s2;s3;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;1.8142,1.8173,0;-2.6874,5.062,0;3.317,4.4138,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;2.9108,.2372,0;-1.3208,4.698,0;-3.0514,3.6955,0;3.6816,3.0474,0;1.9506,4.0492,0;-1.6849,3.3314,0;2.3151,2.6828,0;-2.1861,4.1967,0;2.8161,3.5483,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;-.2234,-2.0341,0;2.1331,-.6853,0;3.3158,.5304,0;-1.3215,5.198,0;-3.0507,3.1955,0;4.1148,3.2969,0;1.5173,3.7997,0;
Duplicates	ChEBI4250_s0;ChEBI28013;ChEBI37736_s0;ChEBI40595;ChEBI180626_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4250_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4250_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4250_s0.sdf