CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28602 (8299)

Formula C₆H₁₄O₁₂P₂

MW 340.12

InChIKey YXWOAJXNVLXPMU-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 -3.1

logP -2.9858

PSA 223.06

MR 57.5946

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -646.49604

PM7_Total_Energy_ev -4826.31613

PM7_Electronic_Energy_ev -31461.45191

PM7_Dipole_Debye 2.06598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.834

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 264.07

PM7_COSMO_Volue_cubic_ang 312.4

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 9.834

PM7_Energy_Gap_ev 9.396

PM7_Global_Hardness_ev 4.698

PM7_Global_Softness_ev 0.21285653469561516

PM7_Chemical_Potential_ev -5.136

PM7_Electronigativity_ev 5.136

PM7_Back_Donation_Energy_ev -1.1745

PM7_Electrophilicity_ev 2.8074176245210727

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

SMILES C1(C(C(OC1COP(=O)(O)O)(CO)OP(=O)(O)O)O)O

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

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

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

AuxInfo 1/1/N:5,6,3,1,2,4,12,10,11,8,15,16,7,13,14,18,9,17,20,19/E:(10,11,12)(13,14,15)/F:5,6,3,1,2,4,12,10,11,15,16,8,13,14,7,18,9,17,20,19/E:(10,11)(13,14)/rA:34cCCCCCCOOOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s3s4;s1;s2;s6;;;;;s4;s5;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;4.7364,-.5794,0;-2.6874,5.062,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;2.3151,2.6828,0;3.4153,-1.0839,0;4.2319,.7417,0;-1.3208,4.698,0;-3.0514,3.6955,0;2.9108,.2372,0;-1.6849,3.3314,0;3.8236,-.1711,0;-2.1861,4.1967,0;-.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;2.0656,3.1161,0;3.7085,-1.4889,0;3.9387,1.1468,0;-1.3215,5.198,0;-3.0507,3.1955,0;

Duplicates ChEBI28602;ChEBI78687_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28602.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28602.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28602.sdf

Formula	C₆H₁₄O₁₂P₂
MW	340.12
InChIKey	YXWOAJXNVLXPMU-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	-3.1
logP	-2.9858
PSA	223.06
MR	57.5946
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-646.49604
PM7_Total_Energy_ev	-4826.31613
PM7_Electronic_Energy_ev	-31461.45191
PM7_Dipole_Debye	2.06598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.834
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	264.07
PM7_COSMO_Volue_cubic_ang	312.4
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	9.834
PM7_Energy_Gap_ev	9.396
PM7_Global_Hardness_ev	4.698
PM7_Global_Softness_ev	0.21285653469561516
PM7_Chemical_Potential_ev	-5.136
PM7_Electronigativity_ev	5.136
PM7_Back_Donation_Energy_ev	-1.1745
PM7_Electrophilicity_ev	2.8074176245210727
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2-(hydroxymethyl)-5-(phosphonooxymethyl)tetrahydrofuran-2-yl] dihydrogen phosphate
SMILES	C1(C(C(OC1COP(=O)(O)O)(CO)OP(=O)(O)O)O)O
Canonical_SMILES	OC[C@]1(O[C@@H]([C@H]([C@@H]1O)O)COP(=O)(O)O)OP(=O)(O)O
InChI	1/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/f/h10-11,13-14H
InChI_3D	1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1
AuxInfo	1/1/N:5,6,3,1,2,4,12,10,11,8,15,16,7,13,14,18,9,17,20,19/E:(10,11,12)(13,14,15)/F:5,6,3,1,2,4,12,10,11,15,16,8,13,14,7,18,9,17,20,19/E:(10,11)(13,14)/rA:34cCCCCCCOOOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s3s4;s1;s2;s6;;;;;s4;s5;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;4.7364,-.5794,0;-2.6874,5.062,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;2.3151,2.6828,0;3.4153,-1.0839,0;4.2319,.7417,0;-1.3208,4.698,0;-3.0514,3.6955,0;2.9108,.2372,0;-1.6849,3.3314,0;3.8236,-.1711,0;-2.1861,4.1967,0;-.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;2.0656,3.1161,0;3.7085,-1.4889,0;3.9387,1.1468,0;-1.3215,5.198,0;-3.0507,3.1955,0;
Duplicates	ChEBI28602;ChEBI78687_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28602.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28602.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28602.sdf