CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18156 (6865)

Formula C₆H₁₄O₁₂P₂

MW 340.12

InChIKey MCKAJXMRULSUKI-FBJGXTGVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 12

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -4.65

logP -3.6006

PSA 234.06

MR 57.6334

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -646.63925

PM7_Total_Energy_ev -4826.61761

PM7_Electronic_Energy_ev -30899.09111

PM7_Dipole_Debye 3.92364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.835

PM7_LUMO_Energy_ev -0.911

PM7_COSMO_Area_square_ang 272.73

PM7_COSMO_Volue_cubic_ang 318.36

PM7_Electron_Affinity_ev 0.911

PM7_Ionization_Energy_ev 9.835

PM7_Energy_Gap_ev 8.924

PM7_Global_Hardness_ev 4.462

PM7_Global_Softness_ev 0.22411474675033619

PM7_Chemical_Potential_ev -5.373

PM7_Electronigativity_ev 5.373

PM7_Back_Donation_Energy_ev -1.1155

PM7_Electrophilicity_ev 3.234998767368893

OPENEYE_Name [(1~{R},2~{S},3~{R},4~{S},5~{S},6~{R})-2,3,4,5-tetrahydroxy-6-phosphonooxy-cyclohexyl] dihydrogen phosphate

SMILES C1(C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O

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

InChI 1/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/f/h11-12,14-15H

InChI_3D 1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2+,3-,4-,5+,6+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,11,12,7,13,14,8,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)/gE:(1,2)/F:1,2,3,4,5,6,9,10,11,12,13,14,7,15,16,8,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,14,15)(13,16)(17,18)(19,20)/rA:34cCCCCCCOOOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s1;s2;s3;s4;;;;;s5;s6;d7s13s14s17;d8s15s16s18;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.1639,5.0215,0;-2.4161,4.8783,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;2.7566,3.7374,0;.8799,4.4288,0;-1.007,4.7578,0;-2.5366,3.4692,0;1.4725,3.1448,0;-1.1275,3.3488,0;1.8182,4.0831,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;3.1408,4.0573,0;.4956,4.109,0;-1.0948,5.2501,0;-3.0068,3.6393,0;

Duplicates ChEBI18156;ChEBI28858

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18156.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18156.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18156.sdf

Formula	C₆H₁₄O₁₂P₂
MW	340.12
InChIKey	MCKAJXMRULSUKI-FBJGXTGVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	12
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-4.65
logP	-3.6006
PSA	234.06
MR	57.6334
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-646.63925
PM7_Total_Energy_ev	-4826.61761
PM7_Electronic_Energy_ev	-30899.09111
PM7_Dipole_Debye	3.92364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.835
PM7_LUMO_Energy_ev	-0.911
PM7_COSMO_Area_square_ang	272.73
PM7_COSMO_Volue_cubic_ang	318.36
PM7_Electron_Affinity_ev	0.911
PM7_Ionization_Energy_ev	9.835
PM7_Energy_Gap_ev	8.924
PM7_Global_Hardness_ev	4.462
PM7_Global_Softness_ev	0.22411474675033619
PM7_Chemical_Potential_ev	-5.373
PM7_Electronigativity_ev	5.373
PM7_Back_Donation_Energy_ev	-1.1155
PM7_Electrophilicity_ev	3.234998767368893
OPENEYE_Name	[(1~{R},2~{S},3~{R},4~{S},5~{S},6~{R})-2,3,4,5-tetrahydroxy-6-phosphonooxy-cyclohexyl] dihydrogen phosphate
SMILES	C1(C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/f/h11-12,14-15H
InChI_3D	1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2+,3-,4-,5+,6+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,11,12,7,13,14,8,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)/gE:(1,2)/F:1,2,3,4,5,6,9,10,11,12,13,14,7,15,16,8,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,14,15)(13,16)(17,18)(19,20)/rA:34cCCCCCCOOOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s1;s2;s3;s4;;;;;s5;s6;d7s13s14s17;d8s15s16s18;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.1639,5.0215,0;-2.4161,4.8783,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;2.7566,3.7374,0;.8799,4.4288,0;-1.007,4.7578,0;-2.5366,3.4692,0;1.4725,3.1448,0;-1.1275,3.3488,0;1.8182,4.0831,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;3.1408,4.0573,0;.4956,4.109,0;-1.0948,5.2501,0;-3.0068,3.6393,0;
Duplicates	ChEBI18156;ChEBI28858
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18156.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18156.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18156.sdf