CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17680 (6542)

Formula C₆H₁₄O₁₂P₂

MW 340.12

InChIKey ZJHWKVNJCGZAFV-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 4

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 -3.63

logP -3.1448

PSA 230.9

MR 58.7856

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -647.49535

PM7_Total_Energy_ev -4826.56853

PM7_Electronic_Energy_ev -30471.97225

PM7_Dipole_Debye 2.67252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.111

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 273.68

PM7_COSMO_Volue_cubic_ang 320.62

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 10.111

PM7_Energy_Gap_ev 9.307

PM7_Global_Hardness_ev 4.6535

PM7_Global_Softness_ev 0.21489201676157732

PM7_Chemical_Potential_ev -5.4575

PM7_Electronigativity_ev 5.4575

PM7_Back_Donation_Energy_ev -1.163375

PM7_Electrophilicity_ev 3.200204818953476

OPENEYE_Name [(1~{R},2~{S},3~{R},4~{R})-1-formyl-2,3,4-trihydroxy-5-phosphonooxy-pentyl] dihydrogen phosphate

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

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

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

InChI_3D 1S/C6H14O12P2/c7-1-4(18-20(14,15)16)6(10)5(9)3(8)2-17-19(11,12)13/h1,3-6,8-10H,2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4+,5-,6-/m1/s1

AuxInfo 1/1/N:1,2,4,3,6,5,7,10,12,11,8,13,14,9,15,16,17,18,19,20/E:(11,12,13)(14,15,16)/F:1,2,4,3,6,5,7,10,12,11,13,14,8,15,16,9,17,18,19,20/E:(11,12)(14,15)/rA:34cCCCCCCOOOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;;;s4;s5;s6;;;;;s2;s3;d8s13s14s17;d9s15s16s18;s1;s2;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-4,-6.9282,0;-3.0981,.634,0;-1.134,-3.9641,0;-.134,-2.2321,0;-2.366,-2.0981,0;-2.634,-6.5622,0;-4.366,-5.5622,0;-2.7321,-.7321,0;-1.7321,1,0;-3,-5.1962,0;-1.366,-.366,0;-3.5,-6.0622,0;-2.2321,.134,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.134,-4.4641,0;.299,-1.9821,0;-2.799,-2.3481,0;-2.634,-7.0622,0;-4.366,-5.0622,0;-3.2321,-.7321,0;-1.2321,1,0;

Duplicates ChEBI17680

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17680.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17680.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17680.sdf

Formula	C₆H₁₄O₁₂P₂
MW	340.12
InChIKey	ZJHWKVNJCGZAFV-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	4
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	-3.63
logP	-3.1448
PSA	230.9
MR	58.7856
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-647.49535
PM7_Total_Energy_ev	-4826.56853
PM7_Electronic_Energy_ev	-30471.97225
PM7_Dipole_Debye	2.67252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.111
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	273.68
PM7_COSMO_Volue_cubic_ang	320.62
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	10.111
PM7_Energy_Gap_ev	9.307
PM7_Global_Hardness_ev	4.6535
PM7_Global_Softness_ev	0.21489201676157732
PM7_Chemical_Potential_ev	-5.4575
PM7_Electronigativity_ev	5.4575
PM7_Back_Donation_Energy_ev	-1.163375
PM7_Electrophilicity_ev	3.200204818953476
OPENEYE_Name	[(1~{R},2~{S},3~{R},4~{R})-1-formyl-2,3,4-trihydroxy-5-phosphonooxy-pentyl] dihydrogen phosphate
SMILES	C(=O)C(C(C(C(COP(=O)(O)O)O)O)O)OP(=O)(O)O
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)OP(=O)(O)O
InChI	1/C6H14O12P2/c7-1-4(18-20(14,15)16)6(10)5(9)3(8)2-17-19(11,12)13/h1,3-6,8-10H,2H2,(H2,11,12,13)(H2,14,15,16)/f/h11-12,14-15H
InChI_3D	1S/C6H14O12P2/c7-1-4(18-20(14,15)16)6(10)5(9)3(8)2-17-19(11,12)13/h1,3-6,8-10H,2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4+,5-,6-/m1/s1
AuxInfo	1/1/N:1,2,4,3,6,5,7,10,12,11,8,13,14,9,15,16,17,18,19,20/E:(11,12,13)(14,15,16)/F:1,2,4,3,6,5,7,10,12,11,13,14,8,15,16,9,17,18,19,20/E:(11,12)(14,15)/rA:34cCCCCCCOOOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;;;s4;s5;s6;;;;;s2;s3;d8s13s14s17;d9s15s16s18;s1;s2;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-4,-6.9282,0;-3.0981,.634,0;-1.134,-3.9641,0;-.134,-2.2321,0;-2.366,-2.0981,0;-2.634,-6.5622,0;-4.366,-5.5622,0;-2.7321,-.7321,0;-1.7321,1,0;-3,-5.1962,0;-1.366,-.366,0;-3.5,-6.0622,0;-2.2321,.134,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.134,-4.4641,0;.299,-1.9821,0;-2.799,-2.3481,0;-2.634,-7.0622,0;-4.366,-5.0622,0;-3.2321,-.7321,0;-1.2321,1,0;
Duplicates	ChEBI17680
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17680.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17680.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17680.sdf