CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15844 (5218)

Formula C₆H₁₆O₁₈P₄

MW 500.08

InChIKey MRVYFOANPDTYBY-OFNVCSODNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 18

HB_Donor 10

HB_Acceptor 14

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -5.34

logP -3.3666

PSA 346.74

MR 79.454

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1056.68613

PM7_Total_Energy_ev -6983.24679

PM7_Electronic_Energy_ev -53129.3811

PM7_Dipole_Debye 2.95414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.685

PM7_LUMO_Energy_ev -1.022

PM7_COSMO_Area_square_ang 339.24

PM7_COSMO_Volue_cubic_ang 439.77

PM7_Electron_Affinity_ev 1.022

PM7_Ionization_Energy_ev 9.685

PM7_Energy_Gap_ev 8.663

PM7_Global_Hardness_ev 4.3315

PM7_Global_Softness_ev 0.23086690522913542

PM7_Chemical_Potential_ev -5.3535

PM7_Electronigativity_ev 5.3535

PM7_Back_Donation_Energy_ev -1.082875

PM7_Electrophilicity_ev 3.308318394320674

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

SMILES C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=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)OP(=O)(O)O)OP(=O)(O)O

InChI 1/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/f/h9-10,12-13,15-16,18-19H

InChI_3D 1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,11,12,7,13,14,8,15,16,9,17,18,10,19,20,21,22,23,24,25,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16,17,18,19,20)(21,22)(23,24)(25,26)(27,28)/gE:(1,2)(3,4)/F:1,2,3,4,5,6,11,12,13,14,7,15,16,8,17,18,9,19,20,10,21,22,23,24,25,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10,12,13)(11,14)(15,16,18,19)(17,20)(21,22)(23,24)(25,26)(27,28)/rA:44cCCCCCCOOOOOOOOOOOOOOOOOOPPPPHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;;s1;s2;;;;;;;;;s3;s4;s5;s6;d7s13s14s21;d8s15s16s22;d9s17s18s23;d10s19s20s24;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.5612,1.1451,0;-4.5592,.8443,0;2.1639,5.0215,0;-2.4161,4.8783,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;3.7489,-.0126,0;3.4035,1.9574,0;-3.7504,2.0043,0;-3.3992,.0354,0;2.7566,3.7374,0;.8799,4.4288,0;-1.007,4.7578,0;-2.5366,3.4692,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;3.5762,.9724,0;-3.5748,1.0198,0;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;-1.1407,-1.5305,0;4.2186,-.184,0;2.9338,2.1289,0;-4.2205,2.1744,0;-2.929,-.1347,0;3.1408,4.0573,0;.4956,4.109,0;-1.0948,5.2501,0;-2.4488,2.977,0;

Duplicates ChEBI15844;ChEBI16067;ChEBI133328

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15844.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15844.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15844.sdf

Formula	C₆H₁₆O₁₈P₄
MW	500.08
InChIKey	MRVYFOANPDTYBY-OFNVCSODNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	18
HB_Donor	10
HB_Acceptor	14
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-5.34
logP	-3.3666
PSA	346.74
MR	79.454
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1056.68613
PM7_Total_Energy_ev	-6983.24679
PM7_Electronic_Energy_ev	-53129.3811
PM7_Dipole_Debye	2.95414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.685
PM7_LUMO_Energy_ev	-1.022
PM7_COSMO_Area_square_ang	339.24
PM7_COSMO_Volue_cubic_ang	439.77
PM7_Electron_Affinity_ev	1.022
PM7_Ionization_Energy_ev	9.685
PM7_Energy_Gap_ev	8.663
PM7_Global_Hardness_ev	4.3315
PM7_Global_Softness_ev	0.23086690522913542
PM7_Chemical_Potential_ev	-5.3535
PM7_Electronigativity_ev	5.3535
PM7_Back_Donation_Energy_ev	-1.082875
PM7_Electrophilicity_ev	3.308318394320674
OPENEYE_Name	[(1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2,3-dihydroxy-4,5,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate
SMILES	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=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)OP(=O)(O)O)OP(=O)(O)O
InChI	1/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/f/h9-10,12-13,15-16,18-19H
InChI_3D	1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,11,12,7,13,14,8,15,16,9,17,18,10,19,20,21,22,23,24,25,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16,17,18,19,20)(21,22)(23,24)(25,26)(27,28)/gE:(1,2)(3,4)/F:1,2,3,4,5,6,11,12,13,14,7,15,16,8,17,18,9,19,20,10,21,22,23,24,25,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10,12,13)(11,14)(15,16,18,19)(17,20)(21,22)(23,24)(25,26)(27,28)/rA:44cCCCCCCOOOOOOOOOOOOOOOOOOPPPPHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;;s1;s2;;;;;;;;;s3;s4;s5;s6;d7s13s14s21;d8s15s16s22;d9s17s18s23;d10s19s20s24;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.5612,1.1451,0;-4.5592,.8443,0;2.1639,5.0215,0;-2.4161,4.8783,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;3.7489,-.0126,0;3.4035,1.9574,0;-3.7504,2.0043,0;-3.3992,.0354,0;2.7566,3.7374,0;.8799,4.4288,0;-1.007,4.7578,0;-2.5366,3.4692,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;3.5762,.9724,0;-3.5748,1.0198,0;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;-1.1407,-1.5305,0;4.2186,-.184,0;2.9338,2.1289,0;-4.2205,2.1744,0;-2.929,-.1347,0;3.1408,4.0573,0;.4956,4.109,0;-1.0948,5.2501,0;-2.4488,2.977,0;
Duplicates	ChEBI15844;ChEBI16067;ChEBI133328
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15844.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15844.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15844.sdf