CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16595 (5755)

Formula C₆H₁₅O₁₅P₃

MW 420.1

InChIKey MMWCIQZXVOZEGG-IRAHXGKGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 15

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 15

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -5

logP -3.4836

PSA 290.4

MR 68.5437

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -855.93775

PM7_Total_Energy_ev -5905.05549

PM7_Electronic_Energy_ev -41304.49037

PM7_Dipole_Debye 2.23791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.848

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 311.36

PM7_COSMO_Volue_cubic_ang 379.26

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 9.848

PM7_Energy_Gap_ev 8.835

PM7_Global_Hardness_ev 4.4175

PM7_Global_Softness_ev 0.22637238256932654

PM7_Chemical_Potential_ev -5.4305

PM7_Electronigativity_ev 5.4305

PM7_Back_Donation_Energy_ev -1.104375

PM7_Electrophilicity_ev 3.3378981607243916

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

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

InChI 1/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/f/h10-11,13-14,16-17H

InChI_3D 1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,10,11,12,7,13,14,8,15,16,9,17,18,19,20,21,22,23,24/E:(10,11,12)(13,14,15)(16,17,18)/F:1,2,3,4,5,6,10,11,12,13,14,7,15,16,8,17,18,9,19,20,21,22,23,24/E:(10,11)(13,14)(16,17)/rA:39cCCCCCCOOOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;;;;s1;s2;s3;;;;;;;s4;s5;s6;d7s13s14s19;d8s15s16s20;d9s17s18s21;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.5612,1.1451,0;-4.5592,.8443,0;-2.4161,4.8783,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.4725,3.1448,0;3.7489,-.0126,0;3.4035,1.9574,0;-3.7504,2.0043,0;-3.3992,.0354,0;-1.007,4.7578,0;-2.5366,3.4692,0;2.5912,.7997,0;-2.5903,1.1954,0;-1.1275,3.3488,0;3.5762,.9724,0;-3.5748,1.0198,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;.3221,2.3928,0;.9521,-1.8113,0;-1.1407,-1.5305,0;1.1526,3.5291,0;4.2186,-.184,0;2.9338,2.1289,0;-4.2205,2.1744,0;-2.929,-.1347,0;-1.0948,5.2501,0;-2.4488,2.977,0;

Duplicates ChEBI16595;ChEBI18228;ChEBI62918;ChEBI191034;ChEBI191121

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16595.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16595.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16595.sdf

Formula	C₆H₁₅O₁₅P₃
MW	420.1
InChIKey	MMWCIQZXVOZEGG-IRAHXGKGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	15
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	15
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-5
logP	-3.4836
PSA	290.4
MR	68.5437
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-855.93775
PM7_Total_Energy_ev	-5905.05549
PM7_Electronic_Energy_ev	-41304.49037
PM7_Dipole_Debye	2.23791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.848
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	311.36
PM7_COSMO_Volue_cubic_ang	379.26
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	9.848
PM7_Energy_Gap_ev	8.835
PM7_Global_Hardness_ev	4.4175
PM7_Global_Softness_ev	0.22637238256932654
PM7_Chemical_Potential_ev	-5.4305
PM7_Electronigativity_ev	5.4305
PM7_Back_Donation_Energy_ev	-1.104375
PM7_Electrophilicity_ev	3.3378981607243916
OPENEYE_Name	[(1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-2,3,5-trihydroxy-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate
SMILES	C1(C(C(C(C(C1OP(=O)(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)O
InChI	1/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/f/h10-11,13-14,16-17H
InChI_3D	1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,10,11,12,7,13,14,8,15,16,9,17,18,19,20,21,22,23,24/E:(10,11,12)(13,14,15)(16,17,18)/F:1,2,3,4,5,6,10,11,12,13,14,7,15,16,8,17,18,9,19,20,21,22,23,24/E:(10,11)(13,14)(16,17)/rA:39cCCCCCCOOOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;;;;s1;s2;s3;;;;;;;s4;s5;s6;d7s13s14s19;d8s15s16s20;d9s17s18s21;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.5612,1.1451,0;-4.5592,.8443,0;-2.4161,4.8783,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.4725,3.1448,0;3.7489,-.0126,0;3.4035,1.9574,0;-3.7504,2.0043,0;-3.3992,.0354,0;-1.007,4.7578,0;-2.5366,3.4692,0;2.5912,.7997,0;-2.5903,1.1954,0;-1.1275,3.3488,0;3.5762,.9724,0;-3.5748,1.0198,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;.3221,2.3928,0;.9521,-1.8113,0;-1.1407,-1.5305,0;1.1526,3.5291,0;4.2186,-.184,0;2.9338,2.1289,0;-4.2205,2.1744,0;-2.929,-.1347,0;-1.0948,5.2501,0;-2.4488,2.977,0;
Duplicates	ChEBI16595;ChEBI18228;ChEBI62918;ChEBI191034;ChEBI191121
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16595.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16595.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16595.sdf