CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46647 (13656)

Formula C₆H₁₅O₁₅P₃

MW 420.1

InChIKey RURWIJNHQMXJDV-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 0

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 -842.49388

PM7_Total_Energy_ev -5904.56099

PM7_Electronic_Energy_ev -39788.28984

PM7_Dipole_Debye 4.51123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.902

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 328.11

PM7_COSMO_Volue_cubic_ang 374.65

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 9.902

PM7_Energy_Gap_ev 8.857

PM7_Global_Hardness_ev 4.4285

PM7_Global_Softness_ev 0.2258100937111889

PM7_Chemical_Potential_ev -5.4735

PM7_Electronigativity_ev 5.4735

PM7_Back_Donation_Energy_ev -1.107125

PM7_Electrophilicity_ev 3.3825451337924806

OPENEYE_Name (2,4,6-trihydroxy-3,5-diphosphonooxy-cyclohexyl) dihydrogen phosphate

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

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

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

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:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18)(19,20,21)(22,23,24)/gE:(1,2,3)/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:(1,2,3)(4,5,6)(7,8,9)(10,11,13,14,16,17)(12,15,18)(19,20,21)(22,23,24)/rA:39nCCCCCCOOOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;;;;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:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.1433,-3.0288,0;4.5612,1.1451,0;-2.4161,4.8783,0;1.1236,-1.3417,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.7434,-1.7483,0;-.8627,-2.4287,0;3.7489,-.0126,0;3.4035,1.9574,0;-1.007,4.7578,0;-2.5366,3.4692,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.1275,3.3488,0;-1.8031,-2.0885,0;3.5762,.9724,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;.3221,2.3928,0;1.6161,-1.2553,0;-2.7604,.7252,0;1.1526,3.5291,0;-3.1258,-2.0704,0;-.4803,-2.1065,0;4.2186,-.184,0;2.9338,2.1289,0;-1.0948,5.2501,0;-2.4488,2.977,0;

Duplicates ChEBI46647

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46647.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46647.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46647.sdf

Formula	C₆H₁₅O₁₅P₃
MW	420.1
InChIKey	RURWIJNHQMXJDV-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	0
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	-842.49388
PM7_Total_Energy_ev	-5904.56099
PM7_Electronic_Energy_ev	-39788.28984
PM7_Dipole_Debye	4.51123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.902
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	328.11
PM7_COSMO_Volue_cubic_ang	374.65
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	9.902
PM7_Energy_Gap_ev	8.857
PM7_Global_Hardness_ev	4.4285
PM7_Global_Softness_ev	0.2258100937111889
PM7_Chemical_Potential_ev	-5.4735
PM7_Electronigativity_ev	5.4735
PM7_Back_Donation_Energy_ev	-1.107125
PM7_Electrophilicity_ev	3.3825451337924806
OPENEYE_Name	(2,4,6-trihydroxy-3,5-diphosphonooxy-cyclohexyl) dihydrogen phosphate
SMILES	C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)O)OP(=O)(O)O)O
Canonical_SMILES	O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O
InChI	1/C6H15O15P3/c7-1-4(19-22(10,11)12)2(8)6(21-24(16,17)18)3(9)5(1)20-23(13,14)15/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/c7-1-4(19-22(10,11)12)2(8)6(21-24(16,17)18)3(9)5(1)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4-,5+,6-
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:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18)(19,20,21)(22,23,24)/gE:(1,2,3)/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:(1,2,3)(4,5,6)(7,8,9)(10,11,13,14,16,17)(12,15,18)(19,20,21)(22,23,24)/rA:39nCCCCCCOOOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;;;;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:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.1433,-3.0288,0;4.5612,1.1451,0;-2.4161,4.8783,0;1.1236,-1.3417,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.7434,-1.7483,0;-.8627,-2.4287,0;3.7489,-.0126,0;3.4035,1.9574,0;-1.007,4.7578,0;-2.5366,3.4692,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.1275,3.3488,0;-1.8031,-2.0885,0;3.5762,.9724,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;.3221,2.3928,0;1.6161,-1.2553,0;-2.7604,.7252,0;1.1526,3.5291,0;-3.1258,-2.0704,0;-.4803,-2.1065,0;4.2186,-.184,0;2.9338,2.1289,0;-1.0948,5.2501,0;-2.4488,2.977,0;
Duplicates	ChEBI46647
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46647.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46647.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46647.sdf