CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195536 (108588)

Formula C₆H₉O₁₅P₃

MW 414.05

InChIKey GKDKOMAJZATYAY-MLLASKKONA-H

Entry_Date 2023-11-01

Net_Charge -6

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 15

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 15

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 1

XLogP3 0

XLogP -8.98

logP -3.4836

PSA 290.4

MR 68.5437

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.74671

PM7_Total_Energy_ev -5794.1278

PM7_Electronic_Energy_ev -37803.6442

PM7_Dipole_Debye 8.56023

PM7_Point_Group C1

PM7_HOMO_Energy_ev 9.267

PM7_LUMO_Energy_ev 18.267

PM7_COSMO_Area_square_ang 306.03

PM7_COSMO_Volue_cubic_ang 357.46

PM7_Electron_Affinity_ev -18.267

PM7_Ionization_Energy_ev -9.267

PM7_Energy_Gap_ev 9

PM7_Global_Hardness_ev 4.5

PM7_Global_Softness_ev 0.2222222222222222

PM7_Chemical_Potential_ev 13.767

PM7_Electronigativity_ev -13.767

PM7_Back_Donation_Energy_ev -1.125

PM7_Electrophilicity_ev 21.058921

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

SMILES C1(C(C(C(C(C1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O

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

InChI 1/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/fC6H9O15P3/q-6

InChI_3D 1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)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:1,2,3,4,5,6,16,17,18,7,8,13,9,10,14,11,12,15,19,20,21,22,23,24/E:(2,3)(4,5)(8,9)(10,11,12,13,14,15)(16,17,18)(19,20)(22,23)/gE:(1,2)/F:m/E:m/rA:33cCCCCCCO-O-O-O-O-O-OOOOOOOOOPPPHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;;;;;;;s1;s2;s3;s4;s5;s6;s7s8d13s19;s9s10d14s20;s11s12d15s21;s1;s2;s3;s4;s5;s6;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.5592,.8443,0;-3.7504,2.0043,0;2.1639,5.0215,0;2.7566,3.7374,0;-2.4161,4.8783,0;-1.007,4.7578,0;-3.3992,.0354,0;.8799,4.4288,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;-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;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates ChEBI195536;ChEBI195537

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195536.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195536.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195536.sdf

Formula	C₆H₉O₁₅P₃
MW	414.05
InChIKey	GKDKOMAJZATYAY-MLLASKKONA-H
Entry_Date	2023-11-01
Net_Charge	-6
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	15
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	15
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	1
XLogP3	0
XLogP	-8.98
logP	-3.4836
PSA	290.4
MR	68.5437
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.74671
PM7_Total_Energy_ev	-5794.1278
PM7_Electronic_Energy_ev	-37803.6442
PM7_Dipole_Debye	8.56023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	9.267
PM7_LUMO_Energy_ev	18.267
PM7_COSMO_Area_square_ang	306.03
PM7_COSMO_Volue_cubic_ang	357.46
PM7_Electron_Affinity_ev	-18.267
PM7_Ionization_Energy_ev	-9.267
PM7_Energy_Gap_ev	9
PM7_Global_Hardness_ev	4.5
PM7_Global_Softness_ev	0.2222222222222222
PM7_Chemical_Potential_ev	13.767
PM7_Electronigativity_ev	-13.767
PM7_Back_Donation_Energy_ev	-1.125
PM7_Electrophilicity_ev	21.058921
OPENEYE_Name	[(1~{S},2~{R},4~{S},5~{R})-2,3,4-trihydroxy-5,6-diphosphonatooxy-cyclohexyl] phosphate
SMILES	C1(C(C(C(C(C1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O
InChI	1/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/fC6H9O15P3/q-6
InChI_3D	1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)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:1,2,3,4,5,6,16,17,18,7,8,13,9,10,14,11,12,15,19,20,21,22,23,24/E:(2,3)(4,5)(8,9)(10,11,12,13,14,15)(16,17,18)(19,20)(22,23)/gE:(1,2)/F:m/E:m/rA:33cCCCCCCO-O-O-O-O-O-OOOOOOOOOPPPHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;;;;;;;s1;s2;s3;s4;s5;s6;s7s8d13s19;s9s10d14s20;s11s12d15s21;s1;s2;s3;s4;s5;s6;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.5592,.8443,0;-3.7504,2.0043,0;2.1639,5.0215,0;2.7566,3.7374,0;-2.4161,4.8783,0;-1.007,4.7578,0;-3.3992,.0354,0;.8799,4.4288,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;-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;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	ChEBI195536;ChEBI195537
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195536.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195536.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195536.sdf