CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9082 (4089)

Formula C₇H₁₅O₁₀P

MW 290.16

InChIKey JPTRNFAYXMBCLJ-VPQZEOPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.87

logP -3.8993

PSA 194.79

MR 53.8441

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -502.90027

PM7_Total_Energy_ev -4194.06601

PM7_Electronic_Energy_ev -24672.75411

PM7_Dipole_Debye 2.0356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.224

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 268.88

PM7_COSMO_Volue_cubic_ang 296.96

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 10.224

PM7_Energy_Gap_ev 9.728

PM7_Global_Hardness_ev 4.864

PM7_Global_Softness_ev 0.20559210526315788

PM7_Chemical_Potential_ev -5.36

PM7_Electronigativity_ev 5.36

PM7_Back_Donation_Energy_ev -1.216

PM7_Electrophilicity_ev 2.9532894736842104

OPENEYE_Name [(3~{S},4~{R},5~{R},6~{R})-3,4,5,6,7-pentahydroxy-2-oxo-heptyl] dihydrogen phosphate

SMILES C(=O)(COP(=O)(O)O)C(C(C(C(CO)O)O)O)O

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

InChI 1/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h3,5-9,11-13H,1-2H2,(H2,14,15,16)/f/h14-15H

InChI_3D 1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h3,5-9,11-13H,1-2H2,(H2,14,15,16)/t3-,5-,6-,7-/m1/s1

AuxInfo 1/1/N:3,2,5,1,7,4,6,10,12,8,14,11,13,9,15,16,17,18/E:(14,15,16)/F:3,2,5,1,7,4,6,10,12,8,14,11,13,15,16,9,17,18/E:(14,15)/rA:33cCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5s6;d1;;s3;s4;s5;s6;s7;;;s2;d9s15s16s17;s2;s2;s3;s3;s4;s5;s6;s7;s10;s11;s12;s13;s14;s15;s16;/rC:;-.5,-.866,0;-2.5,4.3301,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-2,-3.4641,0;-3,5.1962,0;.366,1.366,0;-2.866,2.9641,0;-1.866,1.2321,0;-.634,3.0981,0;-2.366,-2.0981,0;-.634,-3.0981,0;-1,-1.7321,0;-1.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-2.067,4.5801,0;-2.933,4.0801,0;-.933,.616,0;-1.567,3.7141,0;-.567,1.9821,0;-1.933,2.3481,0;-2.75,5.6292,0;.799,1.116,0;-3.299,3.2141,0;-1.866,.7321,0;-.634,3.5981,0;-2.799,-2.3481,0;-.201,-2.8481,0;

Duplicates ChEBI9082

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9082.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9082.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9082.sdf

Formula	C₇H₁₅O₁₀P
MW	290.16
InChIKey	JPTRNFAYXMBCLJ-VPQZEOPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.87
logP	-3.8993
PSA	194.79
MR	53.8441
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-502.90027
PM7_Total_Energy_ev	-4194.06601
PM7_Electronic_Energy_ev	-24672.75411
PM7_Dipole_Debye	2.0356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.224
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	268.88
PM7_COSMO_Volue_cubic_ang	296.96
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	10.224
PM7_Energy_Gap_ev	9.728
PM7_Global_Hardness_ev	4.864
PM7_Global_Softness_ev	0.20559210526315788
PM7_Chemical_Potential_ev	-5.36
PM7_Electronigativity_ev	5.36
PM7_Back_Donation_Energy_ev	-1.216
PM7_Electrophilicity_ev	2.9532894736842104
OPENEYE_Name	[(3~{S},4~{R},5~{R},6~{R})-3,4,5,6,7-pentahydroxy-2-oxo-heptyl] dihydrogen phosphate
SMILES	C(=O)(COP(=O)(O)O)C(C(C(C(CO)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O
InChI	1/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h3,5-9,11-13H,1-2H2,(H2,14,15,16)/f/h14-15H
InChI_3D	1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h3,5-9,11-13H,1-2H2,(H2,14,15,16)/t3-,5-,6-,7-/m1/s1
AuxInfo	1/1/N:3,2,5,1,7,4,6,10,12,8,14,11,13,9,15,16,17,18/E:(14,15,16)/F:3,2,5,1,7,4,6,10,12,8,14,11,13,15,16,9,17,18/E:(14,15)/rA:33cCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5s6;d1;;s3;s4;s5;s6;s7;;;s2;d9s15s16s17;s2;s2;s3;s3;s4;s5;s6;s7;s10;s11;s12;s13;s14;s15;s16;/rC:;-.5,-.866,0;-2.5,4.3301,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-2,-3.4641,0;-3,5.1962,0;.366,1.366,0;-2.866,2.9641,0;-1.866,1.2321,0;-.634,3.0981,0;-2.366,-2.0981,0;-.634,-3.0981,0;-1,-1.7321,0;-1.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-2.067,4.5801,0;-2.933,4.0801,0;-.933,.616,0;-1.567,3.7141,0;-.567,1.9821,0;-1.933,2.3481,0;-2.75,5.6292,0;.799,1.116,0;-3.299,3.2141,0;-1.866,.7321,0;-.634,3.5981,0;-2.799,-2.3481,0;-.201,-2.8481,0;
Duplicates	ChEBI9082
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9082.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9082.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9082.sdf