CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3121_s0 (1029)

Formula C₉H₂₂O₁₃P₂

MW 400.21

InChIKey RCBRFGAYXGRKBS-KJQBJTEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -4.25

logP -2.6791

PSA 232.29

MR 75.1766

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -690.00422

PM7_Total_Energy_ev -5597.80225

PM7_Electronic_Energy_ev -41047.4702

PM7_Dipole_Debye 6.05188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.035

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 329.2

PM7_COSMO_Volue_cubic_ang 413.38

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 10.035

PM7_Energy_Gap_ev 9.165

PM7_Global_Hardness_ev 4.5825

PM7_Global_Softness_ev 0.2182214948172395

PM7_Chemical_Potential_ev -5.4525

PM7_Electronigativity_ev 5.4525

PM7_Back_Donation_Energy_ev -1.145625

PM7_Electrophilicity_ev 3.243835924713584

OPENEYE_Name [3-[[(2~{R})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] [(2~{R})-2,3-dihydroxypropyl] hydrogen phosphate

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

Canonical_SMILES OC[C@H](CO[P@@](=O)(OC[C@@H](CO[P@@](=O)(OC[C@@H](CO)O)O)O)O)O

InChI 1/C9H22O13P2/c10-1-7(12)3-19-23(15,16)21-5-9(14)6-22-24(17,18)20-4-8(13)2-11/h7-14H,1-6H2,(H,15,16)(H,17,18)/f/h15,17H

InChI_3D 1S/C9H22O13P2/c10-1-7(12)3-19-23(15,16)21-5-9(14)6-22-24(17,18)20-4-8(13)2-11/h7-14H,1-6H2,(H,15,16)(H,17,18)/t7-,8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,12,13,14,15,16,10,17,11,18,19,20,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(15,16,17,18)(19,20)(21,22)(23,24)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,12,13,14,15,16,17,10,18,11,19,20,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(15,17)(16,18)(19,20)(21,22)(23,24)/rA:46cCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;s5s6;;;s1;s2;s7;s8;s9;;;s3;s4;s5;s6;d10s17s19s21;d11s18s20s22;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s13;s14;s15;s16;s17;s18;/rC:;8,-6,0;2,0,0;6,-6,0;4,-2,0;4,-4,0;1,0,0;7,-6,0;4,-3,0;4,1,0;4,-7,0;-1,0,0;9,-6,0;1,1,0;7,-7,0;5,-3,0;5,0,0;3,-6,0;3,0,0;5,-6,0;4,-1,0;4,-5,0;4,0,0;4,-6,0;0,-.5,0;0,.5,0;8,-5.5,0;8,-6.5,0;2,.5,0;2,-.5,0;6,-6.5,0;6,-5.5,0;3.5,-2,0;4.5,-2,0;4.5,-4,0;3.5,-4,0;1,-.5,0;7,-5.5,0;3.5,-3,0;-1.25,-.433,0;9.25,-5.567,0;.567,1.25,0;7.433,-7.25,0;5.25,-2.567,0;5.25,.433,0;2.75,-6.433,0;

Duplicates ChEBI3121_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3121_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3121_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3121_s0.sdf

Formula	C₉H₂₂O₁₃P₂
MW	400.21
InChIKey	RCBRFGAYXGRKBS-KJQBJTEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-4.25
logP	-2.6791
PSA	232.29
MR	75.1766
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-690.00422
PM7_Total_Energy_ev	-5597.80225
PM7_Electronic_Energy_ev	-41047.4702
PM7_Dipole_Debye	6.05188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.035
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	329.2
PM7_COSMO_Volue_cubic_ang	413.38
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	10.035
PM7_Energy_Gap_ev	9.165
PM7_Global_Hardness_ev	4.5825
PM7_Global_Softness_ev	0.2182214948172395
PM7_Chemical_Potential_ev	-5.4525
PM7_Electronigativity_ev	5.4525
PM7_Back_Donation_Energy_ev	-1.145625
PM7_Electrophilicity_ev	3.243835924713584
OPENEYE_Name	[3-[[(2~{R})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] [(2~{R})-2,3-dihydroxypropyl] hydrogen phosphate
SMILES	C(C(COP(=O)(O)OCC(COP(=O)(O)OCC(CO)O)O)O)O
Canonical_SMILES	OC[C@H](CO[P@@](=O)(OC[C@@H](CO[P@@](=O)(OC[C@@H](CO)O)O)O)O)O
InChI	1/C9H22O13P2/c10-1-7(12)3-19-23(15,16)21-5-9(14)6-22-24(17,18)20-4-8(13)2-11/h7-14H,1-6H2,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C9H22O13P2/c10-1-7(12)3-19-23(15,16)21-5-9(14)6-22-24(17,18)20-4-8(13)2-11/h7-14H,1-6H2,(H,15,16)(H,17,18)/t7-,8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,12,13,14,15,16,10,17,11,18,19,20,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(15,16,17,18)(19,20)(21,22)(23,24)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,12,13,14,15,16,17,10,18,11,19,20,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(15,17)(16,18)(19,20)(21,22)(23,24)/rA:46cCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;s5s6;;;s1;s2;s7;s8;s9;;;s3;s4;s5;s6;d10s17s19s21;d11s18s20s22;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s13;s14;s15;s16;s17;s18;/rC:;8,-6,0;2,0,0;6,-6,0;4,-2,0;4,-4,0;1,0,0;7,-6,0;4,-3,0;4,1,0;4,-7,0;-1,0,0;9,-6,0;1,1,0;7,-7,0;5,-3,0;5,0,0;3,-6,0;3,0,0;5,-6,0;4,-1,0;4,-5,0;4,0,0;4,-6,0;0,-.5,0;0,.5,0;8,-5.5,0;8,-6.5,0;2,.5,0;2,-.5,0;6,-6.5,0;6,-5.5,0;3.5,-2,0;4.5,-2,0;4.5,-4,0;3.5,-4,0;1,-.5,0;7,-5.5,0;3.5,-3,0;-1.25,-.433,0;9.25,-5.567,0;.567,1.25,0;7.433,-7.25,0;5.25,-2.567,0;5.25,.433,0;2.75,-6.433,0;
Duplicates	ChEBI3121_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3121_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3121_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3121_s0.sdf