CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4188_s0 (1664)

Formula C₇H₁₆O₁₃P₂

MW 370.14

InChIKey LMTGTTLGDUACSJ-XGKPEAOUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 13

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -4.03

logP -3.6265

PSA 243.29

MR 63.5254

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -691.56684

PM7_Total_Energy_ev -5271.81318

PM7_Electronic_Energy_ev -33941.17773

PM7_Dipole_Debye 5.72003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.26

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 318.29

PM7_COSMO_Volue_cubic_ang 351.12

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 10.26

PM7_Energy_Gap_ev 9.15

PM7_Global_Hardness_ev 4.575

PM7_Global_Softness_ev 0.2185792349726776

PM7_Chemical_Potential_ev -5.685

PM7_Electronigativity_ev 5.685

PM7_Back_Donation_Energy_ev -1.14375

PM7_Electrophilicity_ev 3.532155737704918

OPENEYE_Name [(2~{R})-2-hydroxy-2-[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-phosphonooxy-tetrahydropyran-2-yl]ethyl] dihydrogen phosphate

SMILES C1(C(C(OC(C1O)OP(=O)(O)O)C(COP(=O)(O)O)O)O)O

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

InChI 1/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/f/h12-13,15-16H

InChI_3D 1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/t2-,3+,4+,5+,6-,7+/m1/s1

AuxInfo 1/1/N:6,7,1,2,3,4,5,14,11,12,13,9,17,18,8,15,16,20,10,19,22,21/E:(12,13,14)(15,16,17)/F:6,7,1,2,3,4,5,14,11,12,13,17,18,9,15,16,8,20,10,19,22,21/E:(12,13)(15,16)/rA:38cCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4s6;;;s4s5;s1;s2;s3;s7;;;;;s5;s6;d8s15s16s19;d9s17s18s20;s1;s2;s3;s4;s5;s6;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5748,1.0198,0;-2.5903,1.1954,0;1.9046,4.3177,0;-6.5282,.4931,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.7659,2.1799,0;2.4973,3.0337,0;.6206,3.7251,0;-5.3681,-.3158,0;-5.7193,1.6531,0;1.2132,2.441,0;-4.5592,.8443,0;1.5589,3.3794,0;-5.5437,.6687,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-3.6626,1.5121,0;-3.487,.5276,0;-2.5025,.7032,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.3835,2.502,0;2.8816,3.3536,0;.2363,3.4052,0;-5.7505,-.6379,0;-5.3369,1.9753,0;

Duplicates ChEBI4188_s0;ChEBI60205;ChEBI60206

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4188_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4188_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4188_s0.sdf

Formula	C₇H₁₆O₁₃P₂
MW	370.14
InChIKey	LMTGTTLGDUACSJ-XGKPEAOUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	13
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-4.03
logP	-3.6265
PSA	243.29
MR	63.5254
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-691.56684
PM7_Total_Energy_ev	-5271.81318
PM7_Electronic_Energy_ev	-33941.17773
PM7_Dipole_Debye	5.72003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.26
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	318.29
PM7_COSMO_Volue_cubic_ang	351.12
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	10.26
PM7_Energy_Gap_ev	9.15
PM7_Global_Hardness_ev	4.575
PM7_Global_Softness_ev	0.2185792349726776
PM7_Chemical_Potential_ev	-5.685
PM7_Electronigativity_ev	5.685
PM7_Back_Donation_Energy_ev	-1.14375
PM7_Electrophilicity_ev	3.532155737704918
OPENEYE_Name	[(2~{R})-2-hydroxy-2-[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-phosphonooxy-tetrahydropyran-2-yl]ethyl] dihydrogen phosphate
SMILES	C1(C(C(OC(C1O)OP(=O)(O)O)C(COP(=O)(O)O)O)O)O
Canonical_SMILES	O[C@@H]([C@H]1O[C@@H](OP(=O)(O)O)[C@H]([C@H]([C@@H]1O)O)O)COP(=O)(O)O
InChI	1/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/f/h12-13,15-16H
InChI_3D	1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/t2-,3+,4+,5+,6-,7+/m1/s1
AuxInfo	1/1/N:6,7,1,2,3,4,5,14,11,12,13,9,17,18,8,15,16,20,10,19,22,21/E:(12,13,14)(15,16,17)/F:6,7,1,2,3,4,5,14,11,12,13,17,18,9,15,16,8,20,10,19,22,21/E:(12,13)(15,16)/rA:38cCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4s6;;;s4s5;s1;s2;s3;s7;;;;;s5;s6;d8s15s16s19;d9s17s18s20;s1;s2;s3;s4;s5;s6;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5748,1.0198,0;-2.5903,1.1954,0;1.9046,4.3177,0;-6.5282,.4931,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.7659,2.1799,0;2.4973,3.0337,0;.6206,3.7251,0;-5.3681,-.3158,0;-5.7193,1.6531,0;1.2132,2.441,0;-4.5592,.8443,0;1.5589,3.3794,0;-5.5437,.6687,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-3.6626,1.5121,0;-3.487,.5276,0;-2.5025,.7032,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.3835,2.502,0;2.8816,3.3536,0;.2363,3.4052,0;-5.7505,-.6379,0;-5.3369,1.9753,0;
Duplicates	ChEBI4188_s0;ChEBI60205;ChEBI60206
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4188_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4188_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4188_s0.sdf