CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6060 (2655)

Formula C₆H₁₀O₄

MW 146.14

InChIKey KLDXJTOLSGUMSJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.54

logP -1.4942

PSA 58.92

MR 31.2216

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.8949

PM7_Total_Energy_ev -2052.41606

PM7_Electronic_Energy_ev -10145.30346

PM7_Dipole_Debye 3.34437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.93

PM7_LUMO_Energy_ev 1.293

PM7_COSMO_Area_square_ang 160.79

PM7_COSMO_Volue_cubic_ang 162.04

PM7_Electron_Affinity_ev -1.293

PM7_Ionization_Energy_ev 9.93

PM7_Energy_Gap_ev 11.223

PM7_Global_Hardness_ev 5.6115

PM7_Global_Softness_ev 0.17820547090795688

PM7_Chemical_Potential_ev -4.3185

PM7_Electronigativity_ev 4.3185

PM7_Back_Donation_Energy_ev -1.402875

PM7_Electrophilicity_ev 1.6617163191659985

OPENEYE_Name (3~{S},3~{a}~{R},6~{R},6~{a}~{R})-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3,6-diol

SMILES C1C(C2C(O1)C(CO2)O)O

Canonical_SMILES O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O

InChI 1/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2

InChI_3D 1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1

AuxInfo 1/0/N:1,2,5,6,3,4,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:20cCCCCCCOOOOHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1s4;s2s3;s5;s6;s1;s1;s2;s2;s3;s4;s5;s6;s9;s10;/rC:.5952,.8107,0;-2.4916,.8228,0;-.9549,.3157,0;-.9503,1.3158,0;;-1.9001,1.6292,0;.0082,1.6271,0;-1.9074,.0111,0;1.5111,-.8826,0;-3.4117,2.5111,0;.9684,1.1434,0;.9651,.4743,0;-2.8647,.4899,0;-2.8617,1.159,0;-.9573,-.1843,0;-.9491,1.8158,0;-.2057,-.4557,0;-1.6947,2.085,0;1.5086,-1.3826,0;-3.4094,3.0111,0;

Duplicates ChEBI6060

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6060.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6060.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6060.sdf

Formula	C₆H₁₀O₄
MW	146.14
InChIKey	KLDXJTOLSGUMSJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.54
logP	-1.4942
PSA	58.92
MR	31.2216
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.8949
PM7_Total_Energy_ev	-2052.41606
PM7_Electronic_Energy_ev	-10145.30346
PM7_Dipole_Debye	3.34437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.93
PM7_LUMO_Energy_ev	1.293
PM7_COSMO_Area_square_ang	160.79
PM7_COSMO_Volue_cubic_ang	162.04
PM7_Electron_Affinity_ev	-1.293
PM7_Ionization_Energy_ev	9.93
PM7_Energy_Gap_ev	11.223
PM7_Global_Hardness_ev	5.6115
PM7_Global_Softness_ev	0.17820547090795688
PM7_Chemical_Potential_ev	-4.3185
PM7_Electronigativity_ev	4.3185
PM7_Back_Donation_Energy_ev	-1.402875
PM7_Electrophilicity_ev	1.6617163191659985
OPENEYE_Name	(3~{S},3~{a}~{R},6~{R},6~{a}~{R})-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3,6-diol
SMILES	C1C(C2C(O1)C(CO2)O)O
Canonical_SMILES	O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChI	1/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2
InChI_3D	1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1
AuxInfo	1/0/N:1,2,5,6,3,4,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:20cCCCCCCOOOOHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1s4;s2s3;s5;s6;s1;s1;s2;s2;s3;s4;s5;s6;s9;s10;/rC:.5952,.8107,0;-2.4916,.8228,0;-.9549,.3157,0;-.9503,1.3158,0;;-1.9001,1.6292,0;.0082,1.6271,0;-1.9074,.0111,0;1.5111,-.8826,0;-3.4117,2.5111,0;.9684,1.1434,0;.9651,.4743,0;-2.8647,.4899,0;-2.8617,1.159,0;-.9573,-.1843,0;-.9491,1.8158,0;-.2057,-.4557,0;-1.6947,2.085,0;1.5086,-1.3826,0;-3.4094,3.0111,0;
Duplicates	ChEBI6060
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6060.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6060.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6060.sdf