CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16058 (5370)

Formula C₇H₁₂O₆

MW 192.17

InChIKey VKPFEZAOAAZDPP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.24

logP -2.9723

PSA 107.22

MR 39.5812

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.73382

PM7_Total_Energy_ev -2793.01128

PM7_Electronic_Energy_ev -15572.06648

PM7_Dipole_Debye 4.89546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.856

PM7_LUMO_Energy_ev 0.049

PM7_COSMO_Area_square_ang 195.61

PM7_COSMO_Volue_cubic_ang 211.26

PM7_Electron_Affinity_ev -0.049

PM7_Ionization_Energy_ev 9.856

PM7_Energy_Gap_ev 9.905

PM7_Global_Hardness_ev 4.9525

PM7_Global_Softness_ev 0.20191822311963656

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -1.238125

PM7_Electrophilicity_ev 2.427492402826855

OPENEYE_Name (2~{R},3~{R},4~{R},5~{S},6~{R})-2,3,4,6-tetrahydroxy-5-methoxy-cyclohexanone

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

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

InChI 1/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-3,5-9,11-12H,1H3

InChI_3D 1S/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-3,5-9,11-12H,1H3/t2-,3+,5-,6+,7+/m1/s1

AuxInfo 1/0/N:7,2,4,1,6,3,5,9,11,8,12,10,13/rA:25cCCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;d1;s2;s3;s4;s6;s5s7;s2;s3;s4;s5;s6;s7;s7;s7;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.8182,4.0831,0;0,-1,0;-1.2077,-.4429,0;2.5912,.7997,0;-2.5903,1.1954,0;-1.1275,3.3488,0;1.4725,3.1448,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.349,4.256,0;2.2874,3.9103,0;1.9911,4.5523,0;-1.6999,-.5306,0;2.9122,.4164,0;-2.9125,1.5778,0;-.9574,3.8189,0;

Duplicates ChEBI16058

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16058.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16058.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16058.sdf

Formula	C₇H₁₂O₆
MW	192.17
InChIKey	VKPFEZAOAAZDPP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.24
logP	-2.9723
PSA	107.22
MR	39.5812
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.73382
PM7_Total_Energy_ev	-2793.01128
PM7_Electronic_Energy_ev	-15572.06648
PM7_Dipole_Debye	4.89546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.856
PM7_LUMO_Energy_ev	0.049
PM7_COSMO_Area_square_ang	195.61
PM7_COSMO_Volue_cubic_ang	211.26
PM7_Electron_Affinity_ev	-0.049
PM7_Ionization_Energy_ev	9.856
PM7_Energy_Gap_ev	9.905
PM7_Global_Hardness_ev	4.9525
PM7_Global_Softness_ev	0.20191822311963656
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-1.238125
PM7_Electrophilicity_ev	2.427492402826855
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S},6~{R})-2,3,4,6-tetrahydroxy-5-methoxy-cyclohexanone
SMILES	C1(=O)C(C(C(C(C1O)OC)O)O)O
Canonical_SMILES	CO[C@H]1[C@H](O)[C@@H](O)[C@H](C(=O)[C@@H]1O)O
InChI	1/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-3,5-9,11-12H,1H3
InChI_3D	1S/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-3,5-9,11-12H,1H3/t2-,3+,5-,6+,7+/m1/s1
AuxInfo	1/0/N:7,2,4,1,6,3,5,9,11,8,12,10,13/rA:25cCCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;d1;s2;s3;s4;s6;s5s7;s2;s3;s4;s5;s6;s7;s7;s7;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.8182,4.0831,0;0,-1,0;-1.2077,-.4429,0;2.5912,.7997,0;-2.5903,1.1954,0;-1.1275,3.3488,0;1.4725,3.1448,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.349,4.256,0;2.2874,3.9103,0;1.9911,4.5523,0;-1.6999,-.5306,0;2.9122,.4164,0;-2.9125,1.5778,0;-.9574,3.8189,0;
Duplicates	ChEBI16058
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16058.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16058.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16058.sdf