CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46706 (13674)

Formula C₈H₁₆O₄

MW 176.21

InChIKey ALVCNIYMNWSLKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

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 -0.45

logP -0.2629

PSA 58.92

MR 42.9496

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.72893

PM7_Total_Energy_ev -2379.75974

PM7_Electronic_Energy_ev -13509.47517

PM7_Dipole_Debye 1.54372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.036

PM7_LUMO_Energy_ev 1.79

PM7_COSMO_Area_square_ang 208.01

PM7_COSMO_Volue_cubic_ang 219.7

PM7_Electron_Affinity_ev -1.79

PM7_Ionization_Energy_ev 10.036

PM7_Energy_Gap_ev 11.826

PM7_Global_Hardness_ev 5.913

PM7_Global_Softness_ev 0.16911889058007779

PM7_Chemical_Potential_ev -4.123

PM7_Electronigativity_ev 4.123

PM7_Back_Donation_Energy_ev -1.47825

PM7_Electrophilicity_ev 1.4374369186538136

OPENEYE_Name (2~{S},3~{S},4~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3-methyl-tetrahydropyran-4-ol

SMILES C1C(C(C(OC1OC)CO)C)O

Canonical_SMILES CO[C@H]1C[C@@H](O)[C@@H]([C@H](O1)CO)C

InChI 1/C8H16O4/c1-5-6(10)3-8(11-2)12-7(5)4-9/h5-10H,3-4H2,1-2H3

InChI_3D 1S/C8H16O4/c1-5-6(10)3-8(11-2)12-7(5)4-9/h5-10H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1

AuxInfo 1/0/N:6,7,1,8,2,3,4,5,11,10,12,9/rA:28cCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s2;;s4;s4s5;s3;s8;s5s7;s1;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;2.5912,.7997,0;-3.5748,1.0198,0;1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;1.8182,4.0831,0;-2.5903,1.1954,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;-1.0404,1.9719,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-3.6626,1.5121,0;-4.067,.932,0;-3.487,.5276,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;1.4983,4.4674,0;

Duplicates ChEBI46706

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46706.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46706.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46706.sdf

Formula	C₈H₁₆O₄
MW	176.21
InChIKey	ALVCNIYMNWSLKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
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	-0.45
logP	-0.2629
PSA	58.92
MR	42.9496
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.72893
PM7_Total_Energy_ev	-2379.75974
PM7_Electronic_Energy_ev	-13509.47517
PM7_Dipole_Debye	1.54372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.036
PM7_LUMO_Energy_ev	1.79
PM7_COSMO_Area_square_ang	208.01
PM7_COSMO_Volue_cubic_ang	219.7
PM7_Electron_Affinity_ev	-1.79
PM7_Ionization_Energy_ev	10.036
PM7_Energy_Gap_ev	11.826
PM7_Global_Hardness_ev	5.913
PM7_Global_Softness_ev	0.16911889058007779
PM7_Chemical_Potential_ev	-4.123
PM7_Electronigativity_ev	4.123
PM7_Back_Donation_Energy_ev	-1.47825
PM7_Electrophilicity_ev	1.4374369186538136
OPENEYE_Name	(2~{S},3~{S},4~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3-methyl-tetrahydropyran-4-ol
SMILES	C1C(C(C(OC1OC)CO)C)O
Canonical_SMILES	CO[C@H]1C[C@@H](O)[C@@H]([C@H](O1)CO)C
InChI	1/C8H16O4/c1-5-6(10)3-8(11-2)12-7(5)4-9/h5-10H,3-4H2,1-2H3
InChI_3D	1S/C8H16O4/c1-5-6(10)3-8(11-2)12-7(5)4-9/h5-10H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1
AuxInfo	1/0/N:6,7,1,8,2,3,4,5,11,10,12,9/rA:28cCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s2;;s4;s4s5;s3;s8;s5s7;s1;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;2.5912,.7997,0;-3.5748,1.0198,0;1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;1.8182,4.0831,0;-2.5903,1.1954,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;-1.0404,1.9719,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-3.6626,1.5121,0;-4.067,.932,0;-3.487,.5276,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;1.4983,4.4674,0;
Duplicates	ChEBI46706
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46706.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46706.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46706.sdf