CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03772 (4056)

Formula C₁₂H₂₄O₅

MW 248.32

InChIKey TXGXIVBQPNUSRY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 0.4124

PSA 79.15

MR 63.3394

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.41022

PM7_Total_Energy_ev -3274.93402

PM7_Electronic_Energy_ev -21616.68324

PM7_Dipole_Debye 1.73006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.162

PM7_LUMO_Energy_ev 1.342

PM7_COSMO_Area_square_ang 301.35

PM7_COSMO_Volue_cubic_ang 317.68

PM7_Electron_Affinity_ev -1.342

PM7_Ionization_Energy_ev 10.162

PM7_Energy_Gap_ev 11.504

PM7_Global_Hardness_ev 5.752

PM7_Global_Softness_ev 0.17385257301808066

PM7_Chemical_Potential_ev -4.41

PM7_Electronigativity_ev 4.41

PM7_Back_Donation_Energy_ev -1.438

PM7_Electrophilicity_ev 1.6905511126564674

OPENEYE_Name (2~{R},3~{R},5~{R},6~{R})-2-hexoxy-6-(hydroxymethyl)tetrahydropyran-3,5-diol

SMILES C1C(C(OC(C1O)OCCCCCC)CO)O

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

InChI 1/C12H24O5/c1-2-3-4-5-6-16-12-10(15)7-9(14)11(8-13)17-12/h9-15H,2-8H2,1H3

InChI_3D 1S/C12H24O5/c1-2-3-4-5-6-16-12-10(15)7-9(14)11(8-13)17-12/h9-15H,2-8H2,1H3/t9-,10-,11-,12-/m1/s1

AuxInfo 1/0/N:6,8,9,10,11,12,1,7,2,3,4,5,16,14,15,17,13/rA:41cCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s8;s9;s10;s11;s4s5;s2;s3;s7;s5s12;s1;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2875,8.0711,0;-1.4725,3.1448,0;2.9418,7.1327,0;2.5961,6.1944,0;2.2504,5.2561,0;1.9046,4.3177,0;1.5589,3.3794,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;.321,-.3833,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.7567,7.8982,0;2.8183,8.2439,0;3.4604,8.5403,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.411,6.9599,0;2.4726,7.3056,0;3.0652,6.0215,0;2.1269,6.3673,0;2.7195,5.0832,0;1.7812,5.4289,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates DB03772

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03772.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03772.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03772.sdf

Formula	C₁₂H₂₄O₅
MW	248.32
InChIKey	TXGXIVBQPNUSRY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	0.4124
PSA	79.15
MR	63.3394
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.41022
PM7_Total_Energy_ev	-3274.93402
PM7_Electronic_Energy_ev	-21616.68324
PM7_Dipole_Debye	1.73006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.162
PM7_LUMO_Energy_ev	1.342
PM7_COSMO_Area_square_ang	301.35
PM7_COSMO_Volue_cubic_ang	317.68
PM7_Electron_Affinity_ev	-1.342
PM7_Ionization_Energy_ev	10.162
PM7_Energy_Gap_ev	11.504
PM7_Global_Hardness_ev	5.752
PM7_Global_Softness_ev	0.17385257301808066
PM7_Chemical_Potential_ev	-4.41
PM7_Electronigativity_ev	4.41
PM7_Back_Donation_Energy_ev	-1.438
PM7_Electrophilicity_ev	1.6905511126564674
OPENEYE_Name	(2~{R},3~{R},5~{R},6~{R})-2-hexoxy-6-(hydroxymethyl)tetrahydropyran-3,5-diol
SMILES	C1C(C(OC(C1O)OCCCCCC)CO)O
Canonical_SMILES	CCCCCCO[C@@H]1O[C@H](CO)[C@@H](C[C@H]1O)O
InChI	1/C12H24O5/c1-2-3-4-5-6-16-12-10(15)7-9(14)11(8-13)17-12/h9-15H,2-8H2,1H3
InChI_3D	1S/C12H24O5/c1-2-3-4-5-6-16-12-10(15)7-9(14)11(8-13)17-12/h9-15H,2-8H2,1H3/t9-,10-,11-,12-/m1/s1
AuxInfo	1/0/N:6,8,9,10,11,12,1,7,2,3,4,5,16,14,15,17,13/rA:41cCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s8;s9;s10;s11;s4s5;s2;s3;s7;s5s12;s1;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2875,8.0711,0;-1.4725,3.1448,0;2.9418,7.1327,0;2.5961,6.1944,0;2.2504,5.2561,0;1.9046,4.3177,0;1.5589,3.3794,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;.321,-.3833,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.7567,7.8982,0;2.8183,8.2439,0;3.4604,8.5403,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.411,6.9599,0;2.4726,7.3056,0;3.0652,6.0215,0;2.1269,6.3673,0;2.7195,5.0832,0;1.7812,5.4289,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	DB03772
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03772.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03772.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03772.sdf