CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3767 (1504)

Formula C₁₂H₂₄O₁₁

MW 344.32

InChIKey KMBKXANDSFBRCO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 11

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.75

logP -5.7596

PSA 200.53

MR 70.3482

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -485.06356

PM7_Total_Energy_ev -5046.23516

PM7_Electronic_Energy_ev -37961.08304

PM7_Dipole_Debye 3.38049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.259

PM7_LUMO_Energy_ev 1.125

PM7_COSMO_Area_square_ang 320.52

PM7_COSMO_Volue_cubic_ang 387.04

PM7_Electron_Affinity_ev -1.125

PM7_Ionization_Energy_ev 10.259

PM7_Energy_Gap_ev 11.384

PM7_Global_Hardness_ev 5.692

PM7_Global_Softness_ev 0.17568517217146873

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -1.423

PM7_Electrophilicity_ev 1.8321757730147576

OPENEYE_Name (2~{R},3~{R},4~{R})-2-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]pentane-1,2,3,4,5-pentol

SMILES C1(C(C(OC(C1O)OCC(CO)(C(C(CO)O)O)O)CO)O)O

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

InChI 1/C12H24O11/c13-1-5(16)10(20)12(21,3-15)4-22-11-9(19)8(18)7(17)6(2-14)23-11/h5-11,13-21H,1-4H2

InChI_3D 1S/C12H24O11/c13-1-5(16)10(20)12(21,3-15)4-22-11-9(19)8(18)7(17)6(2-14)23-11/h5-11,13-21H,1-4H2/t5-,6-,7+,8+,9-,10-,11+,12-/m1/s1

AuxInfo 1/0/N:7,6,8,9,10,4,2,1,3,11,5,12,18,17,19,20,15,14,16,21,22,23,13/rA:47cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;;s7;s10;s8s9s11;s4s5;s1;s2;s3;s6;s7;s8;s10;s11;s12;s5s9;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;2.9418,7.1327,0;2.843,3.972,0;1.5589,3.3794,0;2.5961,6.1944,0;2.2504,5.2561,0;1.9046,4.3177,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;3.2875,8.0711,0;3.7813,3.6263,0;3.5344,5.8487,0;1.312,5.6018,0;.9663,4.6634,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.4726,7.3056,0;3.411,6.9599,0;3.0158,4.4412,0;2.6701,3.5028,0;1.0898,3.5522,0;2.0281,3.2065,0;2.1269,6.3673,0;2.7195,5.0832,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;2.9676,8.4554,0;4.1656,3.9462,0;3.9187,6.1686,0;1.2271,6.0945,0;.582,4.3435,0;

Duplicates ChEBI3767

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3767.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3767.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3767.sdf

Formula	C₁₂H₂₄O₁₁
MW	344.32
InChIKey	KMBKXANDSFBRCO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	11
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.75
logP	-5.7596
PSA	200.53
MR	70.3482
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-485.06356
PM7_Total_Energy_ev	-5046.23516
PM7_Electronic_Energy_ev	-37961.08304
PM7_Dipole_Debye	3.38049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.259
PM7_LUMO_Energy_ev	1.125
PM7_COSMO_Area_square_ang	320.52
PM7_COSMO_Volue_cubic_ang	387.04
PM7_Electron_Affinity_ev	-1.125
PM7_Ionization_Energy_ev	10.259
PM7_Energy_Gap_ev	11.384
PM7_Global_Hardness_ev	5.692
PM7_Global_Softness_ev	0.17568517217146873
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-1.423
PM7_Electrophilicity_ev	1.8321757730147576
OPENEYE_Name	(2~{R},3~{R},4~{R})-2-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]pentane-1,2,3,4,5-pentol
SMILES	C1(C(C(OC(C1O)OCC(CO)(C(C(CO)O)O)O)CO)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@](CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)(CO)O)O)O
InChI	1/C12H24O11/c13-1-5(16)10(20)12(21,3-15)4-22-11-9(19)8(18)7(17)6(2-14)23-11/h5-11,13-21H,1-4H2
InChI_3D	1S/C12H24O11/c13-1-5(16)10(20)12(21,3-15)4-22-11-9(19)8(18)7(17)6(2-14)23-11/h5-11,13-21H,1-4H2/t5-,6-,7+,8+,9-,10-,11+,12-/m1/s1
AuxInfo	1/0/N:7,6,8,9,10,4,2,1,3,11,5,12,18,17,19,20,15,14,16,21,22,23,13/rA:47cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;;s7;s10;s8s9s11;s4s5;s1;s2;s3;s6;s7;s8;s10;s11;s12;s5s9;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;2.9418,7.1327,0;2.843,3.972,0;1.5589,3.3794,0;2.5961,6.1944,0;2.2504,5.2561,0;1.9046,4.3177,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;3.2875,8.0711,0;3.7813,3.6263,0;3.5344,5.8487,0;1.312,5.6018,0;.9663,4.6634,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.4726,7.3056,0;3.411,6.9599,0;3.0158,4.4412,0;2.6701,3.5028,0;1.0898,3.5522,0;2.0281,3.2065,0;2.1269,6.3673,0;2.7195,5.0832,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;2.9676,8.4554,0;4.1656,3.9462,0;3.9187,6.1686,0;1.2271,6.0945,0;.582,4.3435,0;
Duplicates	ChEBI3767
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3767.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3767.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3767.sdf