CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27527 (7655)

Formula C₁₂H₂₄O₁₁

MW 344.32

InChIKey PYZZIILDSAJNLZ-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 3

Chiral_Centers 9

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 -4.95

logP -5.7612

PSA 200.53

MR 70.3102

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -484.70919

PM7_Total_Energy_ev -5046.32277

PM7_Electronic_Energy_ev -35480.93138

PM7_Dipole_Debye 4.49784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.586

PM7_LUMO_Energy_ev 1.11

PM7_COSMO_Area_square_ang 340.31

PM7_COSMO_Volue_cubic_ang 386.69

PM7_Electron_Affinity_ev -1.11

PM7_Ionization_Energy_ev 10.586

PM7_Energy_Gap_ev 11.696

PM7_Global_Hardness_ev 5.848

PM7_Global_Softness_ev 0.17099863201094392

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -1.462

PM7_Electrophilicity_ev 1.919343707250342

OPENEYE_Name (2~{R},3~{R},4~{R},5~{S})-6-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxy]hexane-1,2,3,4,5-pentol

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

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

InChI 1/C12H24O11/c13-1-4(14)7(16)8(17)5(15)2-22-3-6-9(18)10(19)11(20)12(21)23-6/h4-21H,1-3H2

InChI_3D 1S/C12H24O11/c13-1-4(14)7(16)8(17)5(15)2-22-3-6-9(18)10(19)11(20)12(21)23-6/h4-21H,1-3H2/t4-,5+,6-,7-,8-,9+,10+,11-,12+/m1/s1

AuxInfo 1/0/N:7,8,6,9,10,4,11,12,2,1,3,5,18,19,20,21,22,15,14,16,17,23,13/rA:47cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s7;s8;s9;s10s11;s4s5;s1;s2;s3;s5;s7;s9;s10;s11;s12;s6s8;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;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;-3.8925,9.7132,0;-2.1639,5.0215,0;-3.5468,8.7748,0;-2.5096,5.9598,0;-3.2011,7.8365,0;-2.8554,6.8982,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-4.2382,10.6515,0;-2.6084,9.1205,0;-3.448,5.6141,0;-4.1394,7.4908,0;-1.917,7.2439,0;-1.8182,4.0831,0;-.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;-4.3617,9.5403,0;-3.4233,9.886,0;-1.6948,5.1943,0;-2.6331,4.8486,0;-4.016,8.602,0;-2.0405,6.1327,0;-2.7319,8.0094,0;-3.3245,6.7253,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;-4.731,10.7364,0;-2.5236,9.6133,0;-3.5329,5.1214,0;-4.5237,7.8107,0;-1.5327,6.924,0;

Duplicates ChEBI27527

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27527.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27527.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27527.sdf

Formula	C₁₂H₂₄O₁₁
MW	344.32
InChIKey	PYZZIILDSAJNLZ-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	3
Chiral_Centers	9
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	-4.95
logP	-5.7612
PSA	200.53
MR	70.3102
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-484.70919
PM7_Total_Energy_ev	-5046.32277
PM7_Electronic_Energy_ev	-35480.93138
PM7_Dipole_Debye	4.49784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.586
PM7_LUMO_Energy_ev	1.11
PM7_COSMO_Area_square_ang	340.31
PM7_COSMO_Volue_cubic_ang	386.69
PM7_Electron_Affinity_ev	-1.11
PM7_Ionization_Energy_ev	10.586
PM7_Energy_Gap_ev	11.696
PM7_Global_Hardness_ev	5.848
PM7_Global_Softness_ev	0.17099863201094392
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-1.462
PM7_Electrophilicity_ev	1.919343707250342
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S})-6-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxy]hexane-1,2,3,4,5-pentol
SMILES	C1(C(C(OC(C1O)O)COCC(C(C(C(CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](COC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O
InChI	1/C12H24O11/c13-1-4(14)7(16)8(17)5(15)2-22-3-6-9(18)10(19)11(20)12(21)23-6/h4-21H,1-3H2
InChI_3D	1S/C12H24O11/c13-1-4(14)7(16)8(17)5(15)2-22-3-6-9(18)10(19)11(20)12(21)23-6/h4-21H,1-3H2/t4-,5+,6-,7-,8-,9+,10+,11-,12+/m1/s1
AuxInfo	1/0/N:7,8,6,9,10,4,11,12,2,1,3,5,18,19,20,21,22,15,14,16,17,23,13/rA:47cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s7;s8;s9;s10s11;s4s5;s1;s2;s3;s5;s7;s9;s10;s11;s12;s6s8;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;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;-3.8925,9.7132,0;-2.1639,5.0215,0;-3.5468,8.7748,0;-2.5096,5.9598,0;-3.2011,7.8365,0;-2.8554,6.8982,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-4.2382,10.6515,0;-2.6084,9.1205,0;-3.448,5.6141,0;-4.1394,7.4908,0;-1.917,7.2439,0;-1.8182,4.0831,0;-.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;-4.3617,9.5403,0;-3.4233,9.886,0;-1.6948,5.1943,0;-2.6331,4.8486,0;-4.016,8.602,0;-2.0405,6.1327,0;-2.7319,8.0094,0;-3.3245,6.7253,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;-4.731,10.7364,0;-2.5236,9.6133,0;-3.5329,5.1214,0;-4.5237,7.8107,0;-1.5327,6.924,0;
Duplicates	ChEBI27527
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27527.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27527.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27527.sdf