CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4174 (1663)

Formula C₁₂H₂₂O₁₁

MW 342.3

InChIKey GUBGYTABKSRVRQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 11

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.44

logP -5.3972

PSA 189.53

MR 68.1194

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -461.76211

PM7_Total_Energy_ev -5018.57774

PM7_Electronic_Energy_ev -37428.33479

PM7_Dipole_Debye 3.60214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.054

PM7_LUMO_Energy_ev 0.736

PM7_COSMO_Area_square_ang 316.27

PM7_COSMO_Volue_cubic_ang 372.53

PM7_Electron_Affinity_ev -0.736

PM7_Ionization_Energy_ev 10.054

PM7_Energy_Gap_ev 10.79

PM7_Global_Hardness_ev 5.395

PM7_Global_Softness_ev 0.18535681186283595

PM7_Chemical_Potential_ev -4.659

PM7_Electronigativity_ev 4.659

PM7_Back_Donation_Energy_ev -1.34875

PM7_Electrophilicity_ev 2.0117035217794252

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{S},6~{R})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol

SMILES C1(C(C(OC(C1O)OC2C(C(C(OC2CO)O)O)O)CO)O)O

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

InChI 1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2

InChI_3D 1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11-,12+/m1/s1

AuxInfo 1/0/N:11,12,7,8,3,1,2,6,5,4,9,10,21,22,17,15,16,19,18,20,14,13,23/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s6;s5;s7;s8;s7s10;s8s9;s1;s2;s3;s5;s6;s9;s11;s12;s4s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;2.6828,3.5806,0;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;3.5591,5.0781,0;.8675,1.5027,0;-1.4725,3.1448,0;1.2288,6.7339,0;0,2.0104,0;2.6946,5.5909,0;1.1236,-1.3417,0;3.7985,2.2323,0;-1.4629,-1.1481,0;2.5912,.7997,0;5.2786,4.365,0;3.9103,6.0144,0;-1.8182,4.0831,0;.8886,7.6743,0;1.2132,2.441,0;-.321,-.3833,0;2.3595,3.1991,0;-1.36,.5838,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.3314,5.0034,0;4.0508,4.9875,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7586,6.5638,0;1.6989,6.904,0;.9521,-1.8113,0;3.6242,1.7637,0;-1.9551,-1.2359,0;2.9122,.4164,0;5.5974,3.9798,0;3.5927,6.4006,0;-2.311,4.168,0;.3963,7.7621,0;

Duplicates ChEBI4174;ChEBI17057_s0;ChEBI17306_s0;ChEBI17716_s0;ChEBI18147;ChEBI18167;ChEBI25164_s0;ChEBI28085;ChEBI28676;ChEBI36217;ChEBI36218;ChEBI36219;ChEBI36224;ChEBI36226_s0;ChEBI36227;ChEBI41034;ChEBI47931_s0;ChEBI47933_s0;ChEBI47934;ChEBI47936;ChEBI47937;ChEBI59314;ChEBI59563_s0;ChEBI60876_s0;ChEBI64351_s0;ChEBI87201;ChEBI145581;ChEBI145619;ChEBI146107_s0;ChEBI146570;ChEBI146939;ChEBI148271;ChEBI150078;ChEBI150544_s0;ChEBI150654;ChEBI151923;ChEBI152047;ChEBI154052;ChEBI154133;ChEBI154595_s0;ChEBI155318_s0;ChEBI189432_m1;ChEBI546808_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4174.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4174.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4174.sdf

Formula	C₁₂H₂₂O₁₁
MW	342.3
InChIKey	GUBGYTABKSRVRQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	11
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.44
logP	-5.3972
PSA	189.53
MR	68.1194
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-461.76211
PM7_Total_Energy_ev	-5018.57774
PM7_Electronic_Energy_ev	-37428.33479
PM7_Dipole_Debye	3.60214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.054
PM7_LUMO_Energy_ev	0.736
PM7_COSMO_Area_square_ang	316.27
PM7_COSMO_Volue_cubic_ang	372.53
PM7_Electron_Affinity_ev	-0.736
PM7_Ionization_Energy_ev	10.054
PM7_Energy_Gap_ev	10.79
PM7_Global_Hardness_ev	5.395
PM7_Global_Softness_ev	0.18535681186283595
PM7_Chemical_Potential_ev	-4.659
PM7_Electronigativity_ev	4.659
PM7_Back_Donation_Energy_ev	-1.34875
PM7_Electrophilicity_ev	2.0117035217794252
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{S},6~{R})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(C(OC2CO)O)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2
InChI_3D	1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11-,12+/m1/s1
AuxInfo	1/0/N:11,12,7,8,3,1,2,6,5,4,9,10,21,22,17,15,16,19,18,20,14,13,23/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s6;s5;s7;s8;s7s10;s8s9;s1;s2;s3;s5;s6;s9;s11;s12;s4s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;2.6828,3.5806,0;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;3.5591,5.0781,0;.8675,1.5027,0;-1.4725,3.1448,0;1.2288,6.7339,0;0,2.0104,0;2.6946,5.5909,0;1.1236,-1.3417,0;3.7985,2.2323,0;-1.4629,-1.1481,0;2.5912,.7997,0;5.2786,4.365,0;3.9103,6.0144,0;-1.8182,4.0831,0;.8886,7.6743,0;1.2132,2.441,0;-.321,-.3833,0;2.3595,3.1991,0;-1.36,.5838,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.3314,5.0034,0;4.0508,4.9875,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7586,6.5638,0;1.6989,6.904,0;.9521,-1.8113,0;3.6242,1.7637,0;-1.9551,-1.2359,0;2.9122,.4164,0;5.5974,3.9798,0;3.5927,6.4006,0;-2.311,4.168,0;.3963,7.7621,0;
Duplicates	ChEBI4174;ChEBI17057_s0;ChEBI17306_s0;ChEBI17716_s0;ChEBI18147;ChEBI18167;ChEBI25164_s0;ChEBI28085;ChEBI28676;ChEBI36217;ChEBI36218;ChEBI36219;ChEBI36224;ChEBI36226_s0;ChEBI36227;ChEBI41034;ChEBI47931_s0;ChEBI47933_s0;ChEBI47934;ChEBI47936;ChEBI47937;ChEBI59314;ChEBI59563_s0;ChEBI60876_s0;ChEBI64351_s0;ChEBI87201;ChEBI145581;ChEBI145619;ChEBI146107_s0;ChEBI146570;ChEBI146939;ChEBI148271;ChEBI150078;ChEBI150544_s0;ChEBI150654;ChEBI151923;ChEBI152047;ChEBI154052;ChEBI154133;ChEBI154595_s0;ChEBI155318_s0;ChEBI189432_m1;ChEBI546808_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4174.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4174.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4174.sdf