CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18394_s0 (7006)

Formula C₁₂H₂₂O₁₁

MW 342.3

InChIKey PVXPPJIGRGXGCY-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 13

Unbranched_Chain 2

Chiral_Centers 9

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 -3.81

logP -5.3956

PSA 189.53

MR 68.1574

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -471.78868

PM7_Total_Energy_ev -5019.03713

PM7_Electronic_Energy_ev -37716.32601

PM7_Dipole_Debye 3.96924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.448

PM7_LUMO_Energy_ev 1.077

PM7_COSMO_Area_square_ang 310.01

PM7_COSMO_Volue_cubic_ang 373.51

PM7_Electron_Affinity_ev -1.077

PM7_Ionization_Energy_ev 10.448

PM7_Energy_Gap_ev 11.525

PM7_Global_Hardness_ev 5.7625

PM7_Global_Softness_ev 0.1735357917570499

PM7_Chemical_Potential_ev -4.6855

PM7_Electronigativity_ev 4.6855

PM7_Back_Donation_Energy_ev -1.440625

PM7_Electrophilicity_ev 1.9048945986984815

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

SMILES C1(C(C(OC(C1O)OCC2C(C(C(O2)(CO)O)O)O)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H](OC[C@H]2O[C@@]([C@H]([C@@H]2O)O)(O)CO)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2

InChI_3D 1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12+/m1/s1

AuxInfo 1/0/N:10,11,12,6,7,2,3,1,4,5,8,9,21,22,16,17,15,18,19,20,23,13,14/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;s3;s4;s5;s6;s7;s9;s6s8;s7s9;s1;s2;s3;s4;s5;s9;s10;s12;s8s11;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;2.7006,5.8652,0;.8675,.4975,0;2.0609,6.6358,0;-.8675,1.5027,0;2.1639,5.0215,0;.8675,1.5027,0;1.1294,6.2679,0;-1.4725,3.1448,0;1.5589,3.3794,0;.1435,6.1006,0;0,2.0104,0;1.1937,5.2653,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;3.924,7.1165,0;2.5912,.7997,0;1.5976,7.522,0;.659,7.9535,0;-1.8182,4.0831,0;-.8424,5.9332,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;3.0924,5.5546,0;1.0376,.0273,0;2.4772,6.9129,0;-1.3597,1.4149,0;2.612,4.7996,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;.2272,5.6076,0;.0598,6.5935,0;.9521,-1.8113,0;-1.9551,-1.2359,0;4.4084,6.9925,0;2.9122,.4164,0;1.8655,7.9442,0;.1747,8.0779,0;-2.311,4.168,0;-1.0164,5.4645,0;

Duplicates ChEBI18394_s0;ChEBI47998;ChEBI47999;ChEBI178403_s0;ChEBI181759_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18394_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18394_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18394_s0.sdf

Formula	C₁₂H₂₂O₁₁
MW	342.3
InChIKey	PVXPPJIGRGXGCY-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	13
Unbranched_Chain	2
Chiral_Centers	9
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	-3.81
logP	-5.3956
PSA	189.53
MR	68.1574
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-471.78868
PM7_Total_Energy_ev	-5019.03713
PM7_Electronic_Energy_ev	-37716.32601
PM7_Dipole_Debye	3.96924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.448
PM7_LUMO_Energy_ev	1.077
PM7_COSMO_Area_square_ang	310.01
PM7_COSMO_Volue_cubic_ang	373.51
PM7_Electron_Affinity_ev	-1.077
PM7_Ionization_Energy_ev	10.448
PM7_Energy_Gap_ev	11.525
PM7_Global_Hardness_ev	5.7625
PM7_Global_Softness_ev	0.1735357917570499
PM7_Chemical_Potential_ev	-4.6855
PM7_Electronigativity_ev	4.6855
PM7_Back_Donation_Energy_ev	-1.440625
PM7_Electrophilicity_ev	1.9048945986984815
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxy]tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OCC2C(C(C(O2)(CO)O)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](OC[C@H]2O[C@@]([C@H]([C@@H]2O)O)(O)CO)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2
InChI_3D	1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12+/m1/s1
AuxInfo	1/0/N:10,11,12,6,7,2,3,1,4,5,8,9,21,22,16,17,15,18,19,20,23,13,14/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;s3;s4;s5;s6;s7;s9;s6s8;s7s9;s1;s2;s3;s4;s5;s9;s10;s12;s8s11;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;2.7006,5.8652,0;.8675,.4975,0;2.0609,6.6358,0;-.8675,1.5027,0;2.1639,5.0215,0;.8675,1.5027,0;1.1294,6.2679,0;-1.4725,3.1448,0;1.5589,3.3794,0;.1435,6.1006,0;0,2.0104,0;1.1937,5.2653,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;3.924,7.1165,0;2.5912,.7997,0;1.5976,7.522,0;.659,7.9535,0;-1.8182,4.0831,0;-.8424,5.9332,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;3.0924,5.5546,0;1.0376,.0273,0;2.4772,6.9129,0;-1.3597,1.4149,0;2.612,4.7996,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;.2272,5.6076,0;.0598,6.5935,0;.9521,-1.8113,0;-1.9551,-1.2359,0;4.4084,6.9925,0;2.9122,.4164,0;1.8655,7.9442,0;.1747,8.0779,0;-2.311,4.168,0;-1.0164,5.4645,0;
Duplicates	ChEBI18394_s0;ChEBI47998;ChEBI47999;ChEBI178403_s0;ChEBI181759_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18394_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18394_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18394_s0.sdf