CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4808 (1978)

Formula C₁₂H₂₂O₁₁

MW 342.3

InChIKey DLRVVLDZNNYCBX-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 -475.14756

PM7_Total_Energy_ev -5019.2247

PM7_Electronic_Energy_ev -37135.10797

PM7_Dipole_Debye 4.56812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.269

PM7_LUMO_Energy_ev 0.921

PM7_COSMO_Area_square_ang 316.51

PM7_COSMO_Volue_cubic_ang 372.44

PM7_Electron_Affinity_ev -0.921

PM7_Ionization_Energy_ev 10.269

PM7_Energy_Gap_ev 11.19

PM7_Global_Hardness_ev 5.595

PM7_Global_Softness_ev 0.17873100983020554

PM7_Chemical_Potential_ev -4.674

PM7_Electronigativity_ev 4.674

PM7_Back_Donation_Energy_ev -1.39875

PM7_Electrophilicity_ev 1.9523034852546917

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

SMILES C1(C(C(OC(C1O)O)COC2C(C(C(C(O2)CO)O)O)O)O)O

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

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

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

AuxInfo 1/0/N:11,12,7,8,4,3,1,2,5,6,9,10,22,18,17,15,16,19,20,21,23,13,14/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s4;s3;s5;s6;s7;s8;s8s9;s7s10;s1;s2;s3;s4;s5;s6;s9;s11;s10s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;-2.4787,6.7278,0;-.8675,.4975,0;-1.4958,6.9121,0;.8675,.4975,0;-2.8161,5.7864,0;-.8437,6.1471,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1639,5.0215,0;.6821,5.2901,0;-1.4725,3.1448,0;0,2.0104,0;-1.1744,5.198,0;1.1236,-1.3417,0;-4.2042,7.0198,0;-1.4629,-1.1481,0;-2.1105,8.5506,0;2.5912,.7997,0;-3.9317,4.4381,0;1.2132,2.441,0;1.554,4.8003,0;-1.8182,4.0831,0;-.321,-.3833,0;-2.4832,7.2278,0;-1.36,.5838,0;-1.065,7.1659,0;1.0376,.0273,0;-3.2506,6.0338,0;-.526,6.5333,0;-1.3597,1.4149,0;1.3597,1.4149,0;-2.5955,4.7689,0;.927,5.726,0;.4372,4.8541,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-4.3785,7.4884,0;-1.9551,-1.2359,0;-1.7928,8.9367,0;2.9122,.4164,0;-4.4247,4.5215,0;.8933,2.8253,0;1.984,5.0554,0;

Duplicates ChEBI4808;ChEBI28053_s0;ChEBI28066_s0;ChEBI28189_s0;ChEBI36229_s0;ChEBI36230;ChEBI36231;ChEBI43620;ChEBI53445_s0;ChEBI59578_s0;ChEBI61625_s0;ChEBI61770;ChEBI61827;ChEBI62103_s0;ChEBI62357;ChEBI71422;ChEBI71552;ChEBI139100;ChEBI147720;ChEBI148838_s0;ChEBI150328;ChEBI151217;ChEBI152309;ChEBI153179;ChEBI153262;ChEBI153758;ChEBI153890_s0;ChEBI154073;ChEBI154693_s0;ChEBI155706;ChEBI155734_s0;ChEBI181906_s0;ChEBI183828

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4808.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4808.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4808.sdf

Formula	C₁₂H₂₂O₁₁
MW	342.3
InChIKey	DLRVVLDZNNYCBX-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	-475.14756
PM7_Total_Energy_ev	-5019.2247
PM7_Electronic_Energy_ev	-37135.10797
PM7_Dipole_Debye	4.56812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.269
PM7_LUMO_Energy_ev	0.921
PM7_COSMO_Area_square_ang	316.51
PM7_COSMO_Volue_cubic_ang	372.44
PM7_Electron_Affinity_ev	-0.921
PM7_Ionization_Energy_ev	10.269
PM7_Energy_Gap_ev	11.19
PM7_Global_Hardness_ev	5.595
PM7_Global_Softness_ev	0.17873100983020554
PM7_Chemical_Potential_ev	-4.674
PM7_Electronigativity_ev	4.674
PM7_Back_Donation_Energy_ev	-1.39875
PM7_Electrophilicity_ev	1.9523034852546917
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol
SMILES	C1(C(C(OC(C1O)O)COC2C(C(C(C(O2)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2
InChI_3D	1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11+,12+/m1/s1
AuxInfo	1/0/N:11,12,7,8,4,3,1,2,5,6,9,10,22,18,17,15,16,19,20,21,23,13,14/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s4;s3;s5;s6;s7;s8;s8s9;s7s10;s1;s2;s3;s4;s5;s6;s9;s11;s10s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;-2.4787,6.7278,0;-.8675,.4975,0;-1.4958,6.9121,0;.8675,.4975,0;-2.8161,5.7864,0;-.8437,6.1471,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1639,5.0215,0;.6821,5.2901,0;-1.4725,3.1448,0;0,2.0104,0;-1.1744,5.198,0;1.1236,-1.3417,0;-4.2042,7.0198,0;-1.4629,-1.1481,0;-2.1105,8.5506,0;2.5912,.7997,0;-3.9317,4.4381,0;1.2132,2.441,0;1.554,4.8003,0;-1.8182,4.0831,0;-.321,-.3833,0;-2.4832,7.2278,0;-1.36,.5838,0;-1.065,7.1659,0;1.0376,.0273,0;-3.2506,6.0338,0;-.526,6.5333,0;-1.3597,1.4149,0;1.3597,1.4149,0;-2.5955,4.7689,0;.927,5.726,0;.4372,4.8541,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-4.3785,7.4884,0;-1.9551,-1.2359,0;-1.7928,8.9367,0;2.9122,.4164,0;-4.4247,4.5215,0;.8933,2.8253,0;1.984,5.0554,0;
Duplicates	ChEBI4808;ChEBI28053_s0;ChEBI28066_s0;ChEBI28189_s0;ChEBI36229_s0;ChEBI36230;ChEBI36231;ChEBI43620;ChEBI53445_s0;ChEBI59578_s0;ChEBI61625_s0;ChEBI61770;ChEBI61827;ChEBI62103_s0;ChEBI62357;ChEBI71422;ChEBI71552;ChEBI139100;ChEBI147720;ChEBI148838_s0;ChEBI150328;ChEBI151217;ChEBI152309;ChEBI153179;ChEBI153262;ChEBI153758;ChEBI153890_s0;ChEBI154073;ChEBI154693_s0;ChEBI155706;ChEBI155734_s0;ChEBI181906_s0;ChEBI183828
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4808.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4808.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4808.sdf