CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02772 (3042)

Formula C₁₂H₂₂O₁₁

MW 342.3

InChIKey CZMRCDWAGMRECN-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 -3.47

logP -5.3956

PSA 189.53

MR 68.1574

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -475.35958

PM7_Total_Energy_ev -5019.00452

PM7_Electronic_Energy_ev -38950.59831

PM7_Dipole_Debye 4.88729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.363

PM7_LUMO_Energy_ev 0.763

PM7_COSMO_Area_square_ang 296.41

PM7_COSMO_Volue_cubic_ang 366.46

PM7_Electron_Affinity_ev -0.763

PM7_Ionization_Energy_ev 10.363

PM7_Energy_Gap_ev 11.126

PM7_Global_Hardness_ev 5.563

PM7_Global_Softness_ev 0.17975912277548087

PM7_Chemical_Potential_ev -4.8

PM7_Electronigativity_ev 4.8

PM7_Back_Donation_Energy_ev -1.39075

PM7_Electrophilicity_ev 2.0708250943735393

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

SMILES C1(C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)CO)CO)O)O

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

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

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

AuxInfo 1/0/N:10,11,12,6,7,2,3,1,4,5,8,9,20,21,22,16,17,15,18,19,13,14,23/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;s3;s4;s5;s6;s7;s9;s6s8;s7s9;s1;s2;s3;s4;s5;s10;s11;s12;s8s9;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;3.4168,4.3576,0;.8675,.4975,0;2.717,3.6411,0;-.8675,1.5027,0;2.95,5.2419,0;.8675,1.5027,0;1.8182,4.0831,0;-1.4725,3.1448,0;2.4796,6.9275,0;.849,4.3295,0;0,2.0104,0;1.9633,5.0772,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.5352,3.0116,0;2.5912,.7997,0;2.1836,2.7953,0;-1.8182,4.0831,0;2.2108,7.8907,0;-.1201,4.5759,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;3.8324,4.6356,0;1.0376,.0273,0;3.1095,3.3314,0;-1.3597,1.4149,0;3.4145,5.4269,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;.9521,-1.8113,0;-1.9551,-1.2359,0;5.028,3.0961,0;2.9122,.4164,0;2.4166,2.3528,0;-2.311,4.168,0;2.5607,8.2479,0;-.2557,5.0572,0;

Duplicates DB02772;DB09146_m8;DB09517_m10;DB09517_m11;DB09517_m12;DB09517_m8;DB09517_m9

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02772.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02772.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02772.sdf

Formula	C₁₂H₂₂O₁₁
MW	342.3
InChIKey	CZMRCDWAGMRECN-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	-3.47
logP	-5.3956
PSA	189.53
MR	68.1574
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-475.35958
PM7_Total_Energy_ev	-5019.00452
PM7_Electronic_Energy_ev	-38950.59831
PM7_Dipole_Debye	4.88729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.363
PM7_LUMO_Energy_ev	0.763
PM7_COSMO_Area_square_ang	296.41
PM7_COSMO_Volue_cubic_ang	366.46
PM7_Electron_Affinity_ev	-0.763
PM7_Ionization_Energy_ev	10.363
PM7_Energy_Gap_ev	11.126
PM7_Global_Hardness_ev	5.563
PM7_Global_Softness_ev	0.17975912277548087
PM7_Chemical_Potential_ev	-4.8
PM7_Electronigativity_ev	4.8
PM7_Back_Donation_Energy_ev	-1.39075
PM7_Electrophilicity_ev	2.0708250943735393
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)CO)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2
InChI_3D	1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
AuxInfo	1/0/N:10,11,12,6,7,2,3,1,4,5,8,9,20,21,22,16,17,15,18,19,13,14,23/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;s3;s4;s5;s6;s7;s9;s6s8;s7s9;s1;s2;s3;s4;s5;s10;s11;s12;s8s9;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;3.4168,4.3576,0;.8675,.4975,0;2.717,3.6411,0;-.8675,1.5027,0;2.95,5.2419,0;.8675,1.5027,0;1.8182,4.0831,0;-1.4725,3.1448,0;2.4796,6.9275,0;.849,4.3295,0;0,2.0104,0;1.9633,5.0772,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.5352,3.0116,0;2.5912,.7997,0;2.1836,2.7953,0;-1.8182,4.0831,0;2.2108,7.8907,0;-.1201,4.5759,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;3.8324,4.6356,0;1.0376,.0273,0;3.1095,3.3314,0;-1.3597,1.4149,0;3.4145,5.4269,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;.9521,-1.8113,0;-1.9551,-1.2359,0;5.028,3.0961,0;2.9122,.4164,0;2.4166,2.3528,0;-2.311,4.168,0;2.5607,8.2479,0;-.2557,5.0572,0;
Duplicates	DB02772;DB09146_m8;DB09517_m10;DB09517_m11;DB09517_m12;DB09517_m8;DB09517_m9
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02772.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02772.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02772.sdf