CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04681 (5000)

Formula C₁₃H₂₄O₁₁

MW 356.33

InChIKey FHNIYFZSHCGBPP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 11

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.7

logP -4.7431

PSA 178.53

MR 72.8496

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.48341

PM7_Total_Energy_ev -5168.18872

PM7_Electronic_Energy_ev -39680.00853

PM7_Dipole_Debye 5.80504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.082

PM7_LUMO_Energy_ev 0.405

PM7_COSMO_Area_square_ang 336.8

PM7_COSMO_Volue_cubic_ang 391.09

PM7_Electron_Affinity_ev -0.405

PM7_Ionization_Energy_ev 10.082

PM7_Energy_Gap_ev 10.487

PM7_Global_Hardness_ev 5.2435

PM7_Global_Softness_ev 0.19071231047964146

PM7_Chemical_Potential_ev -4.8385

PM7_Electronigativity_ev 4.8385

PM7_Back_Donation_Energy_ev -1.310875

PM7_Electrophilicity_ev 2.2323907933632117

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

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

Canonical_SMILES OC[C@H]1O[C@@H](OC)[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/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3

InChI_3D 1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9-,10-,11-,12-,13+/m1/s1

AuxInfo 1/0/N:11,12,13,7,8,3,1,2,5,6,4,10,9,21,22,18,16,17,19,20,24,14,15,23/rA:48cCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;;s7;s8;s7s9;s8s10;s1;s2;s3;s5;s6;s12;s13;s4s9;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;/rC:;2.9421,4.2843,0;-.8675,.4975,0;2.0775,4.7869,0;.8675,.4975,0;3.8125,4.7767,0;-.8675,1.5027,0;2.0834,5.7921,0;.8675,1.5027,0;3.8184,5.7819,0;4.5208,7.6545,0;-1.4725,3.1448,0;1.488,7.4377,0;0,2.0104,0;2.9539,6.2947,0;1.1236,-1.3417,0;4.0578,2.9361,0;-1.4629,-1.1481,0;2.5912,.7997,0;5.5379,5.0688,0;-1.8182,4.0831,0;1.1478,8.378,0;1.4725,3.1448,0;4.1696,6.7182,0;-.321,-.3833,0;2.6188,3.9029,0;-1.36,.5838,0;1.5855,4.8761,0;1.0376,.0273,0;3.9798,4.3055,0;-1.3597,1.4149,0;1.5907,5.7072,0;1.3597,1.4149,0;4.3101,5.6912,0;4.9889,7.4789,0;4.0527,7.8301,0;4.6964,8.1226,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.0179,7.2676,0;1.9582,7.6078,0;.9521,-1.8113,0;3.8835,2.4674,0;-1.9551,-1.2359,0;2.9122,.4164,0;5.8567,4.6836,0;-2.311,4.168,0;.6556,8.4658,0;

Duplicates DB04681

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04681.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04681.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04681.sdf

Formula	C₁₃H₂₄O₁₁
MW	356.33
InChIKey	FHNIYFZSHCGBPP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	11
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.7
logP	-4.7431
PSA	178.53
MR	72.8496
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.48341
PM7_Total_Energy_ev	-5168.18872
PM7_Electronic_Energy_ev	-39680.00853
PM7_Dipole_Debye	5.80504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.082
PM7_LUMO_Energy_ev	0.405
PM7_COSMO_Area_square_ang	336.8
PM7_COSMO_Volue_cubic_ang	391.09
PM7_Electron_Affinity_ev	-0.405
PM7_Ionization_Energy_ev	10.082
PM7_Energy_Gap_ev	10.487
PM7_Global_Hardness_ev	5.2435
PM7_Global_Softness_ev	0.19071231047964146
PM7_Chemical_Potential_ev	-4.8385
PM7_Electronigativity_ev	4.8385
PM7_Back_Donation_Energy_ev	-1.310875
PM7_Electrophilicity_ev	2.2323907933632117
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(C(OC2CO)OC)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC)[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/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3
InChI_3D	1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9-,10-,11-,12-,13+/m1/s1
AuxInfo	1/0/N:11,12,13,7,8,3,1,2,5,6,4,10,9,21,22,18,16,17,19,20,24,14,15,23/rA:48cCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;;s7;s8;s7s9;s8s10;s1;s2;s3;s5;s6;s12;s13;s4s9;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;/rC:;2.9421,4.2843,0;-.8675,.4975,0;2.0775,4.7869,0;.8675,.4975,0;3.8125,4.7767,0;-.8675,1.5027,0;2.0834,5.7921,0;.8675,1.5027,0;3.8184,5.7819,0;4.5208,7.6545,0;-1.4725,3.1448,0;1.488,7.4377,0;0,2.0104,0;2.9539,6.2947,0;1.1236,-1.3417,0;4.0578,2.9361,0;-1.4629,-1.1481,0;2.5912,.7997,0;5.5379,5.0688,0;-1.8182,4.0831,0;1.1478,8.378,0;1.4725,3.1448,0;4.1696,6.7182,0;-.321,-.3833,0;2.6188,3.9029,0;-1.36,.5838,0;1.5855,4.8761,0;1.0376,.0273,0;3.9798,4.3055,0;-1.3597,1.4149,0;1.5907,5.7072,0;1.3597,1.4149,0;4.3101,5.6912,0;4.9889,7.4789,0;4.0527,7.8301,0;4.6964,8.1226,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.0179,7.2676,0;1.9582,7.6078,0;.9521,-1.8113,0;3.8835,2.4674,0;-1.9551,-1.2359,0;2.9122,.4164,0;5.8567,4.6836,0;-2.311,4.168,0;.6556,8.4658,0;
Duplicates	DB04681
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04681.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04681.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04681.sdf