CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03338 (3620)

Formula C₁₃H₂₆O₆

MW 278.34

InChIKey NIDYWHLDTIVRJT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 12

Unbranched_Chain 8

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP -0.2267

PSA 99.38

MR 69.3082

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.4885

PM7_Total_Energy_ev -3720.03663

PM7_Electronic_Energy_ev -25272.30894

PM7_Dipole_Debye 1.54017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.391

PM7_LUMO_Energy_ev 1.138

PM7_COSMO_Area_square_ang 328.85

PM7_COSMO_Volue_cubic_ang 357.11

PM7_Electron_Affinity_ev -1.138

PM7_Ionization_Energy_ev 10.391

PM7_Energy_Gap_ev 11.529

PM7_Global_Hardness_ev 5.7645

PM7_Global_Softness_ev 0.1734755833116489

PM7_Chemical_Potential_ev -4.6265

PM7_Electronigativity_ev 4.6265

PM7_Back_Donation_Energy_ev -1.441125

PM7_Electrophilicity_ev 1.8565792566571255

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2-heptoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1(C(C(OC(C1O)OCCCCCCC)CO)O)O

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

InChI 1/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3

InChI_3D 1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/m1/s1

AuxInfo 1/0/N:6,8,9,10,11,12,13,7,4,2,1,3,5,18,16,15,17,19,14/rA:45cCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s8;s9;s10;s11;s12;s4s5;s1;s2;s3;s7;s5s13;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.6332,9.0094,0;-1.4725,3.1448,0;3.2875,8.0711,0;2.9418,7.1327,0;2.5961,6.1944,0;2.2504,5.2561,0;1.9046,4.3177,0;1.5589,3.3794,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.164,9.1823,0;4.1024,8.8366,0;3.8061,9.4786,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.7567,7.8982,0;2.8183,8.2439,0;3.411,6.9599,0;2.4726,7.3056,0;3.0652,6.0215,0;2.1269,6.3673,0;2.7195,5.0832,0;1.7812,5.4289,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates DB03338

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03338.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03338.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03338.sdf

Formula	C₁₃H₂₆O₆
MW	278.34
InChIKey	NIDYWHLDTIVRJT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	12
Unbranched_Chain	8
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	-0.2267
PSA	99.38
MR	69.3082
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.4885
PM7_Total_Energy_ev	-3720.03663
PM7_Electronic_Energy_ev	-25272.30894
PM7_Dipole_Debye	1.54017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.391
PM7_LUMO_Energy_ev	1.138
PM7_COSMO_Area_square_ang	328.85
PM7_COSMO_Volue_cubic_ang	357.11
PM7_Electron_Affinity_ev	-1.138
PM7_Ionization_Energy_ev	10.391
PM7_Energy_Gap_ev	11.529
PM7_Global_Hardness_ev	5.7645
PM7_Global_Softness_ev	0.1734755833116489
PM7_Chemical_Potential_ev	-4.6265
PM7_Electronigativity_ev	4.6265
PM7_Back_Donation_Energy_ev	-1.441125
PM7_Electrophilicity_ev	1.8565792566571255
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-heptoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OCCCCCCC)CO)O)O
Canonical_SMILES	CCCCCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3
InChI_3D	1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/m1/s1
AuxInfo	1/0/N:6,8,9,10,11,12,13,7,4,2,1,3,5,18,16,15,17,19,14/rA:45cCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s8;s9;s10;s11;s12;s4s5;s1;s2;s3;s7;s5s13;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.6332,9.0094,0;-1.4725,3.1448,0;3.2875,8.0711,0;2.9418,7.1327,0;2.5961,6.1944,0;2.2504,5.2561,0;1.9046,4.3177,0;1.5589,3.3794,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.164,9.1823,0;4.1024,8.8366,0;3.8061,9.4786,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.7567,7.8982,0;2.8183,8.2439,0;3.411,6.9599,0;2.4726,7.3056,0;3.0652,6.0215,0;2.1269,6.3673,0;2.7195,5.0832,0;1.7812,5.4289,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	DB03338
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03338.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03338.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03338.sdf