CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07357_p7 (6792)

Formula C₁₂H₂₆NO₅

MW 264.34

InChIKey MSXUDXAZMKOOST-WGBCSQOYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP -1.3672

PSA 106.79

MR 67.3045

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.0492

PM7_Total_Energy_ev -3481.47469

PM7_Electronic_Energy_ev -24091.66893

PM7_Dipole_Debye 17.44981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.89

PM7_LUMO_Energy_ev -3.758

PM7_COSMO_Area_square_ang 314.53

PM7_COSMO_Volue_cubic_ang 335.17

PM7_Electron_Affinity_ev 3.758

PM7_Ionization_Energy_ev 12.89

PM7_Energy_Gap_ev 9.132

PM7_Global_Hardness_ev 4.566

PM7_Global_Softness_ev 0.21901007446342532

PM7_Chemical_Potential_ev -8.324

PM7_Electronigativity_ev 8.324

PM7_Back_Donation_Energy_ev -1.1415

PM7_Electrophilicity_ev 7.587491896627244

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

SMILES C1(C(C(OC(C1O)OCCCCCC)CO)O)[NH3+]

Canonical_SMILES CCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)[NH3+])O

InChI 1/C12H25NO5/c1-2-3-4-5-6-17-12-11(16)9(13)10(15)8(7-14)18-12/h8-12,14-16H,2-7,13H2,1H3/p+1/fC12H26NO5/h13H/q+1

InChI_3D 1S/C12H25NO5/c1-2-3-4-5-6-17-12-11(16)9(13)10(15)8(7-14)18-12/h8-12,14-16H,2-7,13H2,1H3/p+1/t8-,9+,10+,11-,12-/m1/s1

AuxInfo 1/1/N:6,8,9,10,11,12,7,4,1,2,3,5,13,17,15,16,18,14/F:m/rA:44cCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s8;s9;s10;s11;s1;s4s5;s2;s3;s7;s5s12;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;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2875,8.0711,0;-1.4725,3.1448,0;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;1.1236,-1.3417,0;0,2.0104,0;-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;3.7567,7.8982,0;2.8183,8.2439,0;3.4604,8.5403,0;-1.9417,2.9719,0;-1.0033,3.3177,0;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;.7402,-1.6627,0;1.4446,-1.725,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;1.5069,-1.0206,0;

Duplicates DB07357_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07357_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07357_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07357_p7.sdf

Formula	C₁₂H₂₆NO₅
MW	264.34
InChIKey	MSXUDXAZMKOOST-WGBCSQOYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	-1.3672
PSA	106.79
MR	67.3045
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.0492
PM7_Total_Energy_ev	-3481.47469
PM7_Electronic_Energy_ev	-24091.66893
PM7_Dipole_Debye	17.44981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.89
PM7_LUMO_Energy_ev	-3.758
PM7_COSMO_Area_square_ang	314.53
PM7_COSMO_Volue_cubic_ang	335.17
PM7_Electron_Affinity_ev	3.758
PM7_Ionization_Energy_ev	12.89
PM7_Energy_Gap_ev	9.132
PM7_Global_Hardness_ev	4.566
PM7_Global_Softness_ev	0.21901007446342532
PM7_Chemical_Potential_ev	-8.324
PM7_Electronigativity_ev	8.324
PM7_Back_Donation_Energy_ev	-1.1415
PM7_Electrophilicity_ev	7.587491896627244
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-hexoxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]ammonium
SMILES	C1(C(C(OC(C1O)OCCCCCC)CO)O)[NH3+]
Canonical_SMILES	CCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)[NH3+])O
InChI	1/C12H25NO5/c1-2-3-4-5-6-17-12-11(16)9(13)10(15)8(7-14)18-12/h8-12,14-16H,2-7,13H2,1H3/p+1/fC12H26NO5/h13H/q+1
InChI_3D	1S/C12H25NO5/c1-2-3-4-5-6-17-12-11(16)9(13)10(15)8(7-14)18-12/h8-12,14-16H,2-7,13H2,1H3/p+1/t8-,9+,10+,11-,12-/m1/s1
AuxInfo	1/1/N:6,8,9,10,11,12,7,4,1,2,3,5,13,17,15,16,18,14/F:m/rA:44cCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s8;s9;s10;s11;s1;s4s5;s2;s3;s7;s5s12;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;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2875,8.0711,0;-1.4725,3.1448,0;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;1.1236,-1.3417,0;0,2.0104,0;-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;3.7567,7.8982,0;2.8183,8.2439,0;3.4604,8.5403,0;-1.9417,2.9719,0;-1.0033,3.3177,0;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;.7402,-1.6627,0;1.4446,-1.725,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;1.5069,-1.0206,0;
Duplicates	DB07357_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07357_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07357_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07357_p7.sdf