CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07378_p0 (6815)

Formula C₁₄H₂₉NO₅

MW 291.39

InChIKey HABUHWBZDNZBSI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 0.8301

PSA 105.17

MR 75.6608

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.71208

PM7_Total_Energy_ev -3774.41954

PM7_Electronic_Energy_ev -26916.98309

PM7_Dipole_Debye 3.23632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.771

PM7_LUMO_Energy_ev 1.182

PM7_COSMO_Area_square_ang 352.45

PM7_COSMO_Volue_cubic_ang 377.99

PM7_Electron_Affinity_ev -1.182

PM7_Ionization_Energy_ev 9.771

PM7_Energy_Gap_ev 10.953

PM7_Global_Hardness_ev 5.4765

PM7_Global_Softness_ev 0.18259837487446362

PM7_Chemical_Potential_ev -4.2945

PM7_Electronigativity_ev 4.2945

PM7_Back_Donation_Energy_ev -1.369125

PM7_Electrophilicity_ev 1.683806285949055

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R},6~{R})-4-amino-2-(hydroxymethyl)-6-octoxy-tetrahydropyran-3,5-diol

SMILES C1(C(C(OC(C1O)OCCCCCCCC)CO)O)N

Canonical_SMILES CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)N)O

InChI 1/C14H29NO5/c1-2-3-4-5-6-7-8-19-14-13(18)11(15)12(17)10(9-16)20-14/h10-14,16-18H,2-9,15H2,1H3

InChI_3D 1S/C14H29NO5/c1-2-3-4-5-6-7-8-19-14-13(18)11(15)12(17)10(9-16)20-14/h10-14,16-18H,2-9,15H2,1H3/t10-,11+,12+,13-,14-/m1/s1

AuxInfo 1/0/N:6,8,9,10,11,12,13,14,7,4,1,2,3,5,15,19,17,18,20,16/rA:49cCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s8;s9;s10;s11;s12;s13;s1;s4s5;s2;s3;s7;s5s14;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9789,9.9478,0;-1.4725,3.1448,0;3.6332,9.0094,0;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;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;3.5098,10.1206,0;4.4481,9.7749,0;4.1518,10.4169,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.1024,8.8366,0;3.164,9.1823,0;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;1.6161,-1.2553,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates DB07378_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07378_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07378_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07378_p0.sdf

Formula	C₁₄H₂₉NO₅
MW	291.39
InChIKey	HABUHWBZDNZBSI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	0.8301
PSA	105.17
MR	75.6608
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.71208
PM7_Total_Energy_ev	-3774.41954
PM7_Electronic_Energy_ev	-26916.98309
PM7_Dipole_Debye	3.23632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.771
PM7_LUMO_Energy_ev	1.182
PM7_COSMO_Area_square_ang	352.45
PM7_COSMO_Volue_cubic_ang	377.99
PM7_Electron_Affinity_ev	-1.182
PM7_Ionization_Energy_ev	9.771
PM7_Energy_Gap_ev	10.953
PM7_Global_Hardness_ev	5.4765
PM7_Global_Softness_ev	0.18259837487446362
PM7_Chemical_Potential_ev	-4.2945
PM7_Electronigativity_ev	4.2945
PM7_Back_Donation_Energy_ev	-1.369125
PM7_Electrophilicity_ev	1.683806285949055
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R},6~{R})-4-amino-2-(hydroxymethyl)-6-octoxy-tetrahydropyran-3,5-diol
SMILES	C1(C(C(OC(C1O)OCCCCCCCC)CO)O)N
Canonical_SMILES	CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)N)O
InChI	1/C14H29NO5/c1-2-3-4-5-6-7-8-19-14-13(18)11(15)12(17)10(9-16)20-14/h10-14,16-18H,2-9,15H2,1H3
InChI_3D	1S/C14H29NO5/c1-2-3-4-5-6-7-8-19-14-13(18)11(15)12(17)10(9-16)20-14/h10-14,16-18H,2-9,15H2,1H3/t10-,11+,12+,13-,14-/m1/s1
AuxInfo	1/0/N:6,8,9,10,11,12,13,14,7,4,1,2,3,5,15,19,17,18,20,16/rA:49cCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s8;s9;s10;s11;s12;s13;s1;s4s5;s2;s3;s7;s5s14;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9789,9.9478,0;-1.4725,3.1448,0;3.6332,9.0094,0;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;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;3.5098,10.1206,0;4.4481,9.7749,0;4.1518,10.4169,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.1024,8.8366,0;3.164,9.1823,0;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;1.6161,-1.2553,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	DB07378_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07378_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07378_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07378_p0.sdf