CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07357_p0 (6791)

Formula C₁₂H₂₅NO₅

MW 263.33

InChIKey MSXUDXAZMKOOST-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 7

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 0.08

logP 0.0499

PSA 105.17

MR 66.0468

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.75513

PM7_Total_Energy_ev -3474.31283

PM7_Electronic_Energy_ev -23690.91092

PM7_Dipole_Debye 0.77958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.025

PM7_LUMO_Energy_ev 1.441

PM7_COSMO_Area_square_ang 310.78

PM7_COSMO_Volue_cubic_ang 332.21

PM7_Electron_Affinity_ev -1.441

PM7_Ionization_Energy_ev 10.025

PM7_Energy_Gap_ev 11.466

PM7_Global_Hardness_ev 5.733

PM7_Global_Softness_ev 0.1744287458573173

PM7_Chemical_Potential_ev -4.292

PM7_Electronigativity_ev 4.292

PM7_Back_Donation_Energy_ev -1.43325

PM7_Electrophilicity_ev 1.606598988313274

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

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

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

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/t8-,9+,10+,11-,12-/m1/s1

AuxInfo 1/0/N:6,8,9,10,11,12,7,4,1,2,3,5,13,17,15,16,18,14/rA:43cCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.6161,-1.2553,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates DB07357_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07357_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07357_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07357_p0.sdf

Formula	C₁₂H₂₅NO₅
MW	263.33
InChIKey	MSXUDXAZMKOOST-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	7
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	0.08
logP	0.0499
PSA	105.17
MR	66.0468
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.75513
PM7_Total_Energy_ev	-3474.31283
PM7_Electronic_Energy_ev	-23690.91092
PM7_Dipole_Debye	0.77958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.025
PM7_LUMO_Energy_ev	1.441
PM7_COSMO_Area_square_ang	310.78
PM7_COSMO_Volue_cubic_ang	332.21
PM7_Electron_Affinity_ev	-1.441
PM7_Ionization_Energy_ev	10.025
PM7_Energy_Gap_ev	11.466
PM7_Global_Hardness_ev	5.733
PM7_Global_Softness_ev	0.1744287458573173
PM7_Chemical_Potential_ev	-4.292
PM7_Electronigativity_ev	4.292
PM7_Back_Donation_Energy_ev	-1.43325
PM7_Electrophilicity_ev	1.606598988313274
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R},6~{R})-4-amino-2-hexoxy-6-(hydroxymethyl)tetrahydropyran-3,5-diol
SMILES	C1(C(C(OC(C1O)OCCCCCC)CO)O)N
Canonical_SMILES	CCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)N)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
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/t8-,9+,10+,11-,12-/m1/s1
AuxInfo	1/0/N:6,8,9,10,11,12,7,4,1,2,3,5,13,17,15,16,18,14/rA:43cCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.6161,-1.2553,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	DB07357_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07357_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07357_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07357_p0.sdf