CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08288_p7 (7866)

Formula C₁₃H₂₆NO₃

MW 244.35

InChIKey GSYSEQUYQXPNHH-FCYHIXJFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 0.8798

PSA 74.17

MR 68.9029

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.99996

PM7_Total_Energy_ev -3014.70796

PM7_Electronic_Energy_ev -21962.40943

PM7_Dipole_Debye 8.3917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.844

PM7_LUMO_Energy_ev -3.733

PM7_COSMO_Area_square_ang 284.3

PM7_COSMO_Volue_cubic_ang 328.46

PM7_Electron_Affinity_ev 3.733

PM7_Ionization_Energy_ev 13.844

PM7_Energy_Gap_ev 10.111

PM7_Global_Hardness_ev 5.0555

PM7_Global_Softness_ev 0.19780437147660962

PM7_Chemical_Potential_ev -8.7885

PM7_Electronigativity_ev 8.7885

PM7_Back_Donation_Energy_ev -1.263875

PM7_Electrophilicity_ev 7.638980540994956

OPENEYE_Name [(1~{S},2~{R})-1-(cyclohexylmethyl)-2-hydroxy-3-isopropoxy-3-oxo-propyl]ammonium

SMILES C(=O)(C(C(CC1CCCCC1)[NH3+])O)OC(C)C

Canonical_SMILES [NH3+][C@H]([C@H](C(=O)OC(C)C)O)CC1CCCCC1

InChI 1/C13H25NO3/c1-9(2)17-13(16)12(15)11(14)8-10-6-4-3-5-7-10/h9-12,15H,3-8,14H2,1-2H3/p+1/fC13H26NO3/h14H/q+1

InChI_3D 1S/C13H25NO3/c1-9(2)17-13(16)12(15)11(14)8-10-6-4-3-5-7-10/h9-12,15H,3-8,14H2,1-2H3/p+1/t11-,12+/m0/s1

AuxInfo 1/1/N:8,9,2,3,4,5,6,10,13,7,12,11,1,14,16,15,17/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:43cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;;s7;s1;s10s11;s8s9;s12;d1;s11;s1s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s14;s16;s14;/rC:-3.0604,5.6431,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.9244,6.8766,0;-5.4539,5.588,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-4.6892,6.2323,0;-2.5366,3.4692,0;-2.7202,6.5835,0;-1.6513,5.5226,0;-4.0449,5.4675,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-4.2465,7.259,0;-3.6022,6.4942,0;-3.542,7.1987,0;-5.1318,5.2056,0;-5.7761,5.9704,0;-5.8363,5.2659,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-5.0113,6.6147,0;-2.2144,3.0869,0;-2.8587,3.8516,0;-1.7391,6.0148,0;-2.919,3.1471,0;

Duplicates DB08288_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08288_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08288_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08288_p7.sdf

Formula	C₁₃H₂₆NO₃
MW	244.35
InChIKey	GSYSEQUYQXPNHH-FCYHIXJFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	0.8798
PSA	74.17
MR	68.9029
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.99996
PM7_Total_Energy_ev	-3014.70796
PM7_Electronic_Energy_ev	-21962.40943
PM7_Dipole_Debye	8.3917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.844
PM7_LUMO_Energy_ev	-3.733
PM7_COSMO_Area_square_ang	284.3
PM7_COSMO_Volue_cubic_ang	328.46
PM7_Electron_Affinity_ev	3.733
PM7_Ionization_Energy_ev	13.844
PM7_Energy_Gap_ev	10.111
PM7_Global_Hardness_ev	5.0555
PM7_Global_Softness_ev	0.19780437147660962
PM7_Chemical_Potential_ev	-8.7885
PM7_Electronigativity_ev	8.7885
PM7_Back_Donation_Energy_ev	-1.263875
PM7_Electrophilicity_ev	7.638980540994956
OPENEYE_Name	[(1~{S},2~{R})-1-(cyclohexylmethyl)-2-hydroxy-3-isopropoxy-3-oxo-propyl]ammonium
SMILES	C(=O)(C(C(CC1CCCCC1)[NH3+])O)OC(C)C
Canonical_SMILES	[NH3+][C@H]([C@H](C(=O)OC(C)C)O)CC1CCCCC1
InChI	1/C13H25NO3/c1-9(2)17-13(16)12(15)11(14)8-10-6-4-3-5-7-10/h9-12,15H,3-8,14H2,1-2H3/p+1/fC13H26NO3/h14H/q+1
InChI_3D	1S/C13H25NO3/c1-9(2)17-13(16)12(15)11(14)8-10-6-4-3-5-7-10/h9-12,15H,3-8,14H2,1-2H3/p+1/t11-,12+/m0/s1
AuxInfo	1/1/N:8,9,2,3,4,5,6,10,13,7,12,11,1,14,16,15,17/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:43cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;;s7;s1;s10s11;s8s9;s12;d1;s11;s1s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s14;s16;s14;/rC:-3.0604,5.6431,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.9244,6.8766,0;-5.4539,5.588,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-4.6892,6.2323,0;-2.5366,3.4692,0;-2.7202,6.5835,0;-1.6513,5.5226,0;-4.0449,5.4675,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-4.2465,7.259,0;-3.6022,6.4942,0;-3.542,7.1987,0;-5.1318,5.2056,0;-5.7761,5.9704,0;-5.8363,5.2659,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-5.0113,6.6147,0;-2.2144,3.0869,0;-2.8587,3.8516,0;-1.7391,6.0148,0;-2.919,3.1471,0;
Duplicates	DB08288_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08288_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08288_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08288_p7.sdf