CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08288_p0 (7865)

Formula C₁₃H₂₅NO₃

MW 243.35

InChIKey GSYSEQUYQXPNHH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 2.2969

PSA 72.55

MR 67.6452

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.89074

PM7_Total_Energy_ev -3007.72456

PM7_Electronic_Energy_ev -21525.18729

PM7_Dipole_Debye 3.40371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.72

PM7_LUMO_Energy_ev 0.649

PM7_COSMO_Area_square_ang 282.85

PM7_COSMO_Volue_cubic_ang 325.67

PM7_Electron_Affinity_ev -0.649

PM7_Ionization_Energy_ev 9.72

PM7_Energy_Gap_ev 10.369

PM7_Global_Hardness_ev 5.1845

PM7_Global_Softness_ev 0.19288263091908572

PM7_Chemical_Potential_ev -4.5355

PM7_Electronigativity_ev 4.5355

PM7_Back_Donation_Energy_ev -1.296125

PM7_Electrophilicity_ev 1.9838711785128749

OPENEYE_Name isopropyl (2~{R},3~{S})-3-amino-4-cyclohexyl-2-hydroxy-butanoate

SMILES C(=O)(C(C(CC1CCCCC1)N)O)OC(C)C

Canonical_SMILES N[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

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/t11-,12+/m0/s1

AuxInfo 1/0/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)/rA:42cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.5772,5.0695,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.4412,6.303,0;-4.9707,5.0144,0;-.6443,2.7752,0;-1.9329,4.3047,0;-1.2886,3.54,0;-4.2059,5.6587,0;-.5238,4.1843,0;-2.237,6.0099,0;-2.6977,3.6604,0;-3.5616,4.8939,0;.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;-3.7633,6.6854,0;-3.119,5.9206,0;-3.0588,6.6251,0;-4.6486,4.632,0;-5.2929,5.3968,0;-5.3531,4.6923,0;-.2619,3.0973,0;-1.0267,2.453,0;-1.5505,4.6269,0;-1.671,3.2178,0;-4.5281,6.0411,0;-.0536,4.0142,0;-.6116,4.6765,0;-3.1678,3.8305,0;

Duplicates DB08288_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08288_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08288_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08288_p0.sdf

Formula	C₁₃H₂₅NO₃
MW	243.35
InChIKey	GSYSEQUYQXPNHH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	2.2969
PSA	72.55
MR	67.6452
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.89074
PM7_Total_Energy_ev	-3007.72456
PM7_Electronic_Energy_ev	-21525.18729
PM7_Dipole_Debye	3.40371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.72
PM7_LUMO_Energy_ev	0.649
PM7_COSMO_Area_square_ang	282.85
PM7_COSMO_Volue_cubic_ang	325.67
PM7_Electron_Affinity_ev	-0.649
PM7_Ionization_Energy_ev	9.72
PM7_Energy_Gap_ev	10.369
PM7_Global_Hardness_ev	5.1845
PM7_Global_Softness_ev	0.19288263091908572
PM7_Chemical_Potential_ev	-4.5355
PM7_Electronigativity_ev	4.5355
PM7_Back_Donation_Energy_ev	-1.296125
PM7_Electrophilicity_ev	1.9838711785128749
OPENEYE_Name	isopropyl (2~{R},3~{S})-3-amino-4-cyclohexyl-2-hydroxy-butanoate
SMILES	C(=O)(C(C(CC1CCCCC1)N)O)OC(C)C
Canonical_SMILES	N[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
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/t11-,12+/m0/s1
AuxInfo	1/0/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)/rA:42cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.5772,5.0695,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.4412,6.303,0;-4.9707,5.0144,0;-.6443,2.7752,0;-1.9329,4.3047,0;-1.2886,3.54,0;-4.2059,5.6587,0;-.5238,4.1843,0;-2.237,6.0099,0;-2.6977,3.6604,0;-3.5616,4.8939,0;.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;-3.7633,6.6854,0;-3.119,5.9206,0;-3.0588,6.6251,0;-4.6486,4.632,0;-5.2929,5.3968,0;-5.3531,4.6923,0;-.2619,3.0973,0;-1.0267,2.453,0;-1.5505,4.6269,0;-1.671,3.2178,0;-4.5281,6.0411,0;-.0536,4.0142,0;-.6116,4.6765,0;-3.1678,3.8305,0;
Duplicates	DB08288_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08288_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08288_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08288_p0.sdf