CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07374_p7 (6811)

Formula C₁₄H₂₀NO₄

MW 266.32

InChIKey YKJYKKNCCRKFSL-MNKIFWHFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 1.0451

PSA 72.37

MR 74.7542

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.67679

PM7_Total_Energy_ev -3350.44045

PM7_Electronic_Energy_ev -23554.80137

PM7_Dipole_Debye 10.91481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.582

PM7_LUMO_Energy_ev -3.656

PM7_COSMO_Area_square_ang 291.73

PM7_COSMO_Volue_cubic_ang 332.65

PM7_Electron_Affinity_ev 3.656

PM7_Ionization_Energy_ev 11.582

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -7.619

PM7_Electronigativity_ev 7.619

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 7.32389111784002

OPENEYE_Name [(2~{R},3~{S},4~{S})-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-3-yl] acetate

SMILES c1cc(ccc1CC2C(C(C[NH2+]2)O)OC(=O)C)OC

Canonical_SMILES COc1ccc(cc1)C[C@H]1[NH2+]C[C@@H]([C@H]1OC(=O)C)O

InChI 1/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/p+1/fC14H20NO4/h15H/q+1

InChI_3D 1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/p+1/t12-,13+,14+/m1/s1

AuxInfo 1/1/N:12,13,1,2,3,4,14,8,7,5,6,11,9,10,15,16,17,18,19/E:(3,4)(5,6)/F:m/E:m/rA:39cCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s9;s10;s7;;s5s11;s8s11;d7;s9;s6s13;s7s10;s1;s2;s3;s4;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s17;s15;/rC:3.3152,2.6788,0;1.8135,3.5479,0;3.8187,3.5488,0;2.3171,4.4179,0;2.3151,2.6828,0;3.3222,4.4228,0;3.0202,-1.3182,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;3.998,-1.5276,0;4.8231,5.2872,0;1.8142,1.8173,0;.5008,1.5426,0;2.3498,-2.0602,0;.1814,-1.7406,0;3.8231,5.2883,0;2.7127,-.3666,0;3.5641,2.2452,0;1.3135,3.5477,0;4.3187,3.5468,0;2.0662,4.8505,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;3.8932,-2.0165,0;4.1027,-1.0387,0;4.4869,-1.6324,0;4.8226,4.7872,0;4.8236,5.7872,0;5.3231,5.2867,0;2.247,1.5668,0;1.3815,2.0678,0;.1654,1.9134,0;-.2234,-2.0341,0;.835,1.9145,0;

Duplicates DB07374_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07374_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07374_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07374_p7.sdf

Formula	C₁₄H₂₀NO₄
MW	266.32
InChIKey	YKJYKKNCCRKFSL-MNKIFWHFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	1.0451
PSA	72.37
MR	74.7542
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.67679
PM7_Total_Energy_ev	-3350.44045
PM7_Electronic_Energy_ev	-23554.80137
PM7_Dipole_Debye	10.91481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.582
PM7_LUMO_Energy_ev	-3.656
PM7_COSMO_Area_square_ang	291.73
PM7_COSMO_Volue_cubic_ang	332.65
PM7_Electron_Affinity_ev	3.656
PM7_Ionization_Energy_ev	11.582
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-7.619
PM7_Electronigativity_ev	7.619
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	7.32389111784002
OPENEYE_Name	[(2~{R},3~{S},4~{S})-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-3-yl] acetate
SMILES	c1cc(ccc1CC2C(C(C[NH2+]2)O)OC(=O)C)OC
Canonical_SMILES	COc1ccc(cc1)C[C@H]1[NH2+]C[C@@H]([C@H]1OC(=O)C)O
InChI	1/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/p+1/fC14H20NO4/h15H/q+1
InChI_3D	1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/p+1/t12-,13+,14+/m1/s1
AuxInfo	1/1/N:12,13,1,2,3,4,14,8,7,5,6,11,9,10,15,16,17,18,19/E:(3,4)(5,6)/F:m/E:m/rA:39cCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s9;s10;s7;;s5s11;s8s11;d7;s9;s6s13;s7s10;s1;s2;s3;s4;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s17;s15;/rC:3.3152,2.6788,0;1.8135,3.5479,0;3.8187,3.5488,0;2.3171,4.4179,0;2.3151,2.6828,0;3.3222,4.4228,0;3.0202,-1.3182,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;3.998,-1.5276,0;4.8231,5.2872,0;1.8142,1.8173,0;.5008,1.5426,0;2.3498,-2.0602,0;.1814,-1.7406,0;3.8231,5.2883,0;2.7127,-.3666,0;3.5641,2.2452,0;1.3135,3.5477,0;4.3187,3.5468,0;2.0662,4.8505,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;3.8932,-2.0165,0;4.1027,-1.0387,0;4.4869,-1.6324,0;4.8226,4.7872,0;4.8236,5.7872,0;5.3231,5.2867,0;2.247,1.5668,0;1.3815,2.0678,0;.1654,1.9134,0;-.2234,-2.0341,0;.835,1.9145,0;
Duplicates	DB07374_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07374_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07374_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07374_p7.sdf