CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07374_p0 (6810)

Formula C₁₄H₁₉NO₄

MW 265.31

InChIKey YKJYKKNCCRKFSL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 0.8309

PSA 67.79

MR 73.7915

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.88639

PM7_Total_Energy_ev -3343.29405

PM7_Electronic_Energy_ev -23105.91826

PM7_Dipole_Debye 4.08606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev 0.168

PM7_COSMO_Area_square_ang 291.12

PM7_COSMO_Volue_cubic_ang 329.14

PM7_Electron_Affinity_ev -0.168

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 9.016

PM7_Global_Hardness_ev 4.508

PM7_Global_Softness_ev 0.22182786157941436

PM7_Chemical_Potential_ev -4.34

PM7_Electronigativity_ev 4.34

PM7_Back_Donation_Energy_ev -1.127

PM7_Electrophilicity_ev 2.0891304347826085

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

SMILES c1cc(ccc1CC2C(C(CN2)O)OC(=O)C)OC

Canonical_SMILES COc1ccc(cc1)C[C@H]1NC[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

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/t12-,13+,14+/m1/s1

AuxInfo 1/0/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)/rA:38cCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/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;/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;.5,2.0426,0;-.2234,-2.0341,0;

Duplicates DB07374_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07374_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07374_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07374_p0.sdf

Formula	C₁₄H₁₉NO₄
MW	265.31
InChIKey	YKJYKKNCCRKFSL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	0.8309
PSA	67.79
MR	73.7915
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.88639
PM7_Total_Energy_ev	-3343.29405
PM7_Electronic_Energy_ev	-23105.91826
PM7_Dipole_Debye	4.08606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	0.168
PM7_COSMO_Area_square_ang	291.12
PM7_COSMO_Volue_cubic_ang	329.14
PM7_Electron_Affinity_ev	-0.168
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	9.016
PM7_Global_Hardness_ev	4.508
PM7_Global_Softness_ev	0.22182786157941436
PM7_Chemical_Potential_ev	-4.34
PM7_Electronigativity_ev	4.34
PM7_Back_Donation_Energy_ev	-1.127
PM7_Electrophilicity_ev	2.0891304347826085
OPENEYE_Name	[(2~{R},3~{S},4~{S})-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
SMILES	c1cc(ccc1CC2C(C(CN2)O)OC(=O)C)OC
Canonical_SMILES	COc1ccc(cc1)C[C@H]1NC[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
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/t12-,13+,14+/m1/s1
AuxInfo	1/0/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)/rA:38cCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/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;/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;.5,2.0426,0;-.2234,-2.0341,0;
Duplicates	DB07374_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07374_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07374_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07374_p0.sdf