CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02161_p0 (2424)

Formula C₁₆H₂₁NO₃

MW 275.35

InChIKey ZTVIKZXZYLEVOL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 1.8263

PSA 49.77

MR 79.7008

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.38262

PM7_Total_Energy_ev -3320.78202

PM7_Electronic_Energy_ev -24486.77687

PM7_Dipole_Debye 3.71982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.028

PM7_LUMO_Energy_ev 0.004

PM7_COSMO_Area_square_ang 297.12

PM7_COSMO_Volue_cubic_ang 343.46

PM7_Electron_Affinity_ev -0.004

PM7_Ionization_Energy_ev 9.028

PM7_Energy_Gap_ev 9.032

PM7_Global_Hardness_ev 4.516

PM7_Global_Softness_ev 0.22143489813994685

PM7_Chemical_Potential_ev -4.512

PM7_Electronigativity_ev 4.512

PM7_Back_Donation_Energy_ev -1.129

PM7_Electrophilicity_ev 2.254001771479185

OPENEYE_Name [(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2~{R})-2-hydroxy-2-phenyl-acetate

SMILES c1ccc(cc1)C(C(=O)OC2CC3CCC(C2)N3C)O

Canonical_SMILES O[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C

InChI 1/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3

InChI_3D 1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14-,15-/m1/s1

AuxInfo 1/0/N:15,1,2,3,4,5,8,9,10,11,6,12,13,14,16,7,17,19,18,20/E:(3,4)(5,6)(7,8)(9,10)(12,13)/rA:41cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s8s10;s9s11;s10s11;;s6s7;s12s13s15;d7;s16;s7s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s19;/rC:5.578,-.0108,0;4.9504,-.7894,0;5.2231,.9241,0;3.9577,-.6314,0;4.2304,1.0821,0;3.5926,.3051,0;1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.0701,4.8241,0;2.605,.4623,0;-1.9728,3.8288,0;1.2598,1.5533,0;2.4479,-.5252,0;.9876,-.1572,0;6.0718,-.0894,0;5.1299,-1.256,0;5.5386,1.312,0;3.6438,-1.0206,0;4.0529,1.5495,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;2.6836,.9561,0;1.9809,-.7041,0;

Duplicates DB02161_p0;DB11181_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02161_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02161_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02161_p0.sdf

Formula	C₁₆H₂₁NO₃
MW	275.35
InChIKey	ZTVIKZXZYLEVOL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	1.8263
PSA	49.77
MR	79.7008
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.38262
PM7_Total_Energy_ev	-3320.78202
PM7_Electronic_Energy_ev	-24486.77687
PM7_Dipole_Debye	3.71982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.028
PM7_LUMO_Energy_ev	0.004
PM7_COSMO_Area_square_ang	297.12
PM7_COSMO_Volue_cubic_ang	343.46
PM7_Electron_Affinity_ev	-0.004
PM7_Ionization_Energy_ev	9.028
PM7_Energy_Gap_ev	9.032
PM7_Global_Hardness_ev	4.516
PM7_Global_Softness_ev	0.22143489813994685
PM7_Chemical_Potential_ev	-4.512
PM7_Electronigativity_ev	4.512
PM7_Back_Donation_Energy_ev	-1.129
PM7_Electrophilicity_ev	2.254001771479185
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2~{R})-2-hydroxy-2-phenyl-acetate
SMILES	c1ccc(cc1)C(C(=O)OC2CC3CCC(C2)N3C)O
Canonical_SMILES	O[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C
InChI	1/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3
InChI_3D	1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14-,15-/m1/s1
AuxInfo	1/0/N:15,1,2,3,4,5,8,9,10,11,6,12,13,14,16,7,17,19,18,20/E:(3,4)(5,6)(7,8)(9,10)(12,13)/rA:41cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s8s10;s9s11;s10s11;;s6s7;s12s13s15;d7;s16;s7s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s19;/rC:5.578,-.0108,0;4.9504,-.7894,0;5.2231,.9241,0;3.9577,-.6314,0;4.2304,1.0821,0;3.5926,.3051,0;1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.0701,4.8241,0;2.605,.4623,0;-1.9728,3.8288,0;1.2598,1.5533,0;2.4479,-.5252,0;.9876,-.1572,0;6.0718,-.0894,0;5.1299,-1.256,0;5.5386,1.312,0;3.6438,-1.0206,0;4.0529,1.5495,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;2.6836,.9561,0;1.9809,-.7041,0;
Duplicates	DB02161_p0;DB11181_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02161_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02161_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02161_p0.sdf