CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16527_p0 (13038)

Formula C₁₆H₂₂N₂O₃

MW 290.36

InChIKey QLGIFPJNYPWBMQ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 2.2986

PSA 58.64

MR 85.5732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.04949

PM7_Total_Energy_ev -3520.93389

PM7_Electronic_Energy_ev -24638.85595

PM7_Dipole_Debye 4.00577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -0.562

PM7_COSMO_Area_square_ang 335.12

PM7_COSMO_Volue_cubic_ang 360.92

PM7_Electron_Affinity_ev 0.562

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 8.48

PM7_Global_Hardness_ev 4.24

PM7_Global_Softness_ev 0.2358490566037736

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -1.06

PM7_Electrophilicity_ev 2.7192457547169813

OPENEYE_Name ethyl 4-[[2-(1-piperidyl)acetyl]amino]benzoate

SMILES c1cc(ccc1C(=O)OCC)NC(=O)CN2CCCCC2

Canonical_SMILES CCOC(=O)c1ccc(cc1)NC(=O)CN1CCCCC1

InChI 1/C16H22N2O3/c1-2-21-16(20)13-6-8-14(9-7-13)17-15(19)12-18-10-4-3-5-11-18/h6-9H,2-5,10-12H2,1H3,(H,17,19)/f/h17H

InChI_3D 1S/C16H22N2O3/c1-2-21-16(20)13-6-8-14(9-7-13)17-15(19)12-18-10-4-3-5-11-18/h6-9H,2-5,10-12H2,1H3,(H,17,19)

AuxInfo 1/1/N:14,16,9,10,11,1,2,3,4,12,13,15,5,6,8,7,18,17,20,19,21/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;s10;s11;;s8;s14;s12s13s15;s6s8;d7;d8;s7s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;/rC:.0015,7.0233,0;-1.7335,7.0233,0;.0015,6.0181,0;-1.7335,6.0181,0;-.866,7.5208,0;-.866,5.5104,0;-.866,8.5208,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,11.0208,0;0,3.0104,0;-1.7321,10.0208,0;0,2.0104,0;-.866,4.5104,0;0,9.0208,0;.866,4.5104,0;-1.7321,9.0208,0;.4341,7.2739,0;-2.1662,7.2739,0;.4352,5.7694,0;-2.1673,5.7694,0;.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;-2.2321,11.0208,0;-1.2321,11.0208,0;-1.7321,11.5208,0;.5,3.0104,0;-.5,3.0104,0;-1.2321,10.0208,0;-2.2321,10.0208,0;-1.299,4.2604,0;

Duplicates DB16527_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16527_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16527_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16527_p0.sdf

Formula	C₁₆H₂₂N₂O₃
MW	290.36
InChIKey	QLGIFPJNYPWBMQ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	2.2986
PSA	58.64
MR	85.5732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.04949
PM7_Total_Energy_ev	-3520.93389
PM7_Electronic_Energy_ev	-24638.85595
PM7_Dipole_Debye	4.00577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-0.562
PM7_COSMO_Area_square_ang	335.12
PM7_COSMO_Volue_cubic_ang	360.92
PM7_Electron_Affinity_ev	0.562
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	8.48
PM7_Global_Hardness_ev	4.24
PM7_Global_Softness_ev	0.2358490566037736
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-1.06
PM7_Electrophilicity_ev	2.7192457547169813
OPENEYE_Name	ethyl 4-[[2-(1-piperidyl)acetyl]amino]benzoate
SMILES	c1cc(ccc1C(=O)OCC)NC(=O)CN2CCCCC2
Canonical_SMILES	CCOC(=O)c1ccc(cc1)NC(=O)CN1CCCCC1
InChI	1/C16H22N2O3/c1-2-21-16(20)13-6-8-14(9-7-13)17-15(19)12-18-10-4-3-5-11-18/h6-9H,2-5,10-12H2,1H3,(H,17,19)/f/h17H
InChI_3D	1S/C16H22N2O3/c1-2-21-16(20)13-6-8-14(9-7-13)17-15(19)12-18-10-4-3-5-11-18/h6-9H,2-5,10-12H2,1H3,(H,17,19)
AuxInfo	1/1/N:14,16,9,10,11,1,2,3,4,12,13,15,5,6,8,7,18,17,20,19,21/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;s10;s11;;s8;s14;s12s13s15;s6s8;d7;d8;s7s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;/rC:.0015,7.0233,0;-1.7335,7.0233,0;.0015,6.0181,0;-1.7335,6.0181,0;-.866,7.5208,0;-.866,5.5104,0;-.866,8.5208,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,11.0208,0;0,3.0104,0;-1.7321,10.0208,0;0,2.0104,0;-.866,4.5104,0;0,9.0208,0;.866,4.5104,0;-1.7321,9.0208,0;.4341,7.2739,0;-2.1662,7.2739,0;.4352,5.7694,0;-2.1673,5.7694,0;.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;-2.2321,11.0208,0;-1.2321,11.0208,0;-1.7321,11.5208,0;.5,3.0104,0;-.5,3.0104,0;-1.2321,10.0208,0;-2.2321,10.0208,0;-1.299,4.2604,0;
Duplicates	DB16527_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16527_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16527_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16527_p0.sdf