CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07104_p0 (6465)

Formula C₁₇H₂₀N₂O₂

MW 284.36

InChIKey QTWBKNVNGVYTNZ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.7163

PSA 64.35

MR 84.0551

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.6538

PM7_Total_Energy_ev -3320.75592

PM7_Electronic_Energy_ev -22283.47983

PM7_Dipole_Debye 4.35726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.499

PM7_LUMO_Energy_ev -0.09

PM7_COSMO_Area_square_ang 341.05

PM7_COSMO_Volue_cubic_ang 359.56

PM7_Electron_Affinity_ev 0.09

PM7_Ionization_Energy_ev 8.499

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -4.2945

PM7_Electronigativity_ev 4.2945

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 2.193213253656796

OPENEYE_Name 4-amino-~{N}-(4-benzyloxyphenyl)butanamide

SMILES c1ccc(cc1)COc2ccc(cc2)NC(=O)CCCN

Canonical_SMILES NCCCC(=O)Nc1ccc(cc1)OCc1ccccc1

InChI 1/C17H20N2O2/c18-12-4-7-17(20)19-15-8-10-16(11-9-15)21-13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)/f/h19H

InChI_3D 1S/C17H20N2O2/c18-12-4-7-17(20)19-15-8-10-16(11-9-15)21-13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)

AuxInfo 1/1/N:1,2,3,16,4,5,15,6,7,8,9,17,14,10,11,12,13,18,19,20,21/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s13;s15;s16;s17;s11s13;d13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,4.5156,0;1.7425,6.0181,0;1.7395,4.013,0;.872,5.5155,0;0,2.0104,0;2.6071,5.5156,0;.866,4.5104,0;3.4731,7.0156,0;0,3.0104,0;4.3391,7.5156,0;5.2052,8.0156,0;6.0712,8.5156,0;6.9372,9.0156,0;3.4731,6.0156,0;2.6071,7.5156,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,4.2662,0;1.7432,6.5181,0;1.7409,3.513,0;.4397,5.7668,0;-.5,3.0104,0;.5,3.0104,0;4.0891,7.9486,0;4.5891,7.0826,0;4.9552,8.4486,0;5.4552,7.5826,0;5.8212,8.9486,0;6.3212,8.0826,0;6.9372,9.5156,0;7.3702,8.7656,0;3.9061,5.7656,0;

Duplicates DB07104_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07104_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07104_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07104_p0.sdf

Formula	C₁₇H₂₀N₂O₂
MW	284.36
InChIKey	QTWBKNVNGVYTNZ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.7163
PSA	64.35
MR	84.0551
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.6538
PM7_Total_Energy_ev	-3320.75592
PM7_Electronic_Energy_ev	-22283.47983
PM7_Dipole_Debye	4.35726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.499
PM7_LUMO_Energy_ev	-0.09
PM7_COSMO_Area_square_ang	341.05
PM7_COSMO_Volue_cubic_ang	359.56
PM7_Electron_Affinity_ev	0.09
PM7_Ionization_Energy_ev	8.499
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-4.2945
PM7_Electronigativity_ev	4.2945
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	2.193213253656796
OPENEYE_Name	4-amino-~{N}-(4-benzyloxyphenyl)butanamide
SMILES	c1ccc(cc1)COc2ccc(cc2)NC(=O)CCCN
Canonical_SMILES	NCCCC(=O)Nc1ccc(cc1)OCc1ccccc1
InChI	1/C17H20N2O2/c18-12-4-7-17(20)19-15-8-10-16(11-9-15)21-13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)/f/h19H
InChI_3D	1S/C17H20N2O2/c18-12-4-7-17(20)19-15-8-10-16(11-9-15)21-13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)
AuxInfo	1/1/N:1,2,3,16,4,5,15,6,7,8,9,17,14,10,11,12,13,18,19,20,21/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s13;s15;s16;s17;s11s13;d13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,4.5156,0;1.7425,6.0181,0;1.7395,4.013,0;.872,5.5155,0;0,2.0104,0;2.6071,5.5156,0;.866,4.5104,0;3.4731,7.0156,0;0,3.0104,0;4.3391,7.5156,0;5.2052,8.0156,0;6.0712,8.5156,0;6.9372,9.0156,0;3.4731,6.0156,0;2.6071,7.5156,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,4.2662,0;1.7432,6.5181,0;1.7409,3.513,0;.4397,5.7668,0;-.5,3.0104,0;.5,3.0104,0;4.0891,7.9486,0;4.5891,7.0826,0;4.9552,8.4486,0;5.4552,7.5826,0;5.8212,8.9486,0;6.3212,8.0826,0;6.9372,9.5156,0;7.3702,8.7656,0;3.9061,5.7656,0;
Duplicates	DB07104_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07104_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07104_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07104_p0.sdf