CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07099_p0 (6457)

Formula C₁₅H₁₆N₂O₂

MW 256.3

InChIKey YJPUATSIKWOSST-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

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 1.85

logP 2.9361

PSA 64.35

MR 74.4411

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.60143

PM7_Total_Energy_ev -3020.83419

PM7_Electronic_Energy_ev -19177.98265

PM7_Dipole_Debye 4.65005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -0.117

PM7_COSMO_Area_square_ang 301.71

PM7_COSMO_Volue_cubic_ang 313.46

PM7_Electron_Affinity_ev 0.117

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 8.471

PM7_Global_Hardness_ev 4.2355

PM7_Global_Softness_ev 0.23609963404556722

PM7_Chemical_Potential_ev -4.3525

PM7_Electronigativity_ev 4.3525

PM7_Back_Donation_Energy_ev -1.058875

PM7_Electrophilicity_ev 2.236365983945225

OPENEYE_Name 2-amino-~{N}-(4-benzyloxyphenyl)acetamide

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

Canonical_SMILES NCC(=O)Nc1ccc(cc1)OCc1ccccc1

InChI 1/C15H16N2O2/c16-10-15(18)17-13-6-8-14(9-7-13)19-11-12-4-2-1-3-5-12/h1-9H,10-11,16H2,(H,17,18)/f/h17H

InChI_3D 1S/C15H16N2O2/c16-10-15(18)17-13-6-8-14(9-7-13)19-11-12-4-2-1-3-5-12/h1-9H,10-11,16H2,(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,15,14,10,11,12,13,16,17,18,19/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s13;s15;s11s13;d13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;/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;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;5.2052,8.5156,0;5.6382,7.7656,0;3.9061,5.7656,0;

Duplicates DB07099_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07099_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07099_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07099_p0.sdf

Formula	C₁₅H₁₆N₂O₂
MW	256.3
InChIKey	YJPUATSIKWOSST-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
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	1.85
logP	2.9361
PSA	64.35
MR	74.4411
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.60143
PM7_Total_Energy_ev	-3020.83419
PM7_Electronic_Energy_ev	-19177.98265
PM7_Dipole_Debye	4.65005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-0.117
PM7_COSMO_Area_square_ang	301.71
PM7_COSMO_Volue_cubic_ang	313.46
PM7_Electron_Affinity_ev	0.117
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	8.471
PM7_Global_Hardness_ev	4.2355
PM7_Global_Softness_ev	0.23609963404556722
PM7_Chemical_Potential_ev	-4.3525
PM7_Electronigativity_ev	4.3525
PM7_Back_Donation_Energy_ev	-1.058875
PM7_Electrophilicity_ev	2.236365983945225
OPENEYE_Name	2-amino-~{N}-(4-benzyloxyphenyl)acetamide
SMILES	c1ccc(cc1)COc2ccc(cc2)NC(=O)CN
Canonical_SMILES	NCC(=O)Nc1ccc(cc1)OCc1ccccc1
InChI	1/C15H16N2O2/c16-10-15(18)17-13-6-8-14(9-7-13)19-11-12-4-2-1-3-5-12/h1-9H,10-11,16H2,(H,17,18)/f/h17H
InChI_3D	1S/C15H16N2O2/c16-10-15(18)17-13-6-8-14(9-7-13)19-11-12-4-2-1-3-5-12/h1-9H,10-11,16H2,(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,15,14,10,11,12,13,16,17,18,19/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s13;s15;s11s13;d13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;/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;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;5.2052,8.5156,0;5.6382,7.7656,0;3.9061,5.7656,0;
Duplicates	DB07099_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07099_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07099_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07099_p0.sdf