CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01065 (1246)

Formula C₁₃H₁₆N₂O₂

MW 232.28

InChIKey DRLFMBDRBRZALE-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.246

PSA 54.12

MR 67.1794

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.17158

PM7_Total_Energy_ev -2775.66769

PM7_Electronic_Energy_ev -18446.07754

PM7_Dipole_Debye 4.6427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.267

PM7_LUMO_Energy_ev -0.222

PM7_COSMO_Area_square_ang 256.84

PM7_COSMO_Volue_cubic_ang 291.62

PM7_Electron_Affinity_ev 0.222

PM7_Ionization_Energy_ev 8.267

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -4.2445

PM7_Electronigativity_ev 4.2445

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 2.2393760410192667

OPENEYE_Name ~{N}-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]acetamide

SMILES c1cc(cc2c1[nH]cc2CCNC(=O)C)OC

Canonical_SMILES COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2

InChI 1/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)/f/h14H

InChI_3D 1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)

AuxInfo 1/1/N:10,11,2,1,12,13,3,4,9,6,8,5,7,15,14,16,17/F:m/rA:33nCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s9;;s6;s12;s4s7;s9s13;d9;s8s11;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;4.5988,-3.3737,0;4.9078,-4.3247,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;5.268,-2.6306,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;5.3834,-4.1703,0;4.4323,-4.4792,0;5.0623,-4.8003,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.2861,-3.5373,0;

Duplicates DB01065

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01065.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01065.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01065.sdf

Formula	C₁₃H₁₆N₂O₂
MW	232.28
InChIKey	DRLFMBDRBRZALE-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.246
PSA	54.12
MR	67.1794
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.17158
PM7_Total_Energy_ev	-2775.66769
PM7_Electronic_Energy_ev	-18446.07754
PM7_Dipole_Debye	4.6427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.267
PM7_LUMO_Energy_ev	-0.222
PM7_COSMO_Area_square_ang	256.84
PM7_COSMO_Volue_cubic_ang	291.62
PM7_Electron_Affinity_ev	0.222
PM7_Ionization_Energy_ev	8.267
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-4.2445
PM7_Electronigativity_ev	4.2445
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	2.2393760410192667
OPENEYE_Name	~{N}-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]acetamide
SMILES	c1cc(cc2c1[nH]cc2CCNC(=O)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2
InChI	1/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)/f/h14H
InChI_3D	1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
AuxInfo	1/1/N:10,11,2,1,12,13,3,4,9,6,8,5,7,15,14,16,17/F:m/rA:33nCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s9;;s6;s12;s4s7;s9s13;d9;s8s11;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;4.5988,-3.3737,0;4.9078,-4.3247,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;5.268,-2.6306,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;5.3834,-4.1703,0;4.4323,-4.4792,0;5.0623,-4.8003,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.2861,-3.5373,0;
Duplicates	DB01065
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01065.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01065.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01065.sdf