CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08190 (7758)

Formula C₁₃H₁₅IN₂O₂

MW 358.18

InChIKey FJDDSMSDZHURBJ-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

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 2.86

logP 2.8506

PSA 54.12

MR 79.8964

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.35777

PM7_Total_Energy_ev -2985.50504

PM7_Electronic_Energy_ev -20142.0517

PM7_Dipole_Debye 3.88845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.438

PM7_LUMO_Energy_ev -0.439

PM7_COSMO_Area_square_ang 283.46

PM7_COSMO_Volue_cubic_ang 331.5

PM7_Electron_Affinity_ev 0.439

PM7_Ionization_Energy_ev 8.438

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -4.4385

PM7_Electronigativity_ev 4.4385

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 2.46284313664208

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

SMILES c1cc(cc2c1[nH]c(c2CCNC(=O)C)I)OC

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

InChI 1/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)/f/h15H

InChI_3D 1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)

AuxInfo 1/1/N:10,11,2,1,12,13,3,9,7,5,4,6,8,18,15,14,16,17/F:m/rA:33nCCCCCCCCCCCCCNNOOIHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;;s9;;s5;s12;s6s8;s9s13;d9;s7s11;s8;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.2858,.5023,0;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;4.2858,.5024,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;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 DB08190

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08190.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08190.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08190.sdf

Formula	C₁₃H₁₅IN₂O₂
MW	358.18
InChIKey	FJDDSMSDZHURBJ-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
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	2.86
logP	2.8506
PSA	54.12
MR	79.8964
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.35777
PM7_Total_Energy_ev	-2985.50504
PM7_Electronic_Energy_ev	-20142.0517
PM7_Dipole_Debye	3.88845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.438
PM7_LUMO_Energy_ev	-0.439
PM7_COSMO_Area_square_ang	283.46
PM7_COSMO_Volue_cubic_ang	331.5
PM7_Electron_Affinity_ev	0.439
PM7_Ionization_Energy_ev	8.438
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-4.4385
PM7_Electronigativity_ev	4.4385
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	2.46284313664208
OPENEYE_Name	~{N}-[2-(2-iodo-5-methoxy-1~{H}-indol-3-yl)ethyl]acetamide
SMILES	c1cc(cc2c1[nH]c(c2CCNC(=O)C)I)OC
Canonical_SMILES	COc1ccc2c(c1)c(CCNC(=O)C)c([nH]2)I
InChI	1/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)/f/h15H
InChI_3D	1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
AuxInfo	1/1/N:10,11,2,1,12,13,3,9,7,5,4,6,8,18,15,14,16,17/F:m/rA:33nCCCCCCCCCCCCCNNOOIHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;;s9;;s5;s12;s6s8;s9s13;d9;s7s11;s8;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.2858,.5023,0;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;4.2858,.5024,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;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	DB08190
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08190.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08190.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08190.sdf