CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2198 (492)

Formula C₁₃H₁₆N₂O₃

MW 248.28

InChIKey OMYMRCXOJJZYKE-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 1.9516

PSA 74.35

MR 69.2024

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.52708

PM7_Total_Energy_ev -3070.88884

PM7_Electronic_Energy_ev -20342.59319

PM7_Dipole_Debye 7.00209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 269.41

PM7_COSMO_Volue_cubic_ang 298.82

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -4.379

PM7_Electronigativity_ev 4.379

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 2.3951587559330503

OPENEYE_Name ~{N}-[2-(6-hydroxy-5-methoxy-1~{H}-indol-3-yl)ethyl]acetamide

SMILES c1c2c(c[nH]c2cc(c1OC)O)CCNC(=O)C

Canonical_SMILES COc1cc2c(CCNC(=O)C)c[nH]c2cc1O

InChI 1/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)/f/h14H

InChI_3D 1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)

AuxInfo 1/1/N:10,11,12,13,1,2,3,9,5,4,6,8,7,15,14,16,17,18/F:m/rA:34nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;d1;d3s4;d2s4;s1;s2d7;;s9;;s5;s12;s3s6;s9s13;d9;s8;s7s11;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s17;/rC:.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;0,1.0058,0;4.5988,-3.3737,0;4.9078,-4.3247,0;-1.732,-.0025,0;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;-.8675,1.5032,0;-.8653,-.5013,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.3834,-4.1703,0;4.4323,-4.4792,0;5.0623,-4.8003,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;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;-.869,2.0032,0;

Duplicates ChEBI2198

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2198.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2198.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2198.sdf

Formula	C₁₃H₁₆N₂O₃
MW	248.28
InChIKey	OMYMRCXOJJZYKE-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	1.9516
PSA	74.35
MR	69.2024
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.52708
PM7_Total_Energy_ev	-3070.88884
PM7_Electronic_Energy_ev	-20342.59319
PM7_Dipole_Debye	7.00209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	269.41
PM7_COSMO_Volue_cubic_ang	298.82
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-4.379
PM7_Electronigativity_ev	4.379
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	2.3951587559330503
OPENEYE_Name	~{N}-[2-(6-hydroxy-5-methoxy-1~{H}-indol-3-yl)ethyl]acetamide
SMILES	c1c2c(c[nH]c2cc(c1OC)O)CCNC(=O)C
Canonical_SMILES	COc1cc2c(CCNC(=O)C)c[nH]c2cc1O
InChI	1/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)/f/h14H
InChI_3D	1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)
AuxInfo	1/1/N:10,11,12,13,1,2,3,9,5,4,6,8,7,15,14,16,17,18/F:m/rA:34nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;d1;d3s4;d2s4;s1;s2d7;;s9;;s5;s12;s3s6;s9s13;d9;s8;s7s11;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s17;/rC:.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;0,1.0058,0;4.5988,-3.3737,0;4.9078,-4.3247,0;-1.732,-.0025,0;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;-.8675,1.5032,0;-.8653,-.5013,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.3834,-4.1703,0;4.4323,-4.4792,0;5.0623,-4.8003,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;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;-.869,2.0032,0;
Duplicates	ChEBI2198
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2198.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2198.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2198.sdf