CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186642 (2528504)

Formula C₁₇H₁₆N₂O₂

MW 280.33

InChIKey QEKWOXFEORMBCF-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 3.1233

PSA 65.12

MR 82.3904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.00029

PM7_Total_Energy_ev -3266.83925

PM7_Electronic_Energy_ev -23856.95953

PM7_Dipole_Debye 5.00948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -0.406

PM7_COSMO_Area_square_ang 287.51

PM7_COSMO_Volue_cubic_ang 344.24

PM7_Electron_Affinity_ev 0.406

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -4.5655

PM7_Electronigativity_ev 4.5655

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 2.505564400769323

OPENEYE_Name ~{N}-[(3-hydroxyphenyl)methyl]-2-(1~{H}-indol-6-yl)acetamide

SMILES c1cc(cc(c1)O)CNC(=O)Cc2ccc3cc[nH]c3c2

Canonical_SMILES O=C(Cc1ccc2c(c1)[nH]cc2)NCc1cccc(c1)O

InChI 1/C17H16N2O2/c20-15-3-1-2-13(8-15)11-19-17(21)10-12-4-5-14-6-7-18-16(14)9-12/h1-9,18,20H,10-11H2,(H,19,21)/f/h19H

InChI_3D 1S/C17H16N2O2/c20-15-3-1-2-13(8-15)11-19-17(21)10-12-4-5-14-6-7-18-16(14)9-12/h1-9,18,20H,10-11H2,(H,19,21)

AuxInfo 1/1/N:1,3,5,4,2,6,9,8,7,16,17,11,12,10,14,13,15,18,19,21,20/F:m/rA:37nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;d6;s2s6;s4d7;s3d8;s7d10;d5s8;;s11s15;s12;s9s13;s15s17;d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s21;/rC:-6.0695,2.4854,0;.868,-.4978,0;-5.1998,1.9917,0;;-6.0739,3.4906,0;2.6938,-.3125,0;.868,1.5138,0;-4.339,3.4982,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;-4.3345,2.493,0;1.736,1.0058,0;-5.2087,4.0021,0;-1.735,2.0007,0;-.8675,1.5032,0;-3.467,1.9956,0;2.6938,1.3169,0;-2.5995,1.4981,0;-1.738,3.0007,0;-5.2131,5.0021,0;-6.5011,2.2328,0;.8677,-.9978,0;-5.1976,1.4917,0;-.4327,-.2506,0;-6.5088,3.7374,0;2.8483,-.788,0;.868,2.0138,0;-3.9063,3.7488,0;3.7858,.5023,0;-1.1162,1.0695,0;-.6188,1.937,0;-3.2183,2.4293,0;-3.7158,1.5618,0;2.8483,1.7924,0;-2.5981,.9981,0;-5.6472,5.2502,0;

Duplicates CHEMBL5186642

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186642.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186642.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186642.sdf

Formula	C₁₇H₁₆N₂O₂
MW	280.33
InChIKey	QEKWOXFEORMBCF-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	3.1233
PSA	65.12
MR	82.3904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.00029
PM7_Total_Energy_ev	-3266.83925
PM7_Electronic_Energy_ev	-23856.95953
PM7_Dipole_Debye	5.00948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-0.406
PM7_COSMO_Area_square_ang	287.51
PM7_COSMO_Volue_cubic_ang	344.24
PM7_Electron_Affinity_ev	0.406
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-4.5655
PM7_Electronigativity_ev	4.5655
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	2.505564400769323
OPENEYE_Name	~{N}-[(3-hydroxyphenyl)methyl]-2-(1~{H}-indol-6-yl)acetamide
SMILES	c1cc(cc(c1)O)CNC(=O)Cc2ccc3cc[nH]c3c2
Canonical_SMILES	O=C(Cc1ccc2c(c1)[nH]cc2)NCc1cccc(c1)O
InChI	1/C17H16N2O2/c20-15-3-1-2-13(8-15)11-19-17(21)10-12-4-5-14-6-7-18-16(14)9-12/h1-9,18,20H,10-11H2,(H,19,21)/f/h19H
InChI_3D	1S/C17H16N2O2/c20-15-3-1-2-13(8-15)11-19-17(21)10-12-4-5-14-6-7-18-16(14)9-12/h1-9,18,20H,10-11H2,(H,19,21)
AuxInfo	1/1/N:1,3,5,4,2,6,9,8,7,16,17,11,12,10,14,13,15,18,19,21,20/F:m/rA:37nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;d6;s2s6;s4d7;s3d8;s7d10;d5s8;;s11s15;s12;s9s13;s15s17;d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s21;/rC:-6.0695,2.4854,0;.868,-.4978,0;-5.1998,1.9917,0;;-6.0739,3.4906,0;2.6938,-.3125,0;.868,1.5138,0;-4.339,3.4982,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;-4.3345,2.493,0;1.736,1.0058,0;-5.2087,4.0021,0;-1.735,2.0007,0;-.8675,1.5032,0;-3.467,1.9956,0;2.6938,1.3169,0;-2.5995,1.4981,0;-1.738,3.0007,0;-5.2131,5.0021,0;-6.5011,2.2328,0;.8677,-.9978,0;-5.1976,1.4917,0;-.4327,-.2506,0;-6.5088,3.7374,0;2.8483,-.788,0;.868,2.0138,0;-3.9063,3.7488,0;3.7858,.5023,0;-1.1162,1.0695,0;-.6188,1.937,0;-3.2183,2.4293,0;-3.7158,1.5618,0;2.8483,1.7924,0;-2.5981,.9981,0;-5.6472,5.2502,0;
Duplicates	CHEMBL5186642
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186642.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186642.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186642.sdf