CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187380 (2529286)

Formula C₁₆H₁₄N₂O₂

MW 266.3

InChIKey UODUNKCMTRULAK-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 1

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 2.43

logP 3.1277

PSA 65.12

MR 79.1214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.20213

PM7_Total_Energy_ev -3117.04758

PM7_Electronic_Energy_ev -20535.06234

PM7_Dipole_Debye 1.7112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -0.311

PM7_COSMO_Area_square_ang 296.95

PM7_COSMO_Volue_cubic_ang 317.07

PM7_Electron_Affinity_ev 0.311

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 8.291

PM7_Global_Hardness_ev 4.1455

PM7_Global_Softness_ev 0.24122542515981185

PM7_Chemical_Potential_ev -4.4565

PM7_Electronigativity_ev 4.4565

PM7_Back_Donation_Energy_ev -1.036375

PM7_Electrophilicity_ev 2.395415782173441

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

SMILES c1ccc2c(c1)cc([nH]2)CC(=O)Nc3cccc(c3)O

Canonical_SMILES Oc1cccc(c1)NC(=O)Cc1cc2c([nH]1)cccc2

InChI 1/C16H14N2O2/c19-14-6-3-5-12(9-14)18-16(20)10-13-8-11-4-1-2-7-15(11)17-13/h1-9,17,19H,10H2,(H,18,20)/f/h18H

InChI_3D 1S/C16H14N2O2/c19-14-6-3-5-12(9-14)18-16(20)10-13-8-11-4-1-2-7-15(11)17-13/h1-9,17,19H,10H2,(H,18,20)

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,9,16,10,12,14,13,11,15,17,18,20,19/F:m/rA:34nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s8;d5s10;s6d9;d7s9;d8;;s14s15;s11s14;s12s15;d15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s18;s20;/rC:;0,1.0058,0;8.287,2.2383,0;.868,-.4978,0;.868,1.5138,0;7.287,2.2339,0;8.7909,1.3685,0;2.6938,-.3125,0;7.2897,.4988,0;1.736,-.0012,0;1.736,1.0058,0;6.7857,1.3685,0;8.2948,.4943,0;3.2858,.5023,0;5.2858,.5024,0;4.2858,.5024,0;2.6938,1.3169,0;5.7857,1.3685,0;5.7858,-.3636,0;8.7961,-.3709,0;-.4327,-.2506,0;-.4337,1.2545,0;8.5357,2.672,0;.8677,-.9978,0;.868,2.0138,0;7.0363,2.6665,0;9.2909,1.3708,0;2.8483,-.788,0;7.039,.0661,0;4.2858,1.0024,0;4.2858,.0024,0;2.8483,1.7924,0;5.5357,1.8015,0;9.2961,-.3702,0;

Duplicates CHEMBL5187380

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187380.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187380.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187380.sdf

Formula	C₁₆H₁₄N₂O₂
MW	266.3
InChIKey	UODUNKCMTRULAK-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	1
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	2.43
logP	3.1277
PSA	65.12
MR	79.1214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.20213
PM7_Total_Energy_ev	-3117.04758
PM7_Electronic_Energy_ev	-20535.06234
PM7_Dipole_Debye	1.7112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-0.311
PM7_COSMO_Area_square_ang	296.95
PM7_COSMO_Volue_cubic_ang	317.07
PM7_Electron_Affinity_ev	0.311
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	8.291
PM7_Global_Hardness_ev	4.1455
PM7_Global_Softness_ev	0.24122542515981185
PM7_Chemical_Potential_ev	-4.4565
PM7_Electronigativity_ev	4.4565
PM7_Back_Donation_Energy_ev	-1.036375
PM7_Electrophilicity_ev	2.395415782173441
OPENEYE_Name	~{N}-(3-hydroxyphenyl)-2-(1~{H}-indol-2-yl)acetamide
SMILES	c1ccc2c(c1)cc([nH]2)CC(=O)Nc3cccc(c3)O
Canonical_SMILES	Oc1cccc(c1)NC(=O)Cc1cc2c([nH]1)cccc2
InChI	1/C16H14N2O2/c19-14-6-3-5-12(9-14)18-16(20)10-13-8-11-4-1-2-7-15(11)17-13/h1-9,17,19H,10H2,(H,18,20)/f/h18H
InChI_3D	1S/C16H14N2O2/c19-14-6-3-5-12(9-14)18-16(20)10-13-8-11-4-1-2-7-15(11)17-13/h1-9,17,19H,10H2,(H,18,20)
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,9,16,10,12,14,13,11,15,17,18,20,19/F:m/rA:34nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s8;d5s10;s6d9;d7s9;d8;;s14s15;s11s14;s12s15;d15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s18;s20;/rC:;0,1.0058,0;8.287,2.2383,0;.868,-.4978,0;.868,1.5138,0;7.287,2.2339,0;8.7909,1.3685,0;2.6938,-.3125,0;7.2897,.4988,0;1.736,-.0012,0;1.736,1.0058,0;6.7857,1.3685,0;8.2948,.4943,0;3.2858,.5023,0;5.2858,.5024,0;4.2858,.5024,0;2.6938,1.3169,0;5.7857,1.3685,0;5.7858,-.3636,0;8.7961,-.3709,0;-.4327,-.2506,0;-.4337,1.2545,0;8.5357,2.672,0;.8677,-.9978,0;.868,2.0138,0;7.0363,2.6665,0;9.2909,1.3708,0;2.8483,-.788,0;7.039,.0661,0;4.2858,1.0024,0;4.2858,.0024,0;2.8483,1.7924,0;5.5357,1.8015,0;9.2961,-.3702,0;
Duplicates	CHEMBL5187380
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187380.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187380.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187380.sdf