CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196600 (2539408)

Formula C₁₆H₁₄N₂O₂

MW 266.3

InChIKey NPXHHLXJIXKDQC-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 2.15

logP 3.1277

PSA 65.12

MR 79.1214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.96192

PM7_Total_Energy_ev -3117.0621

PM7_Electronic_Energy_ev -21030.63067

PM7_Dipole_Debye 4.82669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 289.17

PM7_COSMO_Volue_cubic_ang 318.43

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -4.6135

PM7_Electronigativity_ev 4.6135

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 2.573374712852134

OPENEYE_Name ~{N}-(3-hydroxyphenyl)-2-(1~{H}-indol-4-yl)acetamide

SMILES c1cc(c2cc[nH]c2c1)CC(=O)Nc3cccc(c3)O

Canonical_SMILES O=C(Cc1cccc2c1cc[nH]2)Nc1cccc(c1)O

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

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

AuxInfo 1/1/N:1,2,3,5,6,4,7,9,16,8,11,13,14,10,12,15,17,18,20,19/F:m/rA:34nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;s7;s3d10;d4s10;s5d8;d6s8;;s11s15;s9s12;s13s15;d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s18;s20;/rC:0,1.0058,0;2.6011,-5.5,0;;.868,1.5138,0;2.5973,-4.5,0;1.731,-6.0034,0;2.6938,-.3125,0;.8621,-4.5017,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;1.7322,-3.9983,0;.8571,-5.5068,0;.867,-2.4978,0;.8675,-1.4978,0;2.6938,1.3169,0;1.7327,-2.9983,0;.0007,-2.9973,0;-.0084,-6.0076,0;-.4337,1.2545,0;3.0347,-5.749,0;-.4327,-.2506,0;.868,2.0138,0;3.03,-4.2496,0;1.733,-6.5034,0;2.8483,-.788,0;.4296,-4.2508,0;3.7858,.5023,0;1.3675,-1.4981,0;.3675,-1.4975,0;2.8483,1.7924,0;2.1659,-2.7485,0;-.008,-6.5076,0;

Duplicates CHEMBL5196600

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196600.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196600.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196600.sdf

Formula	C₁₆H₁₄N₂O₂
MW	266.3
InChIKey	NPXHHLXJIXKDQC-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	2.15
logP	3.1277
PSA	65.12
MR	79.1214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.96192
PM7_Total_Energy_ev	-3117.0621
PM7_Electronic_Energy_ev	-21030.63067
PM7_Dipole_Debye	4.82669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	289.17
PM7_COSMO_Volue_cubic_ang	318.43
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-4.6135
PM7_Electronigativity_ev	4.6135
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	2.573374712852134
OPENEYE_Name	~{N}-(3-hydroxyphenyl)-2-(1~{H}-indol-4-yl)acetamide
SMILES	c1cc(c2cc[nH]c2c1)CC(=O)Nc3cccc(c3)O
Canonical_SMILES	O=C(Cc1cccc2c1cc[nH]2)Nc1cccc(c1)O
InChI	1/C16H14N2O2/c19-13-5-2-4-12(10-13)18-16(20)9-11-3-1-6-15-14(11)7-8-17-15/h1-8,10,17,19H,9H2,(H,18,20)/f/h18H
InChI_3D	1S/C16H14N2O2/c19-13-5-2-4-12(10-13)18-16(20)9-11-3-1-6-15-14(11)7-8-17-15/h1-8,10,17,19H,9H2,(H,18,20)
AuxInfo	1/1/N:1,2,3,5,6,4,7,9,16,8,11,13,14,10,12,15,17,18,20,19/F:m/rA:34nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;s7;s3d10;d4s10;s5d8;d6s8;;s11s15;s9s12;s13s15;d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s18;s20;/rC:0,1.0058,0;2.6011,-5.5,0;;.868,1.5138,0;2.5973,-4.5,0;1.731,-6.0034,0;2.6938,-.3125,0;.8621,-4.5017,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;1.7322,-3.9983,0;.8571,-5.5068,0;.867,-2.4978,0;.8675,-1.4978,0;2.6938,1.3169,0;1.7327,-2.9983,0;.0007,-2.9973,0;-.0084,-6.0076,0;-.4337,1.2545,0;3.0347,-5.749,0;-.4327,-.2506,0;.868,2.0138,0;3.03,-4.2496,0;1.733,-6.5034,0;2.8483,-.788,0;.4296,-4.2508,0;3.7858,.5023,0;1.3675,-1.4981,0;.3675,-1.4975,0;2.8483,1.7924,0;2.1659,-2.7485,0;-.008,-6.5076,0;
Duplicates	CHEMBL5196600
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196600.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196600.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196600.sdf