CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101461 (1538)

Formula C₂₂H₁₇N₃O₂

MW 355.4

InChIKey DZCYFVPWGUECSY-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 5.102

PSA 68.02

MR 104.919

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.54049

PM7_Total_Energy_ev -4079.38024

PM7_Electronic_Energy_ev -31401.74015

PM7_Dipole_Debye 6.01325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -0.891

PM7_COSMO_Area_square_ang 383.3

PM7_COSMO_Volue_cubic_ang 418.54

PM7_Electron_Affinity_ev 0.891

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 7.798

PM7_Global_Hardness_ev 3.899

PM7_Global_Softness_ev 0.25647601949217746

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -0.97475

PM7_Electrophilicity_ev 2.9423057194152347

OPENEYE_Name ~{N}-[4-phenyl-2-(5-phenyl-3-pyridyl)oxazol-5-yl]acetamide

SMILES c1ccc(cc1)c2cc(cnc2)c3nc(c(o3)NC(=O)C)c4ccccc4

Canonical_SMILES CC(=O)Nc1oc(nc1c1ccccc1)c1cncc(c1)c1ccccc1

InChI 1/C22H17N3O2/c1-15(26)24-22-20(17-10-6-3-7-11-17)25-21(27-22)19-12-18(13-23-14-19)16-8-4-2-5-9-16/h2-14H,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C22H17N3O2/c1-15(26)24-22-20(17-10-6-3-7-11-17)25-21(27-22)19-12-18(13-23-14-19)16-8-4-2-5-9-16/h2-14H,1H3,(H,24,26)

AuxInfo 1/1/N:22,1,2,3,4,5,6,7,8,9,10,11,12,13,21,14,15,16,17,18,20,19,23,25,24,26,27/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d9s10;d11s12s14;s11d13;s15;d18;s17;;s21;d12s13;s18d20;s19s21;d21;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s25;/rC:-3.4724,-1.0115,0;6.9621,-.4084,0;-3.4767,-.0115,0;-2.6071,-1.5128,0;6.5567,-1.3226,0;6.3779,.4032,0;-2.607,.4924,0;-1.7373,-1.0089,0;5.5569,-1.4262,0;5.378,.2995,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;4.9624,-.6157,0;-.8675,.4975,0;.8675,.4975,0;3.9678,-.7188,0;3.4654,-1.5834,0;2.3818,-.3797,0;3.2848,-3.306,0;3.6917,-4.2195,0;0,2.0104,0;3.2978,.0255,0;3.8723,-2.4969,0;2.2902,-3.2018,0;2.4863,-1.3787,0;-3.905,-1.2621,0;7.4595,-.3569,0;-3.9105,.2373,0;-2.6071,-2.0128,0;6.8506,-1.7271,0;6.5825,.8593,0;-2.6092,.9924,0;-1.3046,-1.2595,0;5.3542,-1.8833,0;5.0859,.7053,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.235,-4.423,0;4.1484,-4.016,0;3.8952,-4.6762,0;4.3696,-2.549,0;

Duplicates CHEMBL101461

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101461.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101461.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101461.sdf

Formula	C₂₂H₁₇N₃O₂
MW	355.4
InChIKey	DZCYFVPWGUECSY-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	5.102
PSA	68.02
MR	104.919
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.54049
PM7_Total_Energy_ev	-4079.38024
PM7_Electronic_Energy_ev	-31401.74015
PM7_Dipole_Debye	6.01325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-0.891
PM7_COSMO_Area_square_ang	383.3
PM7_COSMO_Volue_cubic_ang	418.54
PM7_Electron_Affinity_ev	0.891
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	7.798
PM7_Global_Hardness_ev	3.899
PM7_Global_Softness_ev	0.25647601949217746
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-0.97475
PM7_Electrophilicity_ev	2.9423057194152347
OPENEYE_Name	~{N}-[4-phenyl-2-(5-phenyl-3-pyridyl)oxazol-5-yl]acetamide
SMILES	c1ccc(cc1)c2cc(cnc2)c3nc(c(o3)NC(=O)C)c4ccccc4
Canonical_SMILES	CC(=O)Nc1oc(nc1c1ccccc1)c1cncc(c1)c1ccccc1
InChI	1/C22H17N3O2/c1-15(26)24-22-20(17-10-6-3-7-11-17)25-21(27-22)19-12-18(13-23-14-19)16-8-4-2-5-9-16/h2-14H,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C22H17N3O2/c1-15(26)24-22-20(17-10-6-3-7-11-17)25-21(27-22)19-12-18(13-23-14-19)16-8-4-2-5-9-16/h2-14H,1H3,(H,24,26)
AuxInfo	1/1/N:22,1,2,3,4,5,6,7,8,9,10,11,12,13,21,14,15,16,17,18,20,19,23,25,24,26,27/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d9s10;d11s12s14;s11d13;s15;d18;s17;;s21;d12s13;s18d20;s19s21;d21;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s25;/rC:-3.4724,-1.0115,0;6.9621,-.4084,0;-3.4767,-.0115,0;-2.6071,-1.5128,0;6.5567,-1.3226,0;6.3779,.4032,0;-2.607,.4924,0;-1.7373,-1.0089,0;5.5569,-1.4262,0;5.378,.2995,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;4.9624,-.6157,0;-.8675,.4975,0;.8675,.4975,0;3.9678,-.7188,0;3.4654,-1.5834,0;2.3818,-.3797,0;3.2848,-3.306,0;3.6917,-4.2195,0;0,2.0104,0;3.2978,.0255,0;3.8723,-2.4969,0;2.2902,-3.2018,0;2.4863,-1.3787,0;-3.905,-1.2621,0;7.4595,-.3569,0;-3.9105,.2373,0;-2.6071,-2.0128,0;6.8506,-1.7271,0;6.5825,.8593,0;-2.6092,.9924,0;-1.3046,-1.2595,0;5.3542,-1.8833,0;5.0859,.7053,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.235,-4.423,0;4.1484,-4.016,0;3.8952,-4.6762,0;4.3696,-2.549,0;
Duplicates	CHEMBL101461
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101461.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101461.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101461.sdf