CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101325 (1408)

Formula C₂₂H₁₆ClN₃O₂

MW 389.84

InChIKey DELNEBFANGYLFG-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

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 4.92

logP 5.7554

PSA 68.02

MR 109.929

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.3687

PM7_Total_Energy_ev -4332.91914

PM7_Electronic_Energy_ev -33422.51216

PM7_Dipole_Debye 5.05773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 403.74

PM7_COSMO_Volue_cubic_ang 443.97

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 3.0704005487411234

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

SMILES c1ccc(cc1)c2c(oc(n2)c3cc(cnc3)c4cccc(c4)Cl)NC(=O)C

Canonical_SMILES Clc1cccc(c1)c1cncc(c1)c1oc(c(n1)c1ccccc1)NC(=O)C

InChI 1/C22H16ClN3O2/c1-14(27)25-22-20(15-6-3-2-4-7-15)26-21(28-22)18-10-17(12-24-13-18)16-8-5-9-19(23)11-16/h2-13H,1H3,(H,25,27)/f/h25H

InChI_3D 1S/C22H16ClN3O2/c1-14(27)25-22-20(15-6-3-2-4-7-15)26-21(28-22)18-10-17(12-24-13-18)16-8-5-9-19(23)11-16/h2-13H,1H3,(H,25,27)

AuxInfo 1/1/N:22,1,2,3,4,5,6,7,8,9,10,11,12,21,13,14,15,16,17,18,20,19,28,23,25,24,26,27/E:(3,4)(6,7)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;;d5s6;s7d10;d9s11s14;s9d12;d8s10;s13;d18;s16;;s21;d11s12;s18d20;s19s21;d21;s19s20;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s25;/rC:6.9621,-.4084,0;6.5567,-1.3226,0;6.3779,.4032,0;-2.5959,-1.5088,0;5.5569,-1.4262,0;5.378,.2995,0;-1.7328,-1.0038,0;-3.4679,-1.0088,0;;-2.6048,.4963,0;-.8675,1.5027,0;.8675,1.5027,0;4.9624,-.6157,0;-1.7328,-.0038,0;-.8675,.4975,0;.8675,.4975,0;-3.4768,-.0036,0;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;-4.3442,.4938,0;7.4595,-.3569,0;6.8506,-1.7271,0;6.5825,.8593,0;-2.5938,-2.0088,0;5.3542,-1.8833,0;5.0859,.7053,0;-1.2991,-1.2525,0;-3.8995,-1.2613,0;0,-.5,0;-2.6048,.9963,0;-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 CHEMBL101325

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101325.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101325.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101325.sdf

Formula	C₂₂H₁₆ClN₃O₂
MW	389.84
InChIKey	DELNEBFANGYLFG-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
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	4.92
logP	5.7554
PSA	68.02
MR	109.929
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.3687
PM7_Total_Energy_ev	-4332.91914
PM7_Electronic_Energy_ev	-33422.51216
PM7_Dipole_Debye	5.05773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	403.74
PM7_COSMO_Volue_cubic_ang	443.97
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	3.0704005487411234
OPENEYE_Name	~{N}-[2-[5-(3-chlorophenyl)-3-pyridyl]-4-phenyl-oxazol-5-yl]acetamide
SMILES	c1ccc(cc1)c2c(oc(n2)c3cc(cnc3)c4cccc(c4)Cl)NC(=O)C
Canonical_SMILES	Clc1cccc(c1)c1cncc(c1)c1oc(c(n1)c1ccccc1)NC(=O)C
InChI	1/C22H16ClN3O2/c1-14(27)25-22-20(15-6-3-2-4-7-15)26-21(28-22)18-10-17(12-24-13-18)16-8-5-9-19(23)11-16/h2-13H,1H3,(H,25,27)/f/h25H
InChI_3D	1S/C22H16ClN3O2/c1-14(27)25-22-20(15-6-3-2-4-7-15)26-21(28-22)18-10-17(12-24-13-18)16-8-5-9-19(23)11-16/h2-13H,1H3,(H,25,27)
AuxInfo	1/1/N:22,1,2,3,4,5,6,7,8,9,10,11,12,21,13,14,15,16,17,18,20,19,28,23,25,24,26,27/E:(3,4)(6,7)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;;d5s6;s7d10;d9s11s14;s9d12;d8s10;s13;d18;s16;;s21;d11s12;s18d20;s19s21;d21;s19s20;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s25;/rC:6.9621,-.4084,0;6.5567,-1.3226,0;6.3779,.4032,0;-2.5959,-1.5088,0;5.5569,-1.4262,0;5.378,.2995,0;-1.7328,-1.0038,0;-3.4679,-1.0088,0;;-2.6048,.4963,0;-.8675,1.5027,0;.8675,1.5027,0;4.9624,-.6157,0;-1.7328,-.0038,0;-.8675,.4975,0;.8675,.4975,0;-3.4768,-.0036,0;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;-4.3442,.4938,0;7.4595,-.3569,0;6.8506,-1.7271,0;6.5825,.8593,0;-2.5938,-2.0088,0;5.3542,-1.8833,0;5.0859,.7053,0;-1.2991,-1.2525,0;-3.8995,-1.2613,0;0,-.5,0;-2.6048,.9963,0;-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	CHEMBL101325
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101325.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101325.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101325.sdf