CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186765 (2528638)

Formula C₂₁H₁₈N₄O₂

MW 358.4

InChIKey KMLOCCONYLUVLW-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 2.61978

PSA 87.37

MR 103.193

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.79406

PM7_Total_Energy_ev -4155.19317

PM7_Electronic_Energy_ev -33541.14656

PM7_Dipole_Debye 6.77377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev -1.077

PM7_COSMO_Area_square_ang 363.37

PM7_COSMO_Volue_cubic_ang 419.76

PM7_Electron_Affinity_ev 1.077

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -5.2495

PM7_Electronigativity_ev 5.2495

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 3.3022468843618933

OPENEYE_Name (1~{S},2~{R},6~{R},7~{R})-~{N}-(4-cyanophenyl)-5-(3-pyridyl)-3-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-4-ene-2-carboxamide

SMILES C(#N)c1ccc(cc1)NC(=O)C23C(C(=NO2)c4cccnc4)C5CCC3C5

Canonical_SMILES N#Cc1ccc(cc1)NC(=O)[C@@]12ON=C([C@H]2[C@H]2C[C@@H]1CC2)c1cccnc1

InChI 1/C21H18N4O2/c22-11-13-3-7-17(8-4-13)24-20(26)21-16-6-5-14(10-16)18(21)19(25-27-21)15-2-1-9-23-12-15/h1-4,7-9,12,14,16,18H,5-6,10H2,(H,24,26)/f/h24H

InChI_3D 1S/C21H18N4O2/c22-11-13-3-7-17(8-4-13)24-20(26)21-16-6-5-14(10-16)18(21)19(25-27-21)15-2-1-9-23-12-15/h1-4,7-9,12,14,16,18H,5-6,10H2,(H,24,26)/t14-,16+,18-,21-/m1/s1

AuxInfo 1/1/N:2,5,3,4,15,16,6,7,8,17,1,9,10,19,11,20,12,18,13,14,21,22,23,25,24,26,27/E:(3,4)(7,8)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;;s1s3d4;s5d9;s6d7;s11;;;s15;;s13;s15s17s18;s16s17;s14s18s20;t1;d8s9;d13;s12s14;d14;s21s24;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s20;s25;/rC:1.275,4.6231,0;-.4419,-4.1764,0;.2573,3.2234,0;1.983,3.0439,0;-.7407,-3.222,0;.1533,2.2236,0;1.879,2.0441,0;.5397,-4.393,0;.9136,-2.6988,0;1.1716,3.6285,0;-.068,-2.4821,0;.9636,1.6289,0;-.5982,-.8144,0;-.1305,-.5195,0;-3.2852,-.4992,0;-3.2856,.5069,0;-2.9659,-.0171,0;-1.5469,-.4983,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-1.5474,.5076,0;1.3785,5.6178,0;1.2224,-3.6553,0;;.7826,-.1117,0;-.2339,-1.5141,0;-.5899,.8205,0;-.7799,-4.5448,0;-.1471,3.5174,0;2.4392,3.2484,0;-1.229,-3.1143,0;-.3039,2.0211,0;2.2847,1.7519,0;.6891,-4.8702,0;1.25,-2.3288,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.7781,.4203,0;-3.4559,.977,0;-3.3513,-.3357,0;-3.3524,.3001,0;-1.495,-.9956,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;1.1874,-.4052,0;

Duplicates CHEMBL5186765

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186765.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186765.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186765.sdf

Formula	C₂₁H₁₈N₄O₂
MW	358.4
InChIKey	KMLOCCONYLUVLW-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	2.61978
PSA	87.37
MR	103.193
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.79406
PM7_Total_Energy_ev	-4155.19317
PM7_Electronic_Energy_ev	-33541.14656
PM7_Dipole_Debye	6.77377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	-1.077
PM7_COSMO_Area_square_ang	363.37
PM7_COSMO_Volue_cubic_ang	419.76
PM7_Electron_Affinity_ev	1.077
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-5.2495
PM7_Electronigativity_ev	5.2495
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	3.3022468843618933
OPENEYE_Name	(1~{S},2~{R},6~{R},7~{R})-~{N}-(4-cyanophenyl)-5-(3-pyridyl)-3-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-4-ene-2-carboxamide
SMILES	C(#N)c1ccc(cc1)NC(=O)C23C(C(=NO2)c4cccnc4)C5CCC3C5
Canonical_SMILES	N#Cc1ccc(cc1)NC(=O)[C@@]12ON=C([C@H]2[C@H]2C[C@@H]1CC2)c1cccnc1
InChI	1/C21H18N4O2/c22-11-13-3-7-17(8-4-13)24-20(26)21-16-6-5-14(10-16)18(21)19(25-27-21)15-2-1-9-23-12-15/h1-4,7-9,12,14,16,18H,5-6,10H2,(H,24,26)/f/h24H
InChI_3D	1S/C21H18N4O2/c22-11-13-3-7-17(8-4-13)24-20(26)21-16-6-5-14(10-16)18(21)19(25-27-21)15-2-1-9-23-12-15/h1-4,7-9,12,14,16,18H,5-6,10H2,(H,24,26)/t14-,16+,18-,21-/m1/s1
AuxInfo	1/1/N:2,5,3,4,15,16,6,7,8,17,1,9,10,19,11,20,12,18,13,14,21,22,23,25,24,26,27/E:(3,4)(7,8)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;;s1s3d4;s5d9;s6d7;s11;;;s15;;s13;s15s17s18;s16s17;s14s18s20;t1;d8s9;d13;s12s14;d14;s21s24;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s20;s25;/rC:1.275,4.6231,0;-.4419,-4.1764,0;.2573,3.2234,0;1.983,3.0439,0;-.7407,-3.222,0;.1533,2.2236,0;1.879,2.0441,0;.5397,-4.393,0;.9136,-2.6988,0;1.1716,3.6285,0;-.068,-2.4821,0;.9636,1.6289,0;-.5982,-.8144,0;-.1305,-.5195,0;-3.2852,-.4992,0;-3.2856,.5069,0;-2.9659,-.0171,0;-1.5469,-.4983,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-1.5474,.5076,0;1.3785,5.6178,0;1.2224,-3.6553,0;;.7826,-.1117,0;-.2339,-1.5141,0;-.5899,.8205,0;-.7799,-4.5448,0;-.1471,3.5174,0;2.4392,3.2484,0;-1.229,-3.1143,0;-.3039,2.0211,0;2.2847,1.7519,0;.6891,-4.8702,0;1.25,-2.3288,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.7781,.4203,0;-3.4559,.977,0;-3.3513,-.3357,0;-3.3524,.3001,0;-1.495,-.9956,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;1.1874,-.4052,0;
Duplicates	CHEMBL5186765
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186765.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186765.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186765.sdf