CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196053 (2538811)

Formula C₂₀H₁₉N₃O₂

MW 333.39

InChIKey QDORZDUKJUVVTR-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 2.7481

PSA 63.58

MR 98.4777

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.58988

PM7_Total_Energy_ev -3860.17629

PM7_Electronic_Energy_ev -31062.3611

PM7_Dipole_Debye 3.11859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 338.4

PM7_COSMO_Volue_cubic_ang 391.2

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 8.018

PM7_Global_Hardness_ev 4.009

PM7_Global_Softness_ev 0.24943876278373658

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -1.00225

PM7_Electrophilicity_ev 3.0362130207034173

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

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

Canonical_SMILES O=C([C@@]12ON=C([C@H]2[C@H]2C[C@@H]1CC2)c1cccnc1)Nc1ccccc1

InChI 1/C20H19N3O2/c24-19(22-16-6-2-1-3-7-16)20-15-9-8-13(11-15)17(20)18(23-25-20)14-5-4-10-21-12-14/h1-7,10,12-13,15,17H,8-9,11H2,(H,22,24)/f/h22H

InChI_3D 1S/C20H19N3O2/c24-19(22-16-6-2-1-3-7-16)20-15-9-8-13(11-15)17(20)18(23-25-20)14-5-4-10-21-12-14/h1-7,10,12-13,15,17H,8-9,11H2,(H,22,24)/t13-,15+,17-,20-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,14,15,8,16,9,18,10,19,11,17,12,13,20,21,23,22,24,25/E:(2,3)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;s10;;;s14;;s12;s14s16s17;s15s16;s13s17s19;d8s9;d12;s11s13;d13;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s19;s23;/rC:1.1716,3.6285,0;.2573,3.2234,0;1.983,3.0439,0;-.4419,-4.1764,0;-.7407,-3.222,0;.1533,2.2236,0;1.879,2.0441,0;.5397,-4.393,0;.9136,-2.6988,0;-.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;1.2224,-3.6553,0;;.7826,-.1117,0;-.2339,-1.5141,0;-.5899,.8205,0;1.2233,4.1258,0;-.1471,3.5174,0;2.4392,3.2484,0;-.7799,-4.5448,0;-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 CHEMBL5196053

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196053.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196053.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196053.sdf

Formula	C₂₀H₁₉N₃O₂
MW	333.39
InChIKey	QDORZDUKJUVVTR-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	2.7481
PSA	63.58
MR	98.4777
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.58988
PM7_Total_Energy_ev	-3860.17629
PM7_Electronic_Energy_ev	-31062.3611
PM7_Dipole_Debye	3.11859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	338.4
PM7_COSMO_Volue_cubic_ang	391.2
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	8.018
PM7_Global_Hardness_ev	4.009
PM7_Global_Softness_ev	0.24943876278373658
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-1.00225
PM7_Electrophilicity_ev	3.0362130207034173
OPENEYE_Name	(1~{S},2~{R},6~{R},7~{R})-~{N}-phenyl-5-(3-pyridyl)-3-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-4-ene-2-carboxamide
SMILES	c1ccc(cc1)NC(=O)C23C(C(=NO2)c4cccnc4)C5CCC3C5
Canonical_SMILES	O=C([C@@]12ON=C([C@H]2[C@H]2C[C@@H]1CC2)c1cccnc1)Nc1ccccc1
InChI	1/C20H19N3O2/c24-19(22-16-6-2-1-3-7-16)20-15-9-8-13(11-15)17(20)18(23-25-20)14-5-4-10-21-12-14/h1-7,10,12-13,15,17H,8-9,11H2,(H,22,24)/f/h22H
InChI_3D	1S/C20H19N3O2/c24-19(22-16-6-2-1-3-7-16)20-15-9-8-13(11-15)17(20)18(23-25-20)14-5-4-10-21-12-14/h1-7,10,12-13,15,17H,8-9,11H2,(H,22,24)/t13-,15+,17-,20-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,14,15,8,16,9,18,10,19,11,17,12,13,20,21,23,22,24,25/E:(2,3)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;s10;;;s14;;s12;s14s16s17;s15s16;s13s17s19;d8s9;d12;s11s13;d13;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s19;s23;/rC:1.1716,3.6285,0;.2573,3.2234,0;1.983,3.0439,0;-.4419,-4.1764,0;-.7407,-3.222,0;.1533,2.2236,0;1.879,2.0441,0;.5397,-4.393,0;.9136,-2.6988,0;-.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;1.2224,-3.6553,0;;.7826,-.1117,0;-.2339,-1.5141,0;-.5899,.8205,0;1.2233,4.1258,0;-.1471,3.5174,0;2.4392,3.2484,0;-.7799,-4.5448,0;-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	CHEMBL5196053
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196053.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196053.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196053.sdf