CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195876 (2538617)

Formula C₂₁H₂₁N₃O₂

MW 347.42

InChIKey XRNHAKBGQSAPJY-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 51

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 3.81

logP 3.0565

PSA 63.58

MR 103.444

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.33468

PM7_Total_Energy_ev -4010.24425

PM7_Electronic_Energy_ev -33396.32961

PM7_Dipole_Debye 3.56316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 352.42

PM7_COSMO_Volue_cubic_ang 414.24

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -4.855

PM7_Electronigativity_ev 4.855

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 2.993526162052324

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

SMILES c1ccc(c(c1)C)NC(=O)C23C(C(=NO2)c4cccnc4)C5CCC3C5

Canonical_SMILES Cc1ccccc1NC(=O)[C@@]12ON=C([C@H]2[C@H]2C[C@@H]1CC2)c1cccnc1

InChI 1/C21H21N3O2/c1-13-5-2-3-7-17(13)23-20(25)21-16-9-8-14(11-16)18(21)19(24-26-21)15-6-4-10-22-12-15/h2-7,10,12,14,16,18H,8-9,11H2,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C21H21N3O2/c1-13-5-2-3-7-17(13)23-20(25)21-16-9-8-14(11-16)18(21)19(24-26-21)15-6-4-10-22-12-15/h2-7,10,12,14,16,18H,8-9,11H2,1H3,(H,23,25)/t14-,16+,18-,21-/m1/s1

AuxInfo 1/1/N:21,1,2,3,5,4,6,14,15,7,16,8,10,18,9,19,11,17,12,13,20,22,24,23,25,26/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;s9;;;s14;;s12;s14s16s17;s15s16;s13s17s19;s10;d7s8;d12;s11s13;d13;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s24;/rC:1.1716,3.6285,0;.2573,3.2234,0;-.4419,-4.1764,0;-.7407,-3.222,0;1.983,3.0439,0;.1533,2.2236,0;.5397,-4.393,0;.9136,-2.6988,0;-.068,-2.4821,0;1.879,2.0441,0;.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;2.6904,1.4596,0;1.2224,-3.6553,0;;.7826,-.1117,0;-.2339,-1.5141,0;-.5899,.8205,0;1.2233,4.1258,0;-.1471,3.5174,0;-.7799,-4.5448,0;-1.229,-3.1143,0;2.4392,3.2484,0;-.3039,2.0211,0;.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;2.3981,1.0539,0;2.9826,1.8653,0;3.0961,1.1673,0;1.1874,-.4052,0;

Duplicates CHEMBL5195876

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195876.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195876.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195876.sdf

Formula	C₂₁H₂₁N₃O₂
MW	347.42
InChIKey	XRNHAKBGQSAPJY-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	51
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	3.81
logP	3.0565
PSA	63.58
MR	103.444
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.33468
PM7_Total_Energy_ev	-4010.24425
PM7_Electronic_Energy_ev	-33396.32961
PM7_Dipole_Debye	3.56316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	352.42
PM7_COSMO_Volue_cubic_ang	414.24
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-4.855
PM7_Electronigativity_ev	4.855
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	2.993526162052324
OPENEYE_Name	(1~{S},2~{R},6~{R},7~{R})-~{N}-(o-tolyl)-5-(3-pyridyl)-3-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-4-ene-2-carboxamide
SMILES	c1ccc(c(c1)C)NC(=O)C23C(C(=NO2)c4cccnc4)C5CCC3C5
Canonical_SMILES	Cc1ccccc1NC(=O)[C@@]12ON=C([C@H]2[C@H]2C[C@@H]1CC2)c1cccnc1
InChI	1/C21H21N3O2/c1-13-5-2-3-7-17(13)23-20(25)21-16-9-8-14(11-16)18(21)19(24-26-21)15-6-4-10-22-12-15/h2-7,10,12,14,16,18H,8-9,11H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C21H21N3O2/c1-13-5-2-3-7-17(13)23-20(25)21-16-9-8-14(11-16)18(21)19(24-26-21)15-6-4-10-22-12-15/h2-7,10,12,14,16,18H,8-9,11H2,1H3,(H,23,25)/t14-,16+,18-,21-/m1/s1
AuxInfo	1/1/N:21,1,2,3,5,4,6,14,15,7,16,8,10,18,9,19,11,17,12,13,20,22,24,23,25,26/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;s9;;;s14;;s12;s14s16s17;s15s16;s13s17s19;s10;d7s8;d12;s11s13;d13;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s24;/rC:1.1716,3.6285,0;.2573,3.2234,0;-.4419,-4.1764,0;-.7407,-3.222,0;1.983,3.0439,0;.1533,2.2236,0;.5397,-4.393,0;.9136,-2.6988,0;-.068,-2.4821,0;1.879,2.0441,0;.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;2.6904,1.4596,0;1.2224,-3.6553,0;;.7826,-.1117,0;-.2339,-1.5141,0;-.5899,.8205,0;1.2233,4.1258,0;-.1471,3.5174,0;-.7799,-4.5448,0;-1.229,-3.1143,0;2.4392,3.2484,0;-.3039,2.0211,0;.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;2.3981,1.0539,0;2.9826,1.8653,0;3.0961,1.1673,0;1.1874,-.4052,0;
Duplicates	CHEMBL5195876
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195876.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195876.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195876.sdf