CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192747 (2535175)

Formula C₂₁H₂₁N₃O₂

MW 347.42

InChIKey QTQGVRORJQFHEJ-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 23.48272

PM7_Total_Energy_ev -4010.30646

PM7_Electronic_Energy_ev -32945.09236

PM7_Dipole_Debye 2.93976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.711

PM7_LUMO_Energy_ev -0.905

PM7_COSMO_Area_square_ang 357.28

PM7_COSMO_Volue_cubic_ang 411.38

PM7_Electron_Affinity_ev 0.905

PM7_Ionization_Energy_ev 8.711

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 2.9614224955162696

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

SMILES c1cc(cnc1)C2=NOC3(C2C4CCC3C4)C(=O)Nc5ccc(cc5)C

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

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

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

AuxInfo 1/1/N:21,1,2,3,4,14,15,5,6,7,16,8,10,18,9,19,11,17,12,13,20,22,24,23,25,26/E:(4,5)(8,9)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;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:-.4419,-4.1764,0;-.7407,-3.222,0;.2573,3.2234,0;1.983,3.0439,0;.1533,2.2236,0;1.879,2.0441,0;.5397,-4.393,0;.9136,-2.6988,0;-.068,-2.4821,0;1.1716,3.6285,0;.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;1.275,4.6231,0;1.2224,-3.6553,0;;.7826,-.1117,0;-.2339,-1.5141,0;-.5899,.8205,0;-.7799,-4.5448,0;-1.229,-3.1143,0;-.1471,3.5174,0;2.4392,3.2484,0;-.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;1.7723,4.5714,0;.7777,4.6748,0;1.3267,5.1204,0;1.1874,-.4052,0;

Duplicates CHEMBL5192747

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192747.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192747.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192747.sdf

Formula	C₂₁H₂₁N₃O₂
MW	347.42
InChIKey	QTQGVRORJQFHEJ-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	23.48272
PM7_Total_Energy_ev	-4010.30646
PM7_Electronic_Energy_ev	-32945.09236
PM7_Dipole_Debye	2.93976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.711
PM7_LUMO_Energy_ev	-0.905
PM7_COSMO_Area_square_ang	357.28
PM7_COSMO_Volue_cubic_ang	411.38
PM7_Electron_Affinity_ev	0.905
PM7_Ionization_Energy_ev	8.711
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	2.9614224955162696
OPENEYE_Name	(1~{S},2~{R},6~{R},7~{R})-~{N}-(p-tolyl)-5-(3-pyridyl)-3-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-4-ene-2-carboxamide
SMILES	c1cc(cnc1)C2=NOC3(C2C4CCC3C4)C(=O)Nc5ccc(cc5)C
Canonical_SMILES	Cc1ccc(cc1)NC(=O)[C@@]12ON=C([C@H]2[C@H]2C[C@@H]1CC2)c1cccnc1
InChI	1/C21H21N3O2/c1-13-4-8-17(9-5-13)23-20(25)21-16-7-6-14(11-16)18(21)19(24-26-21)15-3-2-10-22-12-15/h2-5,8-10,12,14,16,18H,6-7,11H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C21H21N3O2/c1-13-4-8-17(9-5-13)23-20(25)21-16-7-6-14(11-16)18(21)19(24-26-21)15-3-2-10-22-12-15/h2-5,8-10,12,14,16,18H,6-7,11H2,1H3,(H,23,25)/t14-,16+,18-,21-/m1/s1
AuxInfo	1/1/N:21,1,2,3,4,14,15,5,6,7,16,8,10,18,9,19,11,17,12,13,20,22,24,23,25,26/E:(4,5)(8,9)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;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:-.4419,-4.1764,0;-.7407,-3.222,0;.2573,3.2234,0;1.983,3.0439,0;.1533,2.2236,0;1.879,2.0441,0;.5397,-4.393,0;.9136,-2.6988,0;-.068,-2.4821,0;1.1716,3.6285,0;.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;1.275,4.6231,0;1.2224,-3.6553,0;;.7826,-.1117,0;-.2339,-1.5141,0;-.5899,.8205,0;-.7799,-4.5448,0;-1.229,-3.1143,0;-.1471,3.5174,0;2.4392,3.2484,0;-.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;1.7723,4.5714,0;.7777,4.6748,0;1.3267,5.1204,0;1.1874,-.4052,0;
Duplicates	CHEMBL5192747
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192747.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192747.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192747.sdf