CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108711_p0 (9332)

Formula C₁₉H₂₆N₂O₂

MW 314.43

InChIKey ZNUJVXOGMPLXNC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.0839

PSA 41.57

MR 94.6662

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.54412

PM7_Total_Energy_ev -3648.40451

PM7_Electronic_Energy_ev -29544.05123

PM7_Dipole_Debye 2.57123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -0.275

PM7_COSMO_Area_square_ang 344.5

PM7_COSMO_Volue_cubic_ang 396.15

PM7_Electron_Affinity_ev 0.275

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 8.679

PM7_Global_Hardness_ev 4.3395

PM7_Global_Softness_ev 0.23044129508007835

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -1.084875

PM7_Electrophilicity_ev 2.4534635614702154

OPENEYE_Name 2,2-dimethyl-~{N}-[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3~{H}-benzofuran-4-carboxamide

SMILES c1cc(c2c(c1)OC(C2)(C)C)C(=O)NC3CC4CCC(C3)N4C

Canonical_SMILES CN1[C@@H]2CC[C@H]1C[C@@H](C2)NC(=O)c1cccc2c1CC(O2)(C)C

InChI 1/C19H26N2O2/c1-19(2)11-16-15(5-4-6-17(16)23-19)18(22)20-12-9-13-7-8-14(10-12)21(13)3/h4-6,12-14H,7-11H2,1-3H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H26N2O2/c1-19(2)11-16-15(5-4-6-17(16)23-19)18(22)20-12-9-13-7-8-14(10-12)21(13)3/h4-6,12-14H,7-11H2,1-3H3,(H,20,22)/t12-,13-,14+

AuxInfo 1/1/N:17,18,19,1,2,3,9,10,11,12,8,15,13,14,4,5,6,7,16,21,20,22,23/E:(1,2)(7,8)(9,10)(13,14)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;;s9;;;s9s11;s10s12;s11s12;s8;s16;s16;;s13s14s19;s7s15;d7;s6s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:3.6807,-2.3424,0;2.6875,-2.1838,0;4.3192,-1.5654,0;2.3328,-1.2482,0;2.9601,-.4694,0;3.9545,-.6282,0;1.3452,-1.091,0;2.8037,.5255,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;3.7017,.9816,0;4.4797,1.6099,0;2.7505,2.4506,0;-2.0701,4.8241,0;-1.9728,3.8288,0;.9876,-.1572,0;.7153,-1.8677,0;4.4127,.2686,0;3.8579,-2.81,0;2.3718,-2.5716,0;4.813,-1.6443,0;2.6251,.9925,0;2.3206,.3967,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;4.7938,1.2209,0;4.1655,1.9989,0;4.8687,1.924,0;3.1701,2.7223,0;2.3308,2.1788,0;2.4787,2.8703,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;1.3025,.2312,0;

Duplicates CHEMBL108711_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108711_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108711_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108711_p0.sdf

Formula	C₁₉H₂₆N₂O₂
MW	314.43
InChIKey	ZNUJVXOGMPLXNC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.0839
PSA	41.57
MR	94.6662
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.54412
PM7_Total_Energy_ev	-3648.40451
PM7_Electronic_Energy_ev	-29544.05123
PM7_Dipole_Debye	2.57123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-0.275
PM7_COSMO_Area_square_ang	344.5
PM7_COSMO_Volue_cubic_ang	396.15
PM7_Electron_Affinity_ev	0.275
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	8.679
PM7_Global_Hardness_ev	4.3395
PM7_Global_Softness_ev	0.23044129508007835
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-1.084875
PM7_Electrophilicity_ev	2.4534635614702154
OPENEYE_Name	2,2-dimethyl-~{N}-[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3~{H}-benzofuran-4-carboxamide
SMILES	c1cc(c2c(c1)OC(C2)(C)C)C(=O)NC3CC4CCC(C3)N4C
Canonical_SMILES	CN1[C@@H]2CC[C@H]1C[C@@H](C2)NC(=O)c1cccc2c1CC(O2)(C)C
InChI	1/C19H26N2O2/c1-19(2)11-16-15(5-4-6-17(16)23-19)18(22)20-12-9-13-7-8-14(10-12)21(13)3/h4-6,12-14H,7-11H2,1-3H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H26N2O2/c1-19(2)11-16-15(5-4-6-17(16)23-19)18(22)20-12-9-13-7-8-14(10-12)21(13)3/h4-6,12-14H,7-11H2,1-3H3,(H,20,22)/t12-,13-,14+
AuxInfo	1/1/N:17,18,19,1,2,3,9,10,11,12,8,15,13,14,4,5,6,7,16,21,20,22,23/E:(1,2)(7,8)(9,10)(13,14)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;;s9;;;s9s11;s10s12;s11s12;s8;s16;s16;;s13s14s19;s7s15;d7;s6s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:3.6807,-2.3424,0;2.6875,-2.1838,0;4.3192,-1.5654,0;2.3328,-1.2482,0;2.9601,-.4694,0;3.9545,-.6282,0;1.3452,-1.091,0;2.8037,.5255,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;3.7017,.9816,0;4.4797,1.6099,0;2.7505,2.4506,0;-2.0701,4.8241,0;-1.9728,3.8288,0;.9876,-.1572,0;.7153,-1.8677,0;4.4127,.2686,0;3.8579,-2.81,0;2.3718,-2.5716,0;4.813,-1.6443,0;2.6251,.9925,0;2.3206,.3967,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;4.7938,1.2209,0;4.1655,1.9989,0;4.8687,1.924,0;3.1701,2.7223,0;2.3308,2.1788,0;2.4787,2.8703,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;1.3025,.2312,0;
Duplicates	CHEMBL108711_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108711_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108711_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108711_p0.sdf