CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108958_p0 (9586)

Formula C₂₀H₂₈N₂O₃

MW 344.45

InChIKey NDRSNGMDICIPJH-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.0925

PSA 50.8

MR 101.158

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.43751

PM7_Total_Energy_ev -4093.19002

PM7_Electronic_Energy_ev -34524.13133

PM7_Dipole_Debye 5.11485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.57

PM7_LUMO_Energy_ev -0.348

PM7_COSMO_Area_square_ang 367.63

PM7_COSMO_Volue_cubic_ang 432.21

PM7_Electron_Affinity_ev 0.348

PM7_Ionization_Energy_ev 8.57

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -4.459

PM7_Electronigativity_ev 4.459

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 2.418229262953053

OPENEYE_Name 5-methoxy-2,2-dimethyl-~{N}-[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3~{H}-benzofuran-7-carboxamide

SMILES c1c(c2c(cc1OC)CC(O2)(C)C)C(=O)NC3CC4CCC(C3)N4C

Canonical_SMILES COc1cc2CC(Oc2c(c1)C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C)(C)C

InChI 1/C20H28N2O3/c1-20(2)11-12-7-16(24-4)10-17(18(12)25-20)19(23)21-13-8-14-5-6-15(9-13)22(14)3/h7,10,13-15H,5-6,8-9,11H2,1-4H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H28N2O3/c1-20(2)11-12-7-16(24-4)10-17(18(12)25-20)19(23)21-13-8-14-5-6-15(9-13)22(14)3/h7,10,13-15H,5-6,8-9,11H2,1-4H3,(H,21,23)/t13-,14-,15+

AuxInfo 1/1/N:17,18,19,20,9,10,2,11,12,1,8,4,15,13,14,6,3,5,7,16,22,21,23,25,24/E:(1,2)(5,6)(8,9)(14,15)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;s4;;s9;;;s9s11;s10s12;s11s12;s8;s16;s16;;;s13s14s19;s7s15;d7;s5s16;s6s20;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:2.9703,-.4747,0;4.5916,.1461,0;2.605,.4623,0;4.2376,1.0814,0;3.2432,1.2397,0;3.9636,-.6328,0;1.6175,.6195,0;4.6956,1.9784,0;-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;;3.984,2.6911,0;3.4399,3.5301,0;5.3448,3.7914,0;-2.0701,4.8241,0;5.3104,-1.7219,0;-1.9728,3.8288,0;.9876,-.1572,0;1.2598,1.5533,0;3.0865,2.2345,0;4.3226,-1.5662,0;2.6565,-.864,0;5.0854,.0673,0;5.0106,2.3667,0;5.1147,1.7057,0;-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;3.0204,3.2581,0;3.8594,3.8022,0;3.1679,3.9496,0;5.6592,3.4026,0;5.0304,4.1802,0;5.7336,4.1058,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;5.3883,-1.228,0;5.2325,-2.2158,0;5.8043,-1.7998,0;1.1664,-.6241,0;

Duplicates CHEMBL108958_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108958_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108958_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108958_p0.sdf

Formula	C₂₀H₂₈N₂O₃
MW	344.45
InChIKey	NDRSNGMDICIPJH-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.0925
PSA	50.8
MR	101.158
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.43751
PM7_Total_Energy_ev	-4093.19002
PM7_Electronic_Energy_ev	-34524.13133
PM7_Dipole_Debye	5.11485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.57
PM7_LUMO_Energy_ev	-0.348
PM7_COSMO_Area_square_ang	367.63
PM7_COSMO_Volue_cubic_ang	432.21
PM7_Electron_Affinity_ev	0.348
PM7_Ionization_Energy_ev	8.57
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-4.459
PM7_Electronigativity_ev	4.459
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	2.418229262953053
OPENEYE_Name	5-methoxy-2,2-dimethyl-~{N}-[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3~{H}-benzofuran-7-carboxamide
SMILES	c1c(c2c(cc1OC)CC(O2)(C)C)C(=O)NC3CC4CCC(C3)N4C
Canonical_SMILES	COc1cc2CC(Oc2c(c1)C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C)(C)C
InChI	1/C20H28N2O3/c1-20(2)11-12-7-16(24-4)10-17(18(12)25-20)19(23)21-13-8-14-5-6-15(9-13)22(14)3/h7,10,13-15H,5-6,8-9,11H2,1-4H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H28N2O3/c1-20(2)11-12-7-16(24-4)10-17(18(12)25-20)19(23)21-13-8-14-5-6-15(9-13)22(14)3/h7,10,13-15H,5-6,8-9,11H2,1-4H3,(H,21,23)/t13-,14-,15+
AuxInfo	1/1/N:17,18,19,20,9,10,2,11,12,1,8,4,15,13,14,6,3,5,7,16,22,21,23,25,24/E:(1,2)(5,6)(8,9)(14,15)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;s4;;s9;;;s9s11;s10s12;s11s12;s8;s16;s16;;;s13s14s19;s7s15;d7;s5s16;s6s20;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:2.9703,-.4747,0;4.5916,.1461,0;2.605,.4623,0;4.2376,1.0814,0;3.2432,1.2397,0;3.9636,-.6328,0;1.6175,.6195,0;4.6956,1.9784,0;-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;;3.984,2.6911,0;3.4399,3.5301,0;5.3448,3.7914,0;-2.0701,4.8241,0;5.3104,-1.7219,0;-1.9728,3.8288,0;.9876,-.1572,0;1.2598,1.5533,0;3.0865,2.2345,0;4.3226,-1.5662,0;2.6565,-.864,0;5.0854,.0673,0;5.0106,2.3667,0;5.1147,1.7057,0;-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;3.0204,3.2581,0;3.8594,3.8022,0;3.1679,3.9496,0;5.6592,3.4026,0;5.0304,4.1802,0;5.7336,4.1058,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;5.3883,-1.228,0;5.2325,-2.2158,0;5.8043,-1.7998,0;1.1664,-.6241,0;
Duplicates	CHEMBL108958_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108958_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108958_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108958_p0.sdf