CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108958_p7 (9587)

Formula C₂₀H₂₉N₂O₃

MW 345.46

InChIKey NDRSNGMDICIPJH-QMYOXWHHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.3067

PSA 52

MR 102.121

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.39231

PM7_Total_Energy_ev -4100.61777

PM7_Electronic_Energy_ev -34929.90781

PM7_Dipole_Debye 17.65648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.582

PM7_LUMO_Energy_ev -3.462

PM7_COSMO_Area_square_ang 370.66

PM7_COSMO_Volue_cubic_ang 434.95

PM7_Electron_Affinity_ev 3.462

PM7_Ionization_Energy_ev 10.582

PM7_Energy_Gap_ev 7.12

PM7_Global_Hardness_ev 3.56

PM7_Global_Softness_ev 0.2808988764044944

PM7_Chemical_Potential_ev -7.022

PM7_Electronigativity_ev 7.022

PM7_Back_Donation_Energy_ev -0.89

PM7_Electrophilicity_ev 6.925348876404494

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

SMILES c1c(c2c(cc1OC)CC(O2)(C)C)C(=O)NC3CC4CCC(C3)[NH+]4C

Canonical_SMILES COc1cc2CC(Oc2c(c1)C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C)(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)/p+1/fC20H29N2O3/h21-22H/q+1

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)/p+1/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:54cCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-1.1924,4.4541,0;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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;5.3883,-1.228,0;5.2325,-2.2158,0;5.8043,-1.7998,0;1.1664,-.6241,0;-2.4162,4.06,0;

Duplicates CHEMBL108958_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108958_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108958_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108958_p7.sdf

Formula	C₂₀H₂₉N₂O₃
MW	345.46
InChIKey	NDRSNGMDICIPJH-QMYOXWHHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.3067
PSA	52
MR	102.121
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.39231
PM7_Total_Energy_ev	-4100.61777
PM7_Electronic_Energy_ev	-34929.90781
PM7_Dipole_Debye	17.65648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.582
PM7_LUMO_Energy_ev	-3.462
PM7_COSMO_Area_square_ang	370.66
PM7_COSMO_Volue_cubic_ang	434.95
PM7_Electron_Affinity_ev	3.462
PM7_Ionization_Energy_ev	10.582
PM7_Energy_Gap_ev	7.12
PM7_Global_Hardness_ev	3.56
PM7_Global_Softness_ev	0.2808988764044944
PM7_Chemical_Potential_ev	-7.022
PM7_Electronigativity_ev	7.022
PM7_Back_Donation_Energy_ev	-0.89
PM7_Electrophilicity_ev	6.925348876404494
OPENEYE_Name	5-methoxy-2,2-dimethyl-~{N}-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3~{H}-benzofuran-7-carboxamide
SMILES	c1c(c2c(cc1OC)CC(O2)(C)C)C(=O)NC3CC4CCC(C3)[NH+]4C
Canonical_SMILES	COc1cc2CC(Oc2c(c1)C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C)(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)/p+1/fC20H29N2O3/h21-22H/q+1
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)/p+1/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:54cCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-1.1924,4.4541,0;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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;5.3883,-1.228,0;5.2325,-2.2158,0;5.8043,-1.7998,0;1.1664,-.6241,0;-2.4162,4.06,0;
Duplicates	CHEMBL108958_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108958_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108958_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108958_p7.sdf