CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108021_p7 (8586)

Formula C₂₀H₂₉N₂O₂

MW 329.46

InChIKey FPXYCDTUQZMDAV-OMOKUFMLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.6065

PSA 42.77

MR 100.595

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.64077

PM7_Total_Energy_ev -3805.93614

PM7_Electronic_Energy_ev -32630.70454

PM7_Dipole_Debye 16.88936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.975

PM7_LUMO_Energy_ev -3.462

PM7_COSMO_Area_square_ang 360.09

PM7_COSMO_Volue_cubic_ang 421.71

PM7_Electron_Affinity_ev 3.462

PM7_Ionization_Energy_ev 10.975

PM7_Energy_Gap_ev 7.513

PM7_Global_Hardness_ev 3.7565

PM7_Global_Softness_ev 0.2662052442433116

PM7_Chemical_Potential_ev -7.2185

PM7_Electronigativity_ev 7.2185

PM7_Back_Donation_Energy_ev -0.939125

PM7_Electrophilicity_ev 6.935544023692267

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

SMILES c1c(c2c(cc1C)CC(O2)(C)C)C(=O)NC3CC4CCC(C3)[NH+]4C

Canonical_SMILES C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)NC(=O)c1cc(C)cc2c1OC(C2)(C)C

InChI 1/C20H28N2O2/c1-12-7-13-11-20(2,3)24-18(13)17(8-12)19(23)21-14-9-15-5-6-16(10-14)22(15)4/h7-8,14-16H,5-6,9-11H2,1-4H3,(H,21,23)/p+1/fC20H29N2O2/h21-22H/q+1

InChI_3D 1S/C20H28N2O2/c1-12-7-13-11-20(2,3)24-18(13)17(8-12)19(23)21-14-9-15-5-6-16(10-14)22(15)4/h7-8,14-16H,5-6,9-11H2,1-4H3,(H,21,23)/p+1/t14-,15-,16+

AuxInfo 1/1/N:17,18,19,20,9,10,2,1,11,12,8,5,4,15,13,14,3,6,7,16,22,21,23,24/E:(2,3)(5,6)(9,10)(15,16)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s3;s4;;s9;;;s9s11;s10s12;s11s12;s8;s5;s16;s16;;s13s14s20;s7s15;d7;s6s16;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:2.6981,-2.1853,0;4.3194,-1.5644,0;2.3328,-1.2482,0;3.9654,-.6291,0;3.6914,-2.3433,0;2.9709,-.4708,0;1.3452,-1.091,0;4.4234,.2679,0;-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;;3.7118,.9806,0;4.0504,-3.2767,0;3.1677,1.8196,0;5.0725,2.0809,0;-1.1924,4.4541,0;-1.9728,3.8288,0;.9876,-.1572,0;.7153,-1.8677,0;2.8142,.524,0;2.3843,-2.5745,0;4.8131,-1.6432,0;4.7383,.6562,0;4.8425,-.0048,0;-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;4.517,-3.0972,0;3.5837,-3.4562,0;4.2299,-3.7433,0;2.7482,1.5476,0;3.5872,2.0916,0;2.8956,2.2391,0;5.3869,1.6921,0;4.7582,2.4697,0;5.4613,2.3953,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;1.3025,.2312,0;-2.4162,4.06,0;

Duplicates CHEMBL108021_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108021_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108021_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108021_p7.sdf

Formula	C₂₀H₂₉N₂O₂
MW	329.46
InChIKey	FPXYCDTUQZMDAV-OMOKUFMLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.6065
PSA	42.77
MR	100.595
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.64077
PM7_Total_Energy_ev	-3805.93614
PM7_Electronic_Energy_ev	-32630.70454
PM7_Dipole_Debye	16.88936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.975
PM7_LUMO_Energy_ev	-3.462
PM7_COSMO_Area_square_ang	360.09
PM7_COSMO_Volue_cubic_ang	421.71
PM7_Electron_Affinity_ev	3.462
PM7_Ionization_Energy_ev	10.975
PM7_Energy_Gap_ev	7.513
PM7_Global_Hardness_ev	3.7565
PM7_Global_Softness_ev	0.2662052442433116
PM7_Chemical_Potential_ev	-7.2185
PM7_Electronigativity_ev	7.2185
PM7_Back_Donation_Energy_ev	-0.939125
PM7_Electrophilicity_ev	6.935544023692267
OPENEYE_Name	2,2,5-trimethyl-~{N}-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3~{H}-benzofuran-7-carboxamide
SMILES	c1c(c2c(cc1C)CC(O2)(C)C)C(=O)NC3CC4CCC(C3)[NH+]4C
Canonical_SMILES	C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)NC(=O)c1cc(C)cc2c1OC(C2)(C)C
InChI	1/C20H28N2O2/c1-12-7-13-11-20(2,3)24-18(13)17(8-12)19(23)21-14-9-15-5-6-16(10-14)22(15)4/h7-8,14-16H,5-6,9-11H2,1-4H3,(H,21,23)/p+1/fC20H29N2O2/h21-22H/q+1
InChI_3D	1S/C20H28N2O2/c1-12-7-13-11-20(2,3)24-18(13)17(8-12)19(23)21-14-9-15-5-6-16(10-14)22(15)4/h7-8,14-16H,5-6,9-11H2,1-4H3,(H,21,23)/p+1/t14-,15-,16+
AuxInfo	1/1/N:17,18,19,20,9,10,2,1,11,12,8,5,4,15,13,14,3,6,7,16,22,21,23,24/E:(2,3)(5,6)(9,10)(15,16)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s3;s4;;s9;;;s9s11;s10s12;s11s12;s8;s5;s16;s16;;s13s14s20;s7s15;d7;s6s16;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:2.6981,-2.1853,0;4.3194,-1.5644,0;2.3328,-1.2482,0;3.9654,-.6291,0;3.6914,-2.3433,0;2.9709,-.4708,0;1.3452,-1.091,0;4.4234,.2679,0;-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;;3.7118,.9806,0;4.0504,-3.2767,0;3.1677,1.8196,0;5.0725,2.0809,0;-1.1924,4.4541,0;-1.9728,3.8288,0;.9876,-.1572,0;.7153,-1.8677,0;2.8142,.524,0;2.3843,-2.5745,0;4.8131,-1.6432,0;4.7383,.6562,0;4.8425,-.0048,0;-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;4.517,-3.0972,0;3.5837,-3.4562,0;4.2299,-3.7433,0;2.7482,1.5476,0;3.5872,2.0916,0;2.8956,2.2391,0;5.3869,1.6921,0;4.7582,2.4697,0;5.4613,2.3953,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;1.3025,.2312,0;-2.4162,4.06,0;
Duplicates	CHEMBL108021_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108021_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108021_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108021_p7.sdf