CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108711_p7 (9333)

Formula C₁₉H₂₇N₂O₂

MW 315.43

InChIKey ZNUJVXOGMPLXNC-IKCBJEBANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 53

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 2.96

logP 3.2981

PSA 42.77

MR 95.6289

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.33205

PM7_Total_Energy_ev -3655.65546

PM7_Electronic_Energy_ev -29965.95218

PM7_Dipole_Debye 21.40399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.915

PM7_LUMO_Energy_ev -3.663

PM7_COSMO_Area_square_ang 346.11

PM7_COSMO_Volue_cubic_ang 399.99

PM7_Electron_Affinity_ev 3.663

PM7_Ionization_Energy_ev 10.915

PM7_Energy_Gap_ev 7.252

PM7_Global_Hardness_ev 3.626

PM7_Global_Softness_ev 0.27578599007170435

PM7_Chemical_Potential_ev -7.289

PM7_Electronigativity_ev 7.289

PM7_Back_Donation_Energy_ev -0.9065

PM7_Electrophilicity_ev 7.326188775510204

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

SMILES c1cc(c2c(c1)OC(C2)(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)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)/p+1/fC19H27N2O2/h20-21H/q+1

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)/p+1/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:50cCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-1.1924,4.4541,0;-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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;1.3025,.2312,0;-2.4162,4.06,0;

Duplicates CHEMBL108711_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108711_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108711_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108711_p7.sdf

Formula	C₁₉H₂₇N₂O₂
MW	315.43
InChIKey	ZNUJVXOGMPLXNC-IKCBJEBANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	53
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	2.96
logP	3.2981
PSA	42.77
MR	95.6289
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.33205
PM7_Total_Energy_ev	-3655.65546
PM7_Electronic_Energy_ev	-29965.95218
PM7_Dipole_Debye	21.40399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.915
PM7_LUMO_Energy_ev	-3.663
PM7_COSMO_Area_square_ang	346.11
PM7_COSMO_Volue_cubic_ang	399.99
PM7_Electron_Affinity_ev	3.663
PM7_Ionization_Energy_ev	10.915
PM7_Energy_Gap_ev	7.252
PM7_Global_Hardness_ev	3.626
PM7_Global_Softness_ev	0.27578599007170435
PM7_Chemical_Potential_ev	-7.289
PM7_Electronigativity_ev	7.289
PM7_Back_Donation_Energy_ev	-0.9065
PM7_Electrophilicity_ev	7.326188775510204
OPENEYE_Name	2,2-dimethyl-~{N}-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3~{H}-benzofuran-4-carboxamide
SMILES	c1cc(c2c(c1)OC(C2)(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)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)/p+1/fC19H27N2O2/h20-21H/q+1
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)/p+1/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:50cCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-1.1924,4.4541,0;-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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;1.3025,.2312,0;-2.4162,4.06,0;
Duplicates	CHEMBL108711_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108711_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108711_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108711_p7.sdf