CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106919_p7 (7342)

Formula C₁₉H₂₇N₂O₂

MW 315.43

InChIKey DUBLWRYEIGALGI-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 66.85388

PM7_Total_Energy_ev -3655.69978

PM7_Electronic_Energy_ev -29370.76859

PM7_Dipole_Debye 19.24793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.955

PM7_LUMO_Energy_ev -3.595

PM7_COSMO_Area_square_ang 349.63

PM7_COSMO_Volue_cubic_ang 397.75

PM7_Electron_Affinity_ev 3.595

PM7_Ionization_Energy_ev 10.955

PM7_Energy_Gap_ev 7.36

PM7_Global_Hardness_ev 3.68

PM7_Global_Softness_ev 0.2717391304347826

PM7_Chemical_Potential_ev -7.275

PM7_Electronigativity_ev 7.275

PM7_Back_Donation_Energy_ev -0.92

PM7_Electrophilicity_ev 7.190981657608695

OPENEYE_Name 2,2-dimethyl-~{N}-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3~{H}-benzofuran-6-carboxamide

SMILES c1cc2c(cc1C(=O)NC3CC4CCC(C3)[NH+]4C)OC(C2)(C)C

Canonical_SMILES C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)NC(=O)c1ccc2c(c1)OC(C2)(C)C

InChI 1/C19H26N2O2/c1-19(2)11-13-5-4-12(8-17(13)23-19)18(22)20-14-9-15-6-7-16(10-14)21(15)3/h4-5,8,14-16H,6-7,9-11H2,1-3H3,(H,20,22)/p+1/fC19H27N2O2/h20-21H/q+1

InChI_3D 1S/C19H26N2O2/c1-19(2)11-13-5-4-12(8-17(13)23-19)18(22)20-14-9-15-6-7-16(10-14)21(15)3/h4-5,8,14-16H,6-7,9-11H2,1-3H3,(H,20,22)/p+1/t14-,15-,16+

AuxInfo 1/1/N:17,18,19,1,2,9,10,3,11,12,8,4,5,15,13,14,6,7,16,21,20,22,23/E:(1,2)(6,7)(9,10)(15,16)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;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:3.2363,1.2454,0;4.2245,1.0882,0;2.962,-.4779,0;2.605,.4623,0;4.5886,.1568,0;3.9566,-.6272,0;1.6175,.6195,0;5.5296,-.202,0;-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;;5.4791,-1.2079,0;5.6377,-2.1952,0;7.2265,-1.1125,0;-1.1924,4.4541,0;-1.9728,3.8288,0;.9876,-.1572,0;1.2598,1.5533,0;4.507,-1.4705,0;3.0568,1.712,0;4.5381,1.4776,0;2.6482,-.8672,0;6.0236,-.2791,0;5.6579,.2813,0;-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;5.144,-2.2745,0;6.1313,-2.116,0;5.7169,-2.6889,0;7.1993,-.6132,0;7.2538,-1.6118,0;7.7258,-1.0853,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;1.1664,-.6241,0;-2.4162,4.06,0;

Duplicates CHEMBL106919_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106919_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106919_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106919_p7.sdf

Formula	C₁₉H₂₇N₂O₂
MW	315.43
InChIKey	DUBLWRYEIGALGI-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	66.85388
PM7_Total_Energy_ev	-3655.69978
PM7_Electronic_Energy_ev	-29370.76859
PM7_Dipole_Debye	19.24793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.955
PM7_LUMO_Energy_ev	-3.595
PM7_COSMO_Area_square_ang	349.63
PM7_COSMO_Volue_cubic_ang	397.75
PM7_Electron_Affinity_ev	3.595
PM7_Ionization_Energy_ev	10.955
PM7_Energy_Gap_ev	7.36
PM7_Global_Hardness_ev	3.68
PM7_Global_Softness_ev	0.2717391304347826
PM7_Chemical_Potential_ev	-7.275
PM7_Electronigativity_ev	7.275
PM7_Back_Donation_Energy_ev	-0.92
PM7_Electrophilicity_ev	7.190981657608695
OPENEYE_Name	2,2-dimethyl-~{N}-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3~{H}-benzofuran-6-carboxamide
SMILES	c1cc2c(cc1C(=O)NC3CC4CCC(C3)[NH+]4C)OC(C2)(C)C
Canonical_SMILES	C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)NC(=O)c1ccc2c(c1)OC(C2)(C)C
InChI	1/C19H26N2O2/c1-19(2)11-13-5-4-12(8-17(13)23-19)18(22)20-14-9-15-6-7-16(10-14)21(15)3/h4-5,8,14-16H,6-7,9-11H2,1-3H3,(H,20,22)/p+1/fC19H27N2O2/h20-21H/q+1
InChI_3D	1S/C19H26N2O2/c1-19(2)11-13-5-4-12(8-17(13)23-19)18(22)20-14-9-15-6-7-16(10-14)21(15)3/h4-5,8,14-16H,6-7,9-11H2,1-3H3,(H,20,22)/p+1/t14-,15-,16+
AuxInfo	1/1/N:17,18,19,1,2,9,10,3,11,12,8,4,5,15,13,14,6,7,16,21,20,22,23/E:(1,2)(6,7)(9,10)(15,16)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;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:3.2363,1.2454,0;4.2245,1.0882,0;2.962,-.4779,0;2.605,.4623,0;4.5886,.1568,0;3.9566,-.6272,0;1.6175,.6195,0;5.5296,-.202,0;-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;;5.4791,-1.2079,0;5.6377,-2.1952,0;7.2265,-1.1125,0;-1.1924,4.4541,0;-1.9728,3.8288,0;.9876,-.1572,0;1.2598,1.5533,0;4.507,-1.4705,0;3.0568,1.712,0;4.5381,1.4776,0;2.6482,-.8672,0;6.0236,-.2791,0;5.6579,.2813,0;-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;5.144,-2.2745,0;6.1313,-2.116,0;5.7169,-2.6889,0;7.1993,-.6132,0;7.2538,-1.6118,0;7.7258,-1.0853,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;1.1664,-.6241,0;-2.4162,4.06,0;
Duplicates	CHEMBL106919_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106919_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106919_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106919_p7.sdf