CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112237_p7 (13401)

Formula C₂₂H₂₉N₂O₃

MW 369.48

InChIKey SHZKSHSMYOTECL-ILKFFNQXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 3.7357

PSA 52.74

MR 112.365

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.33714

PM7_Total_Energy_ev -4346.10801

PM7_Electronic_Energy_ev -37251.70743

PM7_Dipole_Debye 24.16162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.924

PM7_LUMO_Energy_ev -3.728

PM7_COSMO_Area_square_ang 396.5

PM7_COSMO_Volue_cubic_ang 461.48

PM7_Electron_Affinity_ev 3.728

PM7_Ionization_Energy_ev 10.924

PM7_Energy_Gap_ev 7.196

PM7_Global_Hardness_ev 3.598

PM7_Global_Softness_ev 0.27793218454697055

PM7_Chemical_Potential_ev -7.326

PM7_Electronigativity_ev 7.326

PM7_Back_Donation_Energy_ev -0.8995

PM7_Electrophilicity_ev 7.458348526959422

OPENEYE_Name [(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-butyl-2-oxo-quinoline-4-carboxylate

SMILES c1ccc2c(c1)c(cc(=O)n2CCCC)C(=O)OC3CC4CCC(C3)[NH+]4C

Canonical_SMILES CCCCn1c(=O)cc(c2c1cccc2)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C

InChI 1/C22H28N2O3/c1-3-4-11-24-20-8-6-5-7-18(20)19(14-21(24)25)22(26)27-17-12-15-9-10-16(13-17)23(15)2/h5-8,14-17H,3-4,9-13H2,1-2H3/p+1/fC22H29N2O3/h23H/q+1

InChI_3D 1S/C22H28N2O3/c1-3-4-11-24-20-8-6-5-7-18(20)19(14-21(24)25)22(26)27-17-12-15-9-10-16(13-17)23(15)2/h5-8,14-17H,3-4,9-13H2,1-2H3/p+1/t15-,16+,17-

AuxInfo 1/1/N:18,19,20,21,1,2,3,4,11,12,22,13,14,7,15,16,17,5,8,6,9,10,24,23,25,26,27/E:(9,10)(12,13)(15,16)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s7;s8;;s11;;;s11s13;s12s14;s13s14;;;s18;s20;s21;s6s9s22;s15s16s19;d9;d10;s10s17;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;2.5983,-1.5053,0;2.8605,-6.5276,0;1.8842,-6.7444,0;3.3539,-3.6247,0;2.5641,-3.9684,0;3.8643,-4.9751,0;2.754,-5.3327,0;1.724,-3.0004,0;2.6263,6.2625,0;5.4927,-6.5199,0;2.6234,5.2625,0;2.6205,4.2625,0;2.6176,3.2625,0;2.6125,1.5125,0;5.1808,-5.5698,0;4.3535,1.4968,0;3.4615,-2.0101,0;1.7295,-2.0004,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;2.8377,-7.0271,0;3.3367,-6.6801,0;1.4059,-6.5989,0;1.865,-7.244,0;3.8504,-3.5654,0;3.4154,-3.1285,0;2.0641,-3.9679,0;2.2356,-4.3454,0;4.2288,-4.6329,0;2.2646,-5.2299,0;1.2551,-3.174,0;2.1263,6.2639,0;3.1263,6.261,0;2.6278,6.7625,0;5.0177,-6.6759,0;5.9678,-6.364,0;5.6487,-6.995,0;3.1234,5.261,0;2.1234,5.2639,0;3.1205,4.261,0;2.1205,4.2639,0;3.1176,3.261,0;2.1176,3.2639,0;5.5528,-5.2357,0;

Duplicates CHEMBL112237_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112237_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112237_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112237_p7.sdf

Formula	C₂₂H₂₉N₂O₃
MW	369.48
InChIKey	SHZKSHSMYOTECL-ILKFFNQXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	3.7357
PSA	52.74
MR	112.365
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.33714
PM7_Total_Energy_ev	-4346.10801
PM7_Electronic_Energy_ev	-37251.70743
PM7_Dipole_Debye	24.16162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.924
PM7_LUMO_Energy_ev	-3.728
PM7_COSMO_Area_square_ang	396.5
PM7_COSMO_Volue_cubic_ang	461.48
PM7_Electron_Affinity_ev	3.728
PM7_Ionization_Energy_ev	10.924
PM7_Energy_Gap_ev	7.196
PM7_Global_Hardness_ev	3.598
PM7_Global_Softness_ev	0.27793218454697055
PM7_Chemical_Potential_ev	-7.326
PM7_Electronigativity_ev	7.326
PM7_Back_Donation_Energy_ev	-0.8995
PM7_Electrophilicity_ev	7.458348526959422
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-butyl-2-oxo-quinoline-4-carboxylate
SMILES	c1ccc2c(c1)c(cc(=O)n2CCCC)C(=O)OC3CC4CCC(C3)[NH+]4C
Canonical_SMILES	CCCCn1c(=O)cc(c2c1cccc2)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C
InChI	1/C22H28N2O3/c1-3-4-11-24-20-8-6-5-7-18(20)19(14-21(24)25)22(26)27-17-12-15-9-10-16(13-17)23(15)2/h5-8,14-17H,3-4,9-13H2,1-2H3/p+1/fC22H29N2O3/h23H/q+1
InChI_3D	1S/C22H28N2O3/c1-3-4-11-24-20-8-6-5-7-18(20)19(14-21(24)25)22(26)27-17-12-15-9-10-16(13-17)23(15)2/h5-8,14-17H,3-4,9-13H2,1-2H3/p+1/t15-,16+,17-
AuxInfo	1/1/N:18,19,20,21,1,2,3,4,11,12,22,13,14,7,15,16,17,5,8,6,9,10,24,23,25,26,27/E:(9,10)(12,13)(15,16)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s7;s8;;s11;;;s11s13;s12s14;s13s14;;;s18;s20;s21;s6s9s22;s15s16s19;d9;d10;s10s17;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;2.5983,-1.5053,0;2.8605,-6.5276,0;1.8842,-6.7444,0;3.3539,-3.6247,0;2.5641,-3.9684,0;3.8643,-4.9751,0;2.754,-5.3327,0;1.724,-3.0004,0;2.6263,6.2625,0;5.4927,-6.5199,0;2.6234,5.2625,0;2.6205,4.2625,0;2.6176,3.2625,0;2.6125,1.5125,0;5.1808,-5.5698,0;4.3535,1.4968,0;3.4615,-2.0101,0;1.7295,-2.0004,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;2.8377,-7.0271,0;3.3367,-6.6801,0;1.4059,-6.5989,0;1.865,-7.244,0;3.8504,-3.5654,0;3.4154,-3.1285,0;2.0641,-3.9679,0;2.2356,-4.3454,0;4.2288,-4.6329,0;2.2646,-5.2299,0;1.2551,-3.174,0;2.1263,6.2639,0;3.1263,6.261,0;2.6278,6.7625,0;5.0177,-6.6759,0;5.9678,-6.364,0;5.6487,-6.995,0;3.1234,5.261,0;2.1234,5.2639,0;3.1205,4.261,0;2.1205,4.2639,0;3.1176,3.261,0;2.1176,3.2639,0;5.5528,-5.2357,0;
Duplicates	CHEMBL112237_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112237_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112237_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112237_p7.sdf