CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111448_p7 (12476)

Formula C₂₁H₂₇N₂O₃

MW 355.46

InChIKey RUTLJOSDOHQOFL-ABQWEZNKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

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 3.63

logP 3.5165

PSA 52.74

MR 107.558

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.30528

PM7_Total_Energy_ev -4196.05838

PM7_Electronic_Energy_ev -35578.4186

PM7_Dipole_Debye 22.31415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.92

PM7_LUMO_Energy_ev -3.724

PM7_COSMO_Area_square_ang 369.66

PM7_COSMO_Volue_cubic_ang 433.6

PM7_Electron_Affinity_ev 3.724

PM7_Ionization_Energy_ev 10.92

PM7_Energy_Gap_ev 7.196

PM7_Global_Hardness_ev 3.598

PM7_Global_Softness_ev 0.27793218454697055

PM7_Chemical_Potential_ev -7.322

PM7_Electronigativity_ev 7.322

PM7_Back_Donation_Energy_ev -0.8995

PM7_Electrophilicity_ev 7.450206225680934

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

SMILES c1ccc2c(c1)c(cc(=O)n2C(C)C)C(=O)OC3CC4CCC(C3)[NH+]4C

Canonical_SMILES C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1cc(=O)n(c2c1cccc2)C(C)C

InChI 1/C21H26N2O3/c1-13(2)23-19-7-5-4-6-17(19)18(12-20(23)24)21(25)26-16-10-14-8-9-15(11-16)22(14)3/h4-7,12-16H,8-11H2,1-3H3/p+1/fC21H27N2O3/h22H/q+1

InChI_3D 1S/C21H26N2O3/c1-13(2)23-19-7-5-4-6-17(19)18(12-20(23)24)21(25)26-16-10-14-8-9-15(11-16)22(14)3/h4-7,12-16H,8-11H2,1-3H3/p+1/t14-,15+,16-

AuxInfo 1/1/N:18,19,20,1,2,3,4,11,12,13,14,7,21,15,16,17,5,8,6,9,10,23,22,24,25,26/E:(1,2)(8,9)(10,11)(14,15)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s7;s8;;s11;;;s11s13;s12s14;s13s14;;;;s18s19;s6s9s21;s15s16s20;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;s20;s21;s23;/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;3.6176,3.2596,0;1.6176,3.2654,0;5.4927,-6.5199,0;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;3.6191,3.7596,0;3.6161,2.7596,0;4.1176,3.2581,0;1.6161,2.7654,0;1.6191,3.7654,0;1.1176,3.2669,0;5.0177,-6.6759,0;5.9678,-6.364,0;5.6487,-6.995,0;2.6191,3.7625,0;5.5528,-5.2357,0;

Duplicates CHEMBL111448_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111448_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111448_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111448_p7.sdf

Formula	C₂₁H₂₇N₂O₃
MW	355.46
InChIKey	RUTLJOSDOHQOFL-ABQWEZNKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
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	3.63
logP	3.5165
PSA	52.74
MR	107.558
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.30528
PM7_Total_Energy_ev	-4196.05838
PM7_Electronic_Energy_ev	-35578.4186
PM7_Dipole_Debye	22.31415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.92
PM7_LUMO_Energy_ev	-3.724
PM7_COSMO_Area_square_ang	369.66
PM7_COSMO_Volue_cubic_ang	433.6
PM7_Electron_Affinity_ev	3.724
PM7_Ionization_Energy_ev	10.92
PM7_Energy_Gap_ev	7.196
PM7_Global_Hardness_ev	3.598
PM7_Global_Softness_ev	0.27793218454697055
PM7_Chemical_Potential_ev	-7.322
PM7_Electronigativity_ev	7.322
PM7_Back_Donation_Energy_ev	-0.8995
PM7_Electrophilicity_ev	7.450206225680934
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-isopropyl-2-oxo-quinoline-4-carboxylate
SMILES	c1ccc2c(c1)c(cc(=O)n2C(C)C)C(=O)OC3CC4CCC(C3)[NH+]4C
Canonical_SMILES	C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1cc(=O)n(c2c1cccc2)C(C)C
InChI	1/C21H26N2O3/c1-13(2)23-19-7-5-4-6-17(19)18(12-20(23)24)21(25)26-16-10-14-8-9-15(11-16)22(14)3/h4-7,12-16H,8-11H2,1-3H3/p+1/fC21H27N2O3/h22H/q+1
InChI_3D	1S/C21H26N2O3/c1-13(2)23-19-7-5-4-6-17(19)18(12-20(23)24)21(25)26-16-10-14-8-9-15(11-16)22(14)3/h4-7,12-16H,8-11H2,1-3H3/p+1/t14-,15+,16-
AuxInfo	1/1/N:18,19,20,1,2,3,4,11,12,13,14,7,21,15,16,17,5,8,6,9,10,23,22,24,25,26/E:(1,2)(8,9)(10,11)(14,15)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s7;s8;;s11;;;s11s13;s12s14;s13s14;;;;s18s19;s6s9s21;s15s16s20;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;s20;s21;s23;/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;3.6176,3.2596,0;1.6176,3.2654,0;5.4927,-6.5199,0;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;3.6191,3.7596,0;3.6161,2.7596,0;4.1176,3.2581,0;1.6161,2.7654,0;1.6191,3.7654,0;1.1176,3.2669,0;5.0177,-6.6759,0;5.9678,-6.364,0;5.6487,-6.995,0;2.6191,3.7625,0;5.5528,-5.2357,0;
Duplicates	CHEMBL111448_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111448_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111448_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111448_p7.sdf