CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111448_p0 (12475)

Formula C₂₁H₂₆N₂O₃

MW 354.45

InChIKey RUTLJOSDOHQOFL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 3.3023

PSA 51.54

MR 106.596

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.20093

PM7_Total_Energy_ev -4188.8327

PM7_Electronic_Energy_ev -35145.09507

PM7_Dipole_Debye 4.89948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 367.38

PM7_COSMO_Volue_cubic_ang 428.69

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 8

PM7_Global_Hardness_ev 4

PM7_Global_Softness_ev 0.25

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -1

PM7_Electrophilicity_ev 3.145032

OPENEYE_Name [(1~{R},5~{S})-8-methyl-8-azabicyclo[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)N4C

Canonical_SMILES CN1[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

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/t14-,15+,16-

AuxInfo 1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.2802,-6.5244,0;3.254,-6.752,0;1.8192,-3.6162,0;2.6051,-3.9686,0;1.2937,-4.9608,0;2.4,-5.3307,0;3.456,-3.0101,0;3.6176,3.2596,0;1.6176,3.2654,0;-.9983,-5.7879,0;2.6176,3.2625,0;2.6125,1.5125,0;-.0293,-5.5408,0;4.3535,1.4968,0;1.7295,-2.0004,0;3.4615,-2.0101,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;2.2974,-7.0241,0;1.8023,-6.6715,0;3.7339,-6.6119,0;3.2676,-7.2518,0;1.3234,-3.5513,0;1.7632,-3.1193,0;3.1051,-3.9737,0;2.9293,-4.3492,0;.9331,-4.6145,0;2.8905,-5.2334,0;3.9229,-3.1889,0;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;-.8748,-6.2724,0;-1.1219,-5.3034,0;-1.4828,-5.9114,0;2.6191,3.7625,0;

Duplicates CHEMBL111448_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111448_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111448_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111448_p0.sdf

Formula	C₂₁H₂₆N₂O₃
MW	354.45
InChIKey	RUTLJOSDOHQOFL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	3.3023
PSA	51.54
MR	106.596
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.20093
PM7_Total_Energy_ev	-4188.8327
PM7_Electronic_Energy_ev	-35145.09507
PM7_Dipole_Debye	4.89948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	367.38
PM7_COSMO_Volue_cubic_ang	428.69
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	8
PM7_Global_Hardness_ev	4
PM7_Global_Softness_ev	0.25
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-1
PM7_Electrophilicity_ev	3.145032
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azabicyclo[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)N4C
Canonical_SMILES	CN1[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
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/t14-,15+,16-
AuxInfo	1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.2802,-6.5244,0;3.254,-6.752,0;1.8192,-3.6162,0;2.6051,-3.9686,0;1.2937,-4.9608,0;2.4,-5.3307,0;3.456,-3.0101,0;3.6176,3.2596,0;1.6176,3.2654,0;-.9983,-5.7879,0;2.6176,3.2625,0;2.6125,1.5125,0;-.0293,-5.5408,0;4.3535,1.4968,0;1.7295,-2.0004,0;3.4615,-2.0101,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;2.2974,-7.0241,0;1.8023,-6.6715,0;3.7339,-6.6119,0;3.2676,-7.2518,0;1.3234,-3.5513,0;1.7632,-3.1193,0;3.1051,-3.9737,0;2.9293,-4.3492,0;.9331,-4.6145,0;2.8905,-5.2334,0;3.9229,-3.1889,0;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;-.8748,-6.2724,0;-1.1219,-5.3034,0;-1.4828,-5.9114,0;2.6191,3.7625,0;
Duplicates	CHEMBL111448_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111448_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111448_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111448_p0.sdf