CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112237_p0 (13400)

Formula C₂₂H₂₈N₂O₃

MW 368.47

InChIKey SHZKSHSMYOTECL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 4

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 4.09

logP 3.5215

PSA 51.54

MR 111.403

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.25228

PM7_Total_Energy_ev -4338.88604

PM7_Electronic_Energy_ev -36813.88303

PM7_Dipole_Debye 5.02051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 393.67

PM7_COSMO_Volue_cubic_ang 456.2

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 7.985

PM7_Global_Hardness_ev 3.9925

PM7_Global_Softness_ev 0.25046963055729493

PM7_Chemical_Potential_ev -5.0365

PM7_Electronigativity_ev 5.0365

PM7_Back_Donation_Energy_ev -0.998125

PM7_Electrophilicity_ev 3.1767479336255477

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

SMILES c1ccc2c(c1)c(cc(=O)n2CCCC)C(=O)OC3CC4CCC(C3)N4C

Canonical_SMILES CCCCn1c(=O)cc(c2c1cccc2)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C

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

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/t15-,16+,17-

AuxInfo 1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.6263,6.2625,0;-.9983,-5.7879,0;2.6234,5.2625,0;2.6205,4.2625,0;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;2.1263,6.2639,0;3.1263,6.261,0;2.6278,6.7625,0;-.8748,-6.2724,0;-1.1219,-5.3034,0;-1.4828,-5.9114,0;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;

Duplicates CHEMBL112237_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112237_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112237_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112237_p0.sdf

Formula	C₂₂H₂₈N₂O₃
MW	368.47
InChIKey	SHZKSHSMYOTECL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	4
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	4.09
logP	3.5215
PSA	51.54
MR	111.403
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.25228
PM7_Total_Energy_ev	-4338.88604
PM7_Electronic_Energy_ev	-36813.88303
PM7_Dipole_Debye	5.02051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	393.67
PM7_COSMO_Volue_cubic_ang	456.2
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	7.985
PM7_Global_Hardness_ev	3.9925
PM7_Global_Softness_ev	0.25046963055729493
PM7_Chemical_Potential_ev	-5.0365
PM7_Electronigativity_ev	5.0365
PM7_Back_Donation_Energy_ev	-0.998125
PM7_Electrophilicity_ev	3.1767479336255477
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-butyl-2-oxo-quinoline-4-carboxylate
SMILES	c1ccc2c(c1)c(cc(=O)n2CCCC)C(=O)OC3CC4CCC(C3)N4C
Canonical_SMILES	CCCCn1c(=O)cc(c2c1cccc2)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C
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
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/t15-,16+,17-
AuxInfo	1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.6263,6.2625,0;-.9983,-5.7879,0;2.6234,5.2625,0;2.6205,4.2625,0;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;2.1263,6.2639,0;3.1263,6.261,0;2.6278,6.7625,0;-.8748,-6.2724,0;-1.1219,-5.3034,0;-1.4828,-5.9114,0;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;
Duplicates	CHEMBL112237_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112237_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112237_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112237_p0.sdf