CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109322_p0 (10006)

Formula C₂₂H₂₈N₂O₂

MW 352.48

InChIKey SMFRUGDEMNDDLK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.1532

PSA 42.43

MR 108.642

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.8643

PM7_Total_Energy_ev -4043.38706

PM7_Electronic_Energy_ev -34607.38779

PM7_Dipole_Debye 3.32939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -1.257

PM7_COSMO_Area_square_ang 386.03

PM7_COSMO_Volue_cubic_ang 446.67

PM7_Electron_Affinity_ev 1.257

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 7.759

PM7_Global_Hardness_ev 3.8795

PM7_Global_Softness_ev 0.2577651759247326

PM7_Chemical_Potential_ev -5.1365

PM7_Electronigativity_ev 5.1365

PM7_Back_Donation_Energy_ev -0.969875

PM7_Electrophilicity_ev 3.400390804227349

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

SMILES c1ccc2c(c1)c(cc(n2)CC(C)C)C(=O)OC3CC4CCC(C3)N4C

Canonical_SMILES CC(Cc1nc2ccccc2c(c1)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C)C

InChI 1/C22H28N2O2/c1-14(2)10-15-11-20(19-6-4-5-7-21(19)23-15)22(25)26-18-12-16-8-9-17(13-18)24(16)3/h4-7,11,14,16-18H,8-10,12-13H2,1-3H3

InChI_3D 1S/C22H28N2O2/c1-14(2)10-15-11-20(19-6-4-5-7-21(19)23-15)22(25)26-18-12-16-8-9-17(13-18)24(16)3/h4-7,11,14,16-18H,8-10,12-13H2,1-3H3/t16-,17+,18-

AuxInfo 1/0/N:18,19,20,1,2,3,4,11,12,21,5,13,14,22,9,15,16,17,6,7,8,10,23,24,25,26/E:(1,2)(8,9)(12,13)(16,17)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s5;s7;;s11;;;s11s13;s12s14;s13s14;;;;s9;s18s19s21;s8d9;s15s16s20;d10;s10s17;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.5983,-1.5053,0;7.1592,-2.8718,0;7.029,-1.8803,0;4.6,-4.3283,0;4.6529,-3.4685,0;6.0436,-4.3461,0;5.9998,-3.1804,0;3.456,-3.0101,0;4.7268,2.8608,0;6.0908,2.4875,0;7.6254,-6.1995,0;4.3535,1.4968,0;5.2222,1.9921,0;2.6125,1.5125,0;7.0527,-5.3798,0;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;7.6207,-2.6795,0;7.4653,-3.2672,0;6.7286,-1.4805,0;7.4919,-1.6914,0;4.7141,-4.8151,0;4.1548,-4.5558,0;4.4814,-2.9988,0;4.8948,-3.0309,0;5.8466,-4.8056,0;5.7359,-2.7557,0;2.9871,-3.1837,0;4.2924,2.6131,0;5.1611,3.1085,0;4.4791,3.2952,0;5.8432,2.9219,0;6.3385,2.0532,0;6.5252,2.7352,0;8.0353,-5.9131,0;7.2156,-6.4859,0;7.9118,-6.6093,0;4.1058,1.9311,0;4.6012,1.0624,0;5.4698,1.5578,0;

Duplicates CHEMBL109322_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109322_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109322_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109322_p0.sdf

Formula	C₂₂H₂₈N₂O₂
MW	352.48
InChIKey	SMFRUGDEMNDDLK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.1532
PSA	42.43
MR	108.642
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.8643
PM7_Total_Energy_ev	-4043.38706
PM7_Electronic_Energy_ev	-34607.38779
PM7_Dipole_Debye	3.32939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-1.257
PM7_COSMO_Area_square_ang	386.03
PM7_COSMO_Volue_cubic_ang	446.67
PM7_Electron_Affinity_ev	1.257
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	7.759
PM7_Global_Hardness_ev	3.8795
PM7_Global_Softness_ev	0.2577651759247326
PM7_Chemical_Potential_ev	-5.1365
PM7_Electronigativity_ev	5.1365
PM7_Back_Donation_Energy_ev	-0.969875
PM7_Electrophilicity_ev	3.400390804227349
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-isobutylquinoline-4-carboxylate
SMILES	c1ccc2c(c1)c(cc(n2)CC(C)C)C(=O)OC3CC4CCC(C3)N4C
Canonical_SMILES	CC(Cc1nc2ccccc2c(c1)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C)C
InChI	1/C22H28N2O2/c1-14(2)10-15-11-20(19-6-4-5-7-21(19)23-15)22(25)26-18-12-16-8-9-17(13-18)24(16)3/h4-7,11,14,16-18H,8-10,12-13H2,1-3H3
InChI_3D	1S/C22H28N2O2/c1-14(2)10-15-11-20(19-6-4-5-7-21(19)23-15)22(25)26-18-12-16-8-9-17(13-18)24(16)3/h4-7,11,14,16-18H,8-10,12-13H2,1-3H3/t16-,17+,18-
AuxInfo	1/0/N:18,19,20,1,2,3,4,11,12,21,5,13,14,22,9,15,16,17,6,7,8,10,23,24,25,26/E:(1,2)(8,9)(12,13)(16,17)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s5;s7;;s11;;;s11s13;s12s14;s13s14;;;;s9;s18s19s21;s8d9;s15s16s20;d10;s10s17;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.5983,-1.5053,0;7.1592,-2.8718,0;7.029,-1.8803,0;4.6,-4.3283,0;4.6529,-3.4685,0;6.0436,-4.3461,0;5.9998,-3.1804,0;3.456,-3.0101,0;4.7268,2.8608,0;6.0908,2.4875,0;7.6254,-6.1995,0;4.3535,1.4968,0;5.2222,1.9921,0;2.6125,1.5125,0;7.0527,-5.3798,0;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;7.6207,-2.6795,0;7.4653,-3.2672,0;6.7286,-1.4805,0;7.4919,-1.6914,0;4.7141,-4.8151,0;4.1548,-4.5558,0;4.4814,-2.9988,0;4.8948,-3.0309,0;5.8466,-4.8056,0;5.7359,-2.7557,0;2.9871,-3.1837,0;4.2924,2.6131,0;5.1611,3.1085,0;4.4791,3.2952,0;5.8432,2.9219,0;6.3385,2.0532,0;6.5252,2.7352,0;8.0353,-5.9131,0;7.2156,-6.4859,0;7.9118,-6.6093,0;4.1058,1.9311,0;4.6012,1.0624,0;5.4698,1.5578,0;
Duplicates	CHEMBL109322_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109322_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109322_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109322_p0.sdf