CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111059_p0 (11993)

Formula C₂₂H₂₈N₂O₃

MW 368.47

InChIKey QGTCHNUWJMNKHC-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 7

Unbranched_Chain 5

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 4.66

logP 4.1336

PSA 51.66

MR 110.168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.58578

PM7_Total_Energy_ev -4338.34588

PM7_Electronic_Energy_ev -36174.19801

PM7_Dipole_Debye 2.15837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -1.308

PM7_COSMO_Area_square_ang 405.25

PM7_COSMO_Volue_cubic_ang 454.88

PM7_Electron_Affinity_ev 1.308

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 7.702

PM7_Global_Hardness_ev 3.851

PM7_Global_Softness_ev 0.25967281225655675

PM7_Chemical_Potential_ev -5.159

PM7_Electronigativity_ev 5.159

PM7_Back_Donation_Energy_ev -0.96275

PM7_Electrophilicity_ev 3.4556324331342507

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

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

Canonical_SMILES CCCCOc1nc2ccccc2c(c1)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C

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

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

AuxInfo 1/0/N:18,19,20,21,1,2,3,4,11,12,22,13,14,5,15,16,17,6,7,8,9,10,23,24,25,26,27/E:(9,10)(12,13)(15,16)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s5;s7;;s11;;;s11s13;s12s14;s13s14;;;s18;s20;s21;s8d9;s15s16s19;d10;s9s22;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;s21;s21;s22;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;4.3748,5.4967,0;7.6254,-6.1995,0;4.3695,4.4967,0;4.3641,3.4967,0;4.3588,2.4968,0;2.6125,1.5125,0;7.0527,-5.3798,0;1.7295,-2.0004,0;4.3535,1.4968,0;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;3.8748,5.4994,0;4.3775,5.9967,0;4.8748,5.4941,0;8.0353,-5.9131,0;7.2156,-6.4859,0;7.9118,-6.6093,0;4.8695,4.4941,0;3.8695,4.4994,0;4.8641,3.4941,0;3.8642,3.4994,0;4.8588,2.4941,0;3.8588,2.4994,0;

Duplicates CHEMBL111059_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111059_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111059_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111059_p0.sdf

Formula	C₂₂H₂₈N₂O₃
MW	368.47
InChIKey	QGTCHNUWJMNKHC-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	7
Unbranched_Chain	5
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	4.66
logP	4.1336
PSA	51.66
MR	110.168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.58578
PM7_Total_Energy_ev	-4338.34588
PM7_Electronic_Energy_ev	-36174.19801
PM7_Dipole_Debye	2.15837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-1.308
PM7_COSMO_Area_square_ang	405.25
PM7_COSMO_Volue_cubic_ang	454.88
PM7_Electron_Affinity_ev	1.308
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	7.702
PM7_Global_Hardness_ev	3.851
PM7_Global_Softness_ev	0.25967281225655675
PM7_Chemical_Potential_ev	-5.159
PM7_Electronigativity_ev	5.159
PM7_Back_Donation_Energy_ev	-0.96275
PM7_Electrophilicity_ev	3.4556324331342507
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-butoxyquinoline-4-carboxylate
SMILES	c1ccc2c(c1)c(cc(n2)OCCCC)C(=O)OC3CC4CCC(C3)N4C
Canonical_SMILES	CCCCOc1nc2ccccc2c(c1)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C
InChI	1/C22H28N2O3/c1-3-4-11-26-21-14-19(18-7-5-6-8-20(18)23-21)22(25)27-17-12-15-9-10-16(13-17)24(15)2/h5-8,14-17H,3-4,9-13H2,1-2H3
InChI_3D	1S/C22H28N2O3/c1-3-4-11-26-21-14-19(18-7-5-6-8-20(18)23-21)22(25)27-17-12-15-9-10-16(13-17)24(15)2/h5-8,14-17H,3-4,9-13H2,1-2H3/t15-,16+,17-
AuxInfo	1/0/N:18,19,20,21,1,2,3,4,11,12,22,13,14,5,15,16,17,6,7,8,9,10,23,24,25,26,27/E:(9,10)(12,13)(15,16)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s5;s7;;s11;;;s11s13;s12s14;s13s14;;;s18;s20;s21;s8d9;s15s16s19;d10;s9s22;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;s21;s21;s22;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;4.3748,5.4967,0;7.6254,-6.1995,0;4.3695,4.4967,0;4.3641,3.4967,0;4.3588,2.4968,0;2.6125,1.5125,0;7.0527,-5.3798,0;1.7295,-2.0004,0;4.3535,1.4968,0;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;3.8748,5.4994,0;4.3775,5.9967,0;4.8748,5.4941,0;8.0353,-5.9131,0;7.2156,-6.4859,0;7.9118,-6.6093,0;4.8695,4.4941,0;3.8695,4.4994,0;4.8641,3.4941,0;3.8642,3.4994,0;4.8588,2.4941,0;3.8588,2.4994,0;
Duplicates	CHEMBL111059_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111059_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111059_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111059_p0.sdf