CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109322_p7 (10007)

Formula C₂₂H₂₉N₂O₂

MW 353.48

InChIKey SMFRUGDEMNDDLK-MAHYSMHDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.3674

PSA 43.63

MR 109.604

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.92138

PM7_Total_Energy_ev -4050.64355

PM7_Electronic_Energy_ev -35043.3099

PM7_Dipole_Debye 22.11693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.128

PM7_LUMO_Energy_ev -3.696

PM7_COSMO_Area_square_ang 387.84

PM7_COSMO_Volue_cubic_ang 450.7

PM7_Electron_Affinity_ev 3.696

PM7_Ionization_Energy_ev 11.128

PM7_Energy_Gap_ev 7.432

PM7_Global_Hardness_ev 3.716

PM7_Global_Softness_ev 0.2691065662002153

PM7_Chemical_Potential_ev -7.412

PM7_Electronigativity_ev 7.412

PM7_Back_Donation_Energy_ev -0.929

PM7_Electrophilicity_ev 7.39205382131324

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

SMILES c1ccc2c(c1)c(cc(n2)CC(C)C)C(=O)OC3CC4CCC(C3)[NH+]4C

Canonical_SMILES CC(Cc1nc2ccccc2c(c1)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C)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/p+1/fC22H29N2O2/h24H/q+1

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/p+1/t16-,17+,18-

AuxInfo 1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;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;4.7268,2.8608,0;6.0908,2.4875,0;5.4927,-6.5199,0;4.3535,1.4968,0;5.2222,1.9921,0;2.6125,1.5125,0;5.1808,-5.5698,0;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;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;5.0177,-6.6759,0;5.9678,-6.364,0;5.6487,-6.995,0;4.1058,1.9311,0;4.6012,1.0624,0;5.4698,1.5578,0;5.5528,-5.2357,0;

Duplicates CHEMBL109322_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109322_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109322_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109322_p7.sdf

Formula	C₂₂H₂₉N₂O₂
MW	353.48
InChIKey	SMFRUGDEMNDDLK-MAHYSMHDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.3674
PSA	43.63
MR	109.604
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.92138
PM7_Total_Energy_ev	-4050.64355
PM7_Electronic_Energy_ev	-35043.3099
PM7_Dipole_Debye	22.11693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.128
PM7_LUMO_Energy_ev	-3.696
PM7_COSMO_Area_square_ang	387.84
PM7_COSMO_Volue_cubic_ang	450.7
PM7_Electron_Affinity_ev	3.696
PM7_Ionization_Energy_ev	11.128
PM7_Energy_Gap_ev	7.432
PM7_Global_Hardness_ev	3.716
PM7_Global_Softness_ev	0.2691065662002153
PM7_Chemical_Potential_ev	-7.412
PM7_Electronigativity_ev	7.412
PM7_Back_Donation_Energy_ev	-0.929
PM7_Electrophilicity_ev	7.39205382131324
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-isobutylquinoline-4-carboxylate
SMILES	c1ccc2c(c1)c(cc(n2)CC(C)C)C(=O)OC3CC4CCC(C3)[NH+]4C
Canonical_SMILES	CC(Cc1nc2ccccc2c(c1)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C)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/p+1/fC22H29N2O2/h24H/q+1
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/p+1/t16-,17+,18-
AuxInfo	1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;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;4.7268,2.8608,0;6.0908,2.4875,0;5.4927,-6.5199,0;4.3535,1.4968,0;5.2222,1.9921,0;2.6125,1.5125,0;5.1808,-5.5698,0;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;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;5.0177,-6.6759,0;5.9678,-6.364,0;5.6487,-6.995,0;4.1058,1.9311,0;4.6012,1.0624,0;5.4698,1.5578,0;5.5528,-5.2357,0;
Duplicates	CHEMBL109322_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109322_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109322_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109322_p7.sdf