CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112224_p7 (13386)

Formula C₂₄H₃₃N₂O₃

MW 397.54

InChIKey WQCBKSDRUBLOAQ-GSXNDMFGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 4.5159

PSA 52.74

MR 121.979

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.25116

PM7_Total_Energy_ev -4646.03094

PM7_Electronic_Energy_ev -41021.7115

PM7_Dipole_Debye 27.4369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.918

PM7_LUMO_Energy_ev -3.726

PM7_COSMO_Area_square_ang 436.52

PM7_COSMO_Volue_cubic_ang 504.43

PM7_Electron_Affinity_ev 3.726

PM7_Ionization_Energy_ev 10.918

PM7_Energy_Gap_ev 7.192

PM7_Global_Hardness_ev 3.596

PM7_Global_Softness_ev 0.27808676307007785

PM7_Chemical_Potential_ev -7.322

PM7_Electronigativity_ev 7.322

PM7_Back_Donation_Energy_ev -0.899

PM7_Electrophilicity_ev 7.454349833147942

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

SMILES c1ccc2c(c1)c(cc(=O)n2CCCCCC)C(=O)OC3CC4CCC(C3)[NH+]4C

Canonical_SMILES CCCCCCn1c(=O)cc(c2c1cccc2)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C

InChI 1/C24H32N2O3/c1-3-4-5-8-13-26-22-10-7-6-9-20(22)21(16-23(26)27)24(28)29-19-14-17-11-12-18(15-19)25(17)2/h6-7,9-10,16-19H,3-5,8,11-15H2,1-2H3/p+1/fC24H33N2O3/h25H/q+1

InChI_3D 1S/C24H32N2O3/c1-3-4-5-8-13-26-22-10-7-6-9-20(22)21(16-23(26)27)24(28)29-19-14-17-11-12-18(15-19)25(17)2/h6-7,9-10,16-19H,3-5,8,11-15H2,1-2H3/p+1/t17-,18+,19-

AuxInfo 1/1/N:18,19,20,21,22,1,2,23,3,4,11,12,24,13,14,7,15,16,17,5,8,6,9,10,26,25,27,28,29/E:(11,12)(14,15)(17,18)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s7;s8;;s11;;;s11s13;s12s14;s13s14;;;s18;s20;s21;s22;s23;s6s9s24;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;s23;s23;s24;s24;s26;/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;2.8605,-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;3.6271,6.5096,0;5.4927,-6.5199,0;2.6271,6.5125,0;2.6242,5.5125,0;2.6212,4.5125,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6125,1.5125,0;5.1808,-5.5698,0;4.3535,1.4968,0;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;3.6285,7.0096,0;3.6256,6.0096,0;4.1271,6.5081,0;5.0177,-6.6759,0;5.9678,-6.364,0;5.6487,-6.995,0;2.1271,6.5139,0;2.6285,7.0125,0;3.1242,5.511,0;2.1242,5.5139,0;3.1212,4.511,0;2.1212,4.5139,0;3.1183,3.511,0;2.1183,3.5139,0;3.1154,2.511,0;2.1154,2.514,0;5.5528,-5.2357,0;

Duplicates CHEMBL112224_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112224_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112224_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112224_p7.sdf

Formula	C₂₄H₃₃N₂O₃
MW	397.54
InChIKey	WQCBKSDRUBLOAQ-GSXNDMFGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	4.5159
PSA	52.74
MR	121.979
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.25116
PM7_Total_Energy_ev	-4646.03094
PM7_Electronic_Energy_ev	-41021.7115
PM7_Dipole_Debye	27.4369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.918
PM7_LUMO_Energy_ev	-3.726
PM7_COSMO_Area_square_ang	436.52
PM7_COSMO_Volue_cubic_ang	504.43
PM7_Electron_Affinity_ev	3.726
PM7_Ionization_Energy_ev	10.918
PM7_Energy_Gap_ev	7.192
PM7_Global_Hardness_ev	3.596
PM7_Global_Softness_ev	0.27808676307007785
PM7_Chemical_Potential_ev	-7.322
PM7_Electronigativity_ev	7.322
PM7_Back_Donation_Energy_ev	-0.899
PM7_Electrophilicity_ev	7.454349833147942
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-hexyl-2-oxo-quinoline-4-carboxylate
SMILES	c1ccc2c(c1)c(cc(=O)n2CCCCCC)C(=O)OC3CC4CCC(C3)[NH+]4C
Canonical_SMILES	CCCCCCn1c(=O)cc(c2c1cccc2)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C
InChI	1/C24H32N2O3/c1-3-4-5-8-13-26-22-10-7-6-9-20(22)21(16-23(26)27)24(28)29-19-14-17-11-12-18(15-19)25(17)2/h6-7,9-10,16-19H,3-5,8,11-15H2,1-2H3/p+1/fC24H33N2O3/h25H/q+1
InChI_3D	1S/C24H32N2O3/c1-3-4-5-8-13-26-22-10-7-6-9-20(22)21(16-23(26)27)24(28)29-19-14-17-11-12-18(15-19)25(17)2/h6-7,9-10,16-19H,3-5,8,11-15H2,1-2H3/p+1/t17-,18+,19-
AuxInfo	1/1/N:18,19,20,21,22,1,2,23,3,4,11,12,24,13,14,7,15,16,17,5,8,6,9,10,26,25,27,28,29/E:(11,12)(14,15)(17,18)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s7;s8;;s11;;;s11s13;s12s14;s13s14;;;s18;s20;s21;s22;s23;s6s9s24;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;s23;s23;s24;s24;s26;/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;2.8605,-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;3.6271,6.5096,0;5.4927,-6.5199,0;2.6271,6.5125,0;2.6242,5.5125,0;2.6212,4.5125,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6125,1.5125,0;5.1808,-5.5698,0;4.3535,1.4968,0;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;3.6285,7.0096,0;3.6256,6.0096,0;4.1271,6.5081,0;5.0177,-6.6759,0;5.9678,-6.364,0;5.6487,-6.995,0;2.1271,6.5139,0;2.6285,7.0125,0;3.1242,5.511,0;2.1242,5.5139,0;3.1212,4.511,0;2.1212,4.5139,0;3.1183,3.511,0;2.1183,3.5139,0;3.1154,2.511,0;2.1154,2.514,0;5.5528,-5.2357,0;
Duplicates	CHEMBL112224_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112224_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112224_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112224_p7.sdf