CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109955_p0_t1 (10734)

Formula C₁₈H₂₂N₃O₂

MW 312.39

InChIKey ZPEDRMCLQWINAG-VVTIZFMRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 2.4261

PSA 66.4

MR 94.7596

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.91993

PM7_Total_Energy_ev -3651.4513

PM7_Electronic_Energy_ev -28440.72573

PM7_Dipole_Debye 13.54551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.223

PM7_LUMO_Energy_ev -3.392

PM7_COSMO_Area_square_ang 327.46

PM7_COSMO_Volue_cubic_ang 376.52

PM7_Electron_Affinity_ev 3.392

PM7_Ionization_Energy_ev 11.223

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -7.3075

PM7_Electronigativity_ev 7.3075

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 6.818995817903205

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

SMILES c1ccc2c(c1)c(=O)c(c[nH]2)C(=O)NC3CC4CCC(C3)[NH+]4C

Canonical_SMILES C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)NC(=O)c1c[nH]c2c(c1=O)cccc2

InChI 1/C18H21N3O2/c1-21-12-6-7-13(21)9-11(8-12)20-18(23)15-10-19-16-5-3-2-4-14(16)17(15)22/h2-5,10-13H,6-9H2,1H3,(H,19,22)(H,20,23)/p+1/fC18H22N3O2/h19-21H/q+1

InChI_3D 1S/C18H21N3O2/c1-21-12-6-7-13(21)9-11(8-12)20-18(23)15-10-19-16-5-3-2-4-14(16)17(15)22/h2-5,10-13H,6-9H2,1H3,(H,19,22)(H,20,23)/p+1/t11-,12-,13+

AuxInfo 1/1/N:18,1,2,3,4,11,12,13,14,7,15,16,17,5,9,6,8,10,19,20,21,22,23/E:(6,7)(8,9)(12,13)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;d7s8;s9;;s11;;;s13s14;s11s13;s12s14;;s6s7;s10s15;s16s17s18;d8;d10;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;8.5312,-3.2974,0;9.2153,-2.5679,0;5.7821,-2.2424,0;6.4804,-1.738,0;6.0757,-.5219,0;6.6839,-3.3698,0;7.5574,-2.5967,0;7.6769,-6.1227,0;2.6125,1.5125,0;5.2125,-.017,0;6.5246,-4.8056,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;8.9726,-3.5323,0;8.4197,-3.7848,0;9.3339,-2.0822,0;9.6549,-2.806,0;5.478,-2.6393,0;5.3238,-2.0425,0;6.7348,-1.3076,0;6.9721,-1.6476,0;6.4641,-.2069,0;6.2036,-3.509,0;7.7184,-2.1233,0;8.0532,-5.7934,0;7.3006,-6.4519,0;8.0061,-6.499,0;2.614,2.0125,0;5.2153,.483,0;6.0475,-4.9553,0;

Duplicates CHEMBL109955_p0_t1;CHEMBL109955_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109955_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109955_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109955_p0_t1.sdf

Formula	C₁₈H₂₂N₃O₂
MW	312.39
InChIKey	ZPEDRMCLQWINAG-VVTIZFMRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	2.4261
PSA	66.4
MR	94.7596
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.91993
PM7_Total_Energy_ev	-3651.4513
PM7_Electronic_Energy_ev	-28440.72573
PM7_Dipole_Debye	13.54551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.223
PM7_LUMO_Energy_ev	-3.392
PM7_COSMO_Area_square_ang	327.46
PM7_COSMO_Volue_cubic_ang	376.52
PM7_Electron_Affinity_ev	3.392
PM7_Ionization_Energy_ev	11.223
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-7.3075
PM7_Electronigativity_ev	7.3075
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	6.818995817903205
OPENEYE_Name	~{N}-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-4-oxo-1~{H}-quinoline-3-carboxamide
SMILES	c1ccc2c(c1)c(=O)c(c[nH]2)C(=O)NC3CC4CCC(C3)[NH+]4C
Canonical_SMILES	C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)NC(=O)c1c[nH]c2c(c1=O)cccc2
InChI	1/C18H21N3O2/c1-21-12-6-7-13(21)9-11(8-12)20-18(23)15-10-19-16-5-3-2-4-14(16)17(15)22/h2-5,10-13H,6-9H2,1H3,(H,19,22)(H,20,23)/p+1/fC18H22N3O2/h19-21H/q+1
InChI_3D	1S/C18H21N3O2/c1-21-12-6-7-13(21)9-11(8-12)20-18(23)15-10-19-16-5-3-2-4-14(16)17(15)22/h2-5,10-13H,6-9H2,1H3,(H,19,22)(H,20,23)/p+1/t11-,12-,13+
AuxInfo	1/1/N:18,1,2,3,4,11,12,13,14,7,15,16,17,5,9,6,8,10,19,20,21,22,23/E:(6,7)(8,9)(12,13)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;d7s8;s9;;s11;;;s13s14;s11s13;s12s14;;s6s7;s10s15;s16s17s18;d8;d10;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;8.5312,-3.2974,0;9.2153,-2.5679,0;5.7821,-2.2424,0;6.4804,-1.738,0;6.0757,-.5219,0;6.6839,-3.3698,0;7.5574,-2.5967,0;7.6769,-6.1227,0;2.6125,1.5125,0;5.2125,-.017,0;6.5246,-4.8056,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;8.9726,-3.5323,0;8.4197,-3.7848,0;9.3339,-2.0822,0;9.6549,-2.806,0;5.478,-2.6393,0;5.3238,-2.0425,0;6.7348,-1.3076,0;6.9721,-1.6476,0;6.4641,-.2069,0;6.2036,-3.509,0;7.7184,-2.1233,0;8.0532,-5.7934,0;7.3006,-6.4519,0;8.0061,-6.499,0;2.614,2.0125,0;5.2153,.483,0;6.0475,-4.9553,0;
Duplicates	CHEMBL109955_p0_t1;CHEMBL109955_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109955_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109955_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109955_p0_t1.sdf