CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109955_p7_t0 (10735)

Formula C₁₈H₂₂N₃O₂

MW 312.39

InChIKey ZPEDRMCLQWINAG-AVINNDQINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 2.8384

PSA 66.66

MR 93.9569

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.96404

PM7_Total_Energy_ev -3650.72857

PM7_Electronic_Energy_ev -28489.72519

PM7_Dipole_Debye 20.33225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.264

PM7_LUMO_Energy_ev -3.581

PM7_COSMO_Area_square_ang 329.8

PM7_COSMO_Volue_cubic_ang 377.06

PM7_Electron_Affinity_ev 3.581

PM7_Ionization_Energy_ev 11.264

PM7_Energy_Gap_ev 7.683

PM7_Global_Hardness_ev 3.8415

PM7_Global_Softness_ev 0.2603149811271639

PM7_Chemical_Potential_ev -7.4225

PM7_Electronigativity_ev 7.4225

PM7_Back_Donation_Energy_ev -0.960375

PM7_Electrophilicity_ev 7.170832519849017

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

SMILES c1ccc2c(c1)c(c(cn2)C(=O)NC3CC4CCC(C3)[NH+]4C)O

Canonical_SMILES C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)NC(=O)c1cnc2c(c1O)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/h20-22H/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:18,1,2,3,4,11,12,13,14,5,17,15,16,6,7,8,9,10,19,21,20,23,22/E:(6,7)(8,9)(12,13)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s5;d4s6;s6d7;s7;;s11;;;s11s13;s12s14;s13s14;;d5s8;s15s16s18;s10s17;d10;s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s21;s23;s20;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;4.3437,-.5122,0;4.7168,-4.0162,0;3.9301,-3.3988,0;7.2742,-2.5567,0;6.5075,-2.164,0;6.5538,-3.8077,0;5.5731,-3.176,0;6.7231,-.9005,0;6.3921,-6.0465,0;2.6125,1.5125,0;6.9289,-5.2028,0;5.2125,-.017,0;4.3381,-1.5121,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;4.3161,-4.3153,0;4.9009,-4.481,0;3.7392,-2.9367,0;3.5316,-3.7008,0;7.6349,-2.9029,0;7.6968,-2.2896,0;6.1908,-1.7771,0;6.0078,-2.1491,0;7.0495,-3.8725,0;5.3422,-2.7325,0;7.1115,-.5856,0;5.9702,-5.7781,0;6.814,-6.3149,0;6.1237,-6.4684,0;5.2153,.483,0;2.1639,-1.7529,0;7.4231,-5.2784,0;

Duplicates CHEMBL109955_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109955_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109955_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109955_p7_t0.sdf

Formula	C₁₈H₂₂N₃O₂
MW	312.39
InChIKey	ZPEDRMCLQWINAG-AVINNDQINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	2.8384
PSA	66.66
MR	93.9569
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.96404
PM7_Total_Energy_ev	-3650.72857
PM7_Electronic_Energy_ev	-28489.72519
PM7_Dipole_Debye	20.33225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.264
PM7_LUMO_Energy_ev	-3.581
PM7_COSMO_Area_square_ang	329.8
PM7_COSMO_Volue_cubic_ang	377.06
PM7_Electron_Affinity_ev	3.581
PM7_Ionization_Energy_ev	11.264
PM7_Energy_Gap_ev	7.683
PM7_Global_Hardness_ev	3.8415
PM7_Global_Softness_ev	0.2603149811271639
PM7_Chemical_Potential_ev	-7.4225
PM7_Electronigativity_ev	7.4225
PM7_Back_Donation_Energy_ev	-0.960375
PM7_Electrophilicity_ev	7.170832519849017
OPENEYE_Name	4-hydroxy-~{N}-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]quinoline-3-carboxamide
SMILES	c1ccc2c(c1)c(c(cn2)C(=O)NC3CC4CCC(C3)[NH+]4C)O
Canonical_SMILES	C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)NC(=O)c1cnc2c(c1O)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/h20-22H/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:18,1,2,3,4,11,12,13,14,5,17,15,16,6,7,8,9,10,19,21,20,23,22/E:(6,7)(8,9)(12,13)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s5;d4s6;s6d7;s7;;s11;;;s11s13;s12s14;s13s14;;d5s8;s15s16s18;s10s17;d10;s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s21;s23;s20;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;4.3437,-.5122,0;4.7168,-4.0162,0;3.9301,-3.3988,0;7.2742,-2.5567,0;6.5075,-2.164,0;6.5538,-3.8077,0;5.5731,-3.176,0;6.7231,-.9005,0;6.3921,-6.0465,0;2.6125,1.5125,0;6.9289,-5.2028,0;5.2125,-.017,0;4.3381,-1.5121,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;4.3161,-4.3153,0;4.9009,-4.481,0;3.7392,-2.9367,0;3.5316,-3.7008,0;7.6349,-2.9029,0;7.6968,-2.2896,0;6.1908,-1.7771,0;6.0078,-2.1491,0;7.0495,-3.8725,0;5.3422,-2.7325,0;7.1115,-.5856,0;5.9702,-5.7781,0;6.814,-6.3149,0;6.1237,-6.4684,0;5.2153,.483,0;2.1639,-1.7529,0;7.4231,-5.2784,0;
Duplicates	CHEMBL109955_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109955_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109955_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109955_p7_t0.sdf