CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109955_p0_t0 (10733)

Formula C₁₈H₂₁N₃O₂

MW 311.38

InChIKey ZPEDRMCLQWINAG-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 2.6242

PSA 65.46

MR 92.9942

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.40713

PM7_Total_Energy_ev -3643.71087

PM7_Electronic_Energy_ev -27935.61896

PM7_Dipole_Debye 2.60659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev -1.084

PM7_COSMO_Area_square_ang 327.31

PM7_COSMO_Volue_cubic_ang 371.06

PM7_Electron_Affinity_ev 1.084

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 8.004

PM7_Global_Hardness_ev 4.002

PM7_Global_Softness_ev 0.24987506246876562

PM7_Chemical_Potential_ev -5.086

PM7_Electronigativity_ev 5.086

PM7_Back_Donation_Energy_ev -1.0005

PM7_Electrophilicity_ev 3.231808595702149

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

SMILES c1ccc2c(c1)c(c(cn2)C(=O)NC3CC4CCC(C3)N4C)O

Canonical_SMILES CN1[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)/f/h20,22H

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)/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:44cCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/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;/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;8.5312,-3.2974,0;9.2153,-2.5679,0;5.7821,-2.2424,0;6.4804,-1.738,0;6.6839,-3.3698,0;7.5574,-2.5967,0;6.0757,-.5219,0;6.254,-5.7683,0;2.6125,1.5125,0;6.5246,-4.8056,0;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;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;6.2036,-3.509,0;7.7184,-2.1233,0;6.4641,-.2069,0;6.7354,-5.9036,0;5.7727,-5.633,0;6.1188,-6.2497,0;5.2153,.483,0;3.0299,-1.7577,0;

Duplicates CHEMBL109955_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109955_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109955_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109955_p0_t0.sdf

Formula	C₁₈H₂₁N₃O₂
MW	311.38
InChIKey	ZPEDRMCLQWINAG-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	2.6242
PSA	65.46
MR	92.9942
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.40713
PM7_Total_Energy_ev	-3643.71087
PM7_Electronic_Energy_ev	-27935.61896
PM7_Dipole_Debye	2.60659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	-1.084
PM7_COSMO_Area_square_ang	327.31
PM7_COSMO_Volue_cubic_ang	371.06
PM7_Electron_Affinity_ev	1.084
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	8.004
PM7_Global_Hardness_ev	4.002
PM7_Global_Softness_ev	0.24987506246876562
PM7_Chemical_Potential_ev	-5.086
PM7_Electronigativity_ev	5.086
PM7_Back_Donation_Energy_ev	-1.0005
PM7_Electrophilicity_ev	3.231808595702149
OPENEYE_Name	4-hydroxy-~{N}-[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]quinoline-3-carboxamide
SMILES	c1ccc2c(c1)c(c(cn2)C(=O)NC3CC4CCC(C3)N4C)O
Canonical_SMILES	CN1[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)/f/h20,22H
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)/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:44cCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/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;/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;8.5312,-3.2974,0;9.2153,-2.5679,0;5.7821,-2.2424,0;6.4804,-1.738,0;6.6839,-3.3698,0;7.5574,-2.5967,0;6.0757,-.5219,0;6.254,-5.7683,0;2.6125,1.5125,0;6.5246,-4.8056,0;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;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;6.2036,-3.509,0;7.7184,-2.1233,0;6.4641,-.2069,0;6.7354,-5.9036,0;5.7727,-5.633,0;6.1188,-6.2497,0;5.2153,.483,0;3.0299,-1.7577,0;
Duplicates	CHEMBL109955_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109955_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109955_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109955_p0_t0.sdf