CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189635_s0_p7 (2531726)

Formula C₂₀H₂₁N₂O₂

MW 321.4

InChIKey QEEPFVBIIRLELX-OKKMHUOMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.5141

PSA 46.79

MR 99.1917

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.53832

PM7_Total_Energy_ev -3695.5262

PM7_Electronic_Energy_ev -29923.42674

PM7_Dipole_Debye 4.61601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.846

PM7_LUMO_Energy_ev -4.115

PM7_COSMO_Area_square_ang 333.02

PM7_COSMO_Volue_cubic_ang 392.71

PM7_Electron_Affinity_ev 4.115

PM7_Ionization_Energy_ev 11.846

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -7.9805

PM7_Electronigativity_ev 7.9805

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 8.23805203078515

OPENEYE_Name 7-[(~{R})-morpholin-4-ium-4-yl(phenyl)methyl]quinolin-8-ol

SMILES c1ccc(cc1)C(c2ccc3cccnc3c2O)[NH+]4CCOCC4

Canonical_SMILES Oc1c(ccc2c1nccc2)[C@@H](c1ccccc1)[NH+]1CCOCC1

InChI 1/C20H20N2O2/c23-20-17(9-8-15-7-4-10-21-18(15)20)19(16-5-2-1-3-6-16)22-11-13-24-14-12-22/h1-10,19,23H,11-14H2/p+1/fC20H21N2O2/h22H/q+1

InChI_3D 1S/C20H20N2O2/c23-20-17(9-8-15-7-4-10-21-18(15)20)19(16-5-2-1-3-6-16)22-11-13-24-14-12-22/h1-10,19,23H,11-14H2/p+1/t19-/m1/s1

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,10,16,17,18,19,11,12,13,14,20,15,21,22,24,23/E:(2,3)(5,6)(11,12)(13,14)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;s4;s5s6;d7s8;s9;d11;d13s14;;;s16;s17;s12s13;d10s14;s16s17s20;s18s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s22;/rC:-3.3887,-1.3828,0;-3.8938,-.5196,0;-2.3886,-1.3827,0;3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;-3.3937,.3524,0;-1.8886,-.5107,0;;3.4848,1.0014,0;1.7371,0,0;-2.3886,.3613,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;-4.0223,2.9168,0;-2.3942,3.5166,0;-4.3698,3.8601,0;-2.7417,4.4599,0;-1.5181,1.8794,0;2.6125,1.5125,0;-3.0363,2.7499,0;-3.7313,4.6364,0;.8707,2.5185,0;-3.6374,-1.8165,0;-4.3938,-.5219,0;-2.138,-1.8153,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-3.6463,.7839,0;-1.3886,-.5107,0;-.4326,-.2506,0;3.9191,1.2491,0;-4.0193,2.4168,0;-4.5142,2.8276,0;-1.962,3.7679,0;-2.0721,3.1343,0;-4.8013,3.6075,0;-4.6942,4.2405,0;-2.7417,4.9599,0;-2.2495,4.5477,0;-1.2694,2.3132,0;.4377,2.7685,0;-3.205,2.2792,0;

Duplicates CHEMBL5189635_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189635_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189635_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189635_s0_p7.sdf

Formula	C₂₀H₂₁N₂O₂
MW	321.4
InChIKey	QEEPFVBIIRLELX-OKKMHUOMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.5141
PSA	46.79
MR	99.1917
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.53832
PM7_Total_Energy_ev	-3695.5262
PM7_Electronic_Energy_ev	-29923.42674
PM7_Dipole_Debye	4.61601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.846
PM7_LUMO_Energy_ev	-4.115
PM7_COSMO_Area_square_ang	333.02
PM7_COSMO_Volue_cubic_ang	392.71
PM7_Electron_Affinity_ev	4.115
PM7_Ionization_Energy_ev	11.846
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-7.9805
PM7_Electronigativity_ev	7.9805
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	8.23805203078515
OPENEYE_Name	7-[(~{R})-morpholin-4-ium-4-yl(phenyl)methyl]quinolin-8-ol
SMILES	c1ccc(cc1)C(c2ccc3cccnc3c2O)[NH+]4CCOCC4
Canonical_SMILES	Oc1c(ccc2c1nccc2)[C@@H](c1ccccc1)[NH+]1CCOCC1
InChI	1/C20H20N2O2/c23-20-17(9-8-15-7-4-10-21-18(15)20)19(16-5-2-1-3-6-16)22-11-13-24-14-12-22/h1-10,19,23H,11-14H2/p+1/fC20H21N2O2/h22H/q+1
InChI_3D	1S/C20H20N2O2/c23-20-17(9-8-15-7-4-10-21-18(15)20)19(16-5-2-1-3-6-16)22-11-13-24-14-12-22/h1-10,19,23H,11-14H2/p+1/t19-/m1/s1
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,10,16,17,18,19,11,12,13,14,20,15,21,22,24,23/E:(2,3)(5,6)(11,12)(13,14)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;s4;s5s6;d7s8;s9;d11;d13s14;;;s16;s17;s12s13;d10s14;s16s17s20;s18s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s22;/rC:-3.3887,-1.3828,0;-3.8938,-.5196,0;-2.3886,-1.3827,0;3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;-3.3937,.3524,0;-1.8886,-.5107,0;;3.4848,1.0014,0;1.7371,0,0;-2.3886,.3613,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;-4.0223,2.9168,0;-2.3942,3.5166,0;-4.3698,3.8601,0;-2.7417,4.4599,0;-1.5181,1.8794,0;2.6125,1.5125,0;-3.0363,2.7499,0;-3.7313,4.6364,0;.8707,2.5185,0;-3.6374,-1.8165,0;-4.3938,-.5219,0;-2.138,-1.8153,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-3.6463,.7839,0;-1.3886,-.5107,0;-.4326,-.2506,0;3.9191,1.2491,0;-4.0193,2.4168,0;-4.5142,2.8276,0;-1.962,3.7679,0;-2.0721,3.1343,0;-4.8013,3.6075,0;-4.6942,4.2405,0;-2.7417,4.9599,0;-2.2495,4.5477,0;-1.2694,2.3132,0;.4377,2.7685,0;-3.205,2.2792,0;
Duplicates	CHEMBL5189635_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189635_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189635_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189635_s0_p7.sdf