CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189635_s0_p0 (2531725)

Formula C₂₀H₂₀N₂O₂

MW 320.39

InChIKey QEEPFVBIIRLELX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.2999

PSA 45.59

MR 98.229

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.28947

PM7_Total_Energy_ev -3688.02963

PM7_Electronic_Energy_ev -29465.4529

PM7_Dipole_Debye 3.10499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -1.143

PM7_COSMO_Area_square_ang 332.62

PM7_COSMO_Volue_cubic_ang 389.97

PM7_Electron_Affinity_ev 1.143

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -4.967

PM7_Electronigativity_ev 4.967

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 3.2258223064853557

OPENEYE_Name 7-[(~{R})-morpholino(phenyl)methyl]quinolin-8-ol

SMILES c1ccc(cc1)C(c2ccc3cccnc3c2O)N4CCOCC4

Canonical_SMILES Oc1c(ccc2c1nccc2)[C@@H](c1ccccc1)N1CCOCC1

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

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/t19-/m1/s1

AuxInfo 1/0/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)/rA:44cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.3887,-1.3828,0;-2.3886,-1.3827,0;-3.8938,-.5196,0;3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;-1.8886,-.5107,0;-3.3937,.3524,0;;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;-3.0363,3.7499,0;-3.8994,2.2448,0;-3.9083,4.25,0;-4.7714,2.7448,0;-1.5181,1.8794,0;2.6125,1.5125,0;-3.0363,2.7499,0;-4.7803,3.75,0;.8707,2.5185,0;-3.6374,-1.8165,0;-2.138,-1.8153,0;-4.3938,-.5219,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-1.3886,-.5107,0;-3.6463,.7839,0;-.4326,-.2506,0;3.9191,1.2491,0;-2.5438,3.6636,0;-2.8662,4.2201,0;-4.2193,1.8605,0;-3.5761,1.8634,0;-3.5873,4.6333,0;-4.2294,4.6333,0;-5.2644,2.8283,0;-4.9401,2.2742,0;-1.2694,2.3132,0;.4377,2.7685,0;

Duplicates CHEMBL5189635_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189635_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189635_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189635_s0_p0.sdf

Formula	C₂₀H₂₀N₂O₂
MW	320.39
InChIKey	QEEPFVBIIRLELX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.2999
PSA	45.59
MR	98.229
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.28947
PM7_Total_Energy_ev	-3688.02963
PM7_Electronic_Energy_ev	-29465.4529
PM7_Dipole_Debye	3.10499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-1.143
PM7_COSMO_Area_square_ang	332.62
PM7_COSMO_Volue_cubic_ang	389.97
PM7_Electron_Affinity_ev	1.143
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-4.967
PM7_Electronigativity_ev	4.967
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	3.2258223064853557
OPENEYE_Name	7-[(~{R})-morpholino(phenyl)methyl]quinolin-8-ol
SMILES	c1ccc(cc1)C(c2ccc3cccnc3c2O)N4CCOCC4
Canonical_SMILES	Oc1c(ccc2c1nccc2)[C@@H](c1ccccc1)N1CCOCC1
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
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/t19-/m1/s1
AuxInfo	1/0/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)/rA:44cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.3887,-1.3828,0;-2.3886,-1.3827,0;-3.8938,-.5196,0;3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;-1.8886,-.5107,0;-3.3937,.3524,0;;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;-3.0363,3.7499,0;-3.8994,2.2448,0;-3.9083,4.25,0;-4.7714,2.7448,0;-1.5181,1.8794,0;2.6125,1.5125,0;-3.0363,2.7499,0;-4.7803,3.75,0;.8707,2.5185,0;-3.6374,-1.8165,0;-2.138,-1.8153,0;-4.3938,-.5219,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-1.3886,-.5107,0;-3.6463,.7839,0;-.4326,-.2506,0;3.9191,1.2491,0;-2.5438,3.6636,0;-2.8662,4.2201,0;-4.2193,1.8605,0;-3.5761,1.8634,0;-3.5873,4.6333,0;-4.2294,4.6333,0;-5.2644,2.8283,0;-4.9401,2.2742,0;-1.2694,2.3132,0;.4377,2.7685,0;
Duplicates	CHEMBL5189635_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189635_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189635_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189635_s0_p0.sdf