CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186158_s0 (2527983)

Formula C₂₀H₁₈N₂O₃

MW 334.37

InChIKey CALOIORLZPQHQM-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.1244

PSA 60.45

MR 94.5227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.45714

PM7_Total_Energy_ev -3956.79071

PM7_Electronic_Energy_ev -32351.10529

PM7_Dipole_Debye 5.83525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev -1.031

PM7_COSMO_Area_square_ang 307.6

PM7_COSMO_Volue_cubic_ang 398.85

PM7_Electron_Affinity_ev 1.031

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 7.705

PM7_Global_Hardness_ev 3.8525

PM7_Global_Softness_ev 0.25957170668397145

PM7_Chemical_Potential_ev -4.8835

PM7_Electronigativity_ev 4.8835

PM7_Back_Donation_Energy_ev -0.963125

PM7_Electrophilicity_ev 3.0952073004542506

OPENEYE_Name ~{N}-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(6-quinolyl)acetamide

SMILES c1ccc2c(c1)OCC(O2)CNC(=O)Cc3ccc4c(c3)cccn4

Canonical_SMILES O=C(Cc1ccc2c(c1)cccn2)NC[C@H]1COc2c(O1)cccc2

InChI 1/C20H18N2O3/c23-20(11-14-7-8-17-15(10-14)4-3-9-21-17)22-12-16-13-24-18-5-1-2-6-19(18)25-16/h1-10,16H,11-13H2,(H,22,23)/f/h22H

InChI_3D 1S/C20H18N2O3/c23-20(11-14-7-8-17-15(10-14)4-3-9-21-17)22-12-16-13-24-18-5-1-2-6-19(18)25-16/h1-10,16H,11-13H2,(H,22,23)/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,10,9,19,20,17,12,11,18,13,14,15,16,21,22,23,24,25/F:m/rA:43cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s2;;s3;s4s9;s5d9;s6d11;d7;d8s14;;;s17;s12s16;s18;d10s13;s16s20;d16;s14s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s19;s19;s20;s20;s22;/rC:-4.4861,-6.9781,0;-3.4961,-6.8014,0;3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;-5.1385,-6.2129,0;-3.1585,-5.8596,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;;1.7414,1.0089,0;-4.7911,-5.2693,0;-3.8012,-5.0913,0;-1.7306,-1.0025,0;-5.0985,-3.559,0;-4.1087,-3.381,0;-.8653,-.5013,0;-2.5944,-2.5038,0;2.6125,1.5125,0;-1.7291,-2.0025,0;-2.5973,-.5038,0;-5.4419,-4.5063,0;-3.4624,-4.1505,0;-4.6548,-7.4488,0;-3.1734,-7.1833,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;-5.6307,-6.3007,0;-2.6662,-5.7719,0;.8712,-.9993,0;3.9191,1.2491,0;-5.5911,-3.4731,0;-5.0998,-3.059,0;-4.2808,-2.9116,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.845,-2.0712,0;-2.3438,-2.9365,0;-1.2957,-2.2519,0;

Duplicates CHEMBL5186158_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186158_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186158_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186158_s0.sdf

Formula	C₂₀H₁₈N₂O₃
MW	334.37
InChIKey	CALOIORLZPQHQM-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.1244
PSA	60.45
MR	94.5227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.45714
PM7_Total_Energy_ev	-3956.79071
PM7_Electronic_Energy_ev	-32351.10529
PM7_Dipole_Debye	5.83525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	-1.031
PM7_COSMO_Area_square_ang	307.6
PM7_COSMO_Volue_cubic_ang	398.85
PM7_Electron_Affinity_ev	1.031
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	7.705
PM7_Global_Hardness_ev	3.8525
PM7_Global_Softness_ev	0.25957170668397145
PM7_Chemical_Potential_ev	-4.8835
PM7_Electronigativity_ev	4.8835
PM7_Back_Donation_Energy_ev	-0.963125
PM7_Electrophilicity_ev	3.0952073004542506
OPENEYE_Name	~{N}-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(6-quinolyl)acetamide
SMILES	c1ccc2c(c1)OCC(O2)CNC(=O)Cc3ccc4c(c3)cccn4
Canonical_SMILES	O=C(Cc1ccc2c(c1)cccn2)NC[C@H]1COc2c(O1)cccc2
InChI	1/C20H18N2O3/c23-20(11-14-7-8-17-15(10-14)4-3-9-21-17)22-12-16-13-24-18-5-1-2-6-19(18)25-16/h1-10,16H,11-13H2,(H,22,23)/f/h22H
InChI_3D	1S/C20H18N2O3/c23-20(11-14-7-8-17-15(10-14)4-3-9-21-17)22-12-16-13-24-18-5-1-2-6-19(18)25-16/h1-10,16H,11-13H2,(H,22,23)/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,10,9,19,20,17,12,11,18,13,14,15,16,21,22,23,24,25/F:m/rA:43cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s2;;s3;s4s9;s5d9;s6d11;d7;d8s14;;;s17;s12s16;s18;d10s13;s16s20;d16;s14s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s19;s19;s20;s20;s22;/rC:-4.4861,-6.9781,0;-3.4961,-6.8014,0;3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;-5.1385,-6.2129,0;-3.1585,-5.8596,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;;1.7414,1.0089,0;-4.7911,-5.2693,0;-3.8012,-5.0913,0;-1.7306,-1.0025,0;-5.0985,-3.559,0;-4.1087,-3.381,0;-.8653,-.5013,0;-2.5944,-2.5038,0;2.6125,1.5125,0;-1.7291,-2.0025,0;-2.5973,-.5038,0;-5.4419,-4.5063,0;-3.4624,-4.1505,0;-4.6548,-7.4488,0;-3.1734,-7.1833,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;-5.6307,-6.3007,0;-2.6662,-5.7719,0;.8712,-.9993,0;3.9191,1.2491,0;-5.5911,-3.4731,0;-5.0998,-3.059,0;-4.2808,-2.9116,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.845,-2.0712,0;-2.3438,-2.9365,0;-1.2957,-2.2519,0;
Duplicates	CHEMBL5186158_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186158_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186158_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186158_s0.sdf