CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190617_p0 (2532861)

Formula C₁₈H₂₀N₂O₃

MW 312.37

InChIKey RTWSFJCMCLECPU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 3.00428

PSA 74.51

MR 88.0327

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.802

PM7_Total_Energy_ev -3737.60267

PM7_Electronic_Energy_ev -26330.35683

PM7_Dipole_Debye 2.76685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 362.98

PM7_COSMO_Volue_cubic_ang 387.55

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 2.9335544606450017

OPENEYE_Name 4-[2-[(3-hydroxyphenyl)methylamino]ethyl]-2,5-dimethoxy-benzonitrile

SMILES C(#N)c1cc(c(cc1OC)CCNCc2cccc(c2)O)OC

Canonical_SMILES COc1cc(C#N)c(cc1CCNCc1cccc(c1)O)OC

InChI 1/C18H20N2O3/c1-22-17-10-15(11-19)18(23-2)9-14(17)6-7-20-12-13-4-3-5-16(21)8-13/h3-5,8-10,20-21H,6-7,12H2,1-2H3

InChI_3D 1S/C18H20N2O3/c1-22-17-10-15(11-19)18(23-2)9-14(17)6-7-20-12-13-4-3-5-16(21)8-13/h3-5,8-10,20-21H,6-7,12H2,1-2H3

AuxInfo 1/0/N:14,15,2,3,4,16,18,6,7,5,1,17,9,10,8,11,12,13,19,20,21,22,23/rA:43nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s1d5;s3d6;s7;d4s6;s5d10;d7s8;;;s10;s9;s16;t1;s17s18;s11;s12s14;s13s15;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:2.5851,-6.5101,0;-.8675,.4975,0;;-.8675,1.5027,0;1.7219,-5.005,0;.8675,1.5027,0;3.4628,-4.0101,0;2.591,-5.5102,0;.8675,.4975,0;2.5937,-3.505,0;0,2.0104,0;1.7277,-4.005,0;3.4658,-5.0153,0;-.0043,-4,0;4.3275,-6.5178,0;2.5952,-2.505,0;1.7328,-.0038,0;2.5966,-1.505,0;2.5793,-7.5101,0;2.5981,-.505,0;0,3.0104,0;.8631,-3.5025,0;4.3304,-5.5178,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2878,-5.2532,0;1.3012,1.7514,0;3.8958,-3.7601,0;.2444,-4.4337,0;-.2531,-3.5663,0;-.4381,-4.2487,0;3.8275,-6.5163,0;4.8275,-6.5192,0;4.326,-7.0178,0;3.0952,-2.5057,0;2.0952,-2.5043,0;1.4822,-.4364,0;1.9834,.4289,0;3.0966,-1.5057,0;2.0966,-1.5043,0;3.0315,-.2556,0;-.433,3.2604,0;

Duplicates CHEMBL5190617_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190617_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190617_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190617_p0.sdf

Formula	C₁₈H₂₀N₂O₃
MW	312.37
InChIKey	RTWSFJCMCLECPU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	3.00428
PSA	74.51
MR	88.0327
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.802
PM7_Total_Energy_ev	-3737.60267
PM7_Electronic_Energy_ev	-26330.35683
PM7_Dipole_Debye	2.76685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	362.98
PM7_COSMO_Volue_cubic_ang	387.55
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	2.9335544606450017
OPENEYE_Name	4-[2-[(3-hydroxyphenyl)methylamino]ethyl]-2,5-dimethoxy-benzonitrile
SMILES	C(#N)c1cc(c(cc1OC)CCNCc2cccc(c2)O)OC
Canonical_SMILES	COc1cc(C#N)c(cc1CCNCc1cccc(c1)O)OC
InChI	1/C18H20N2O3/c1-22-17-10-15(11-19)18(23-2)9-14(17)6-7-20-12-13-4-3-5-16(21)8-13/h3-5,8-10,20-21H,6-7,12H2,1-2H3
InChI_3D	1S/C18H20N2O3/c1-22-17-10-15(11-19)18(23-2)9-14(17)6-7-20-12-13-4-3-5-16(21)8-13/h3-5,8-10,20-21H,6-7,12H2,1-2H3
AuxInfo	1/0/N:14,15,2,3,4,16,18,6,7,5,1,17,9,10,8,11,12,13,19,20,21,22,23/rA:43nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s1d5;s3d6;s7;d4s6;s5d10;d7s8;;;s10;s9;s16;t1;s17s18;s11;s12s14;s13s15;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:2.5851,-6.5101,0;-.8675,.4975,0;;-.8675,1.5027,0;1.7219,-5.005,0;.8675,1.5027,0;3.4628,-4.0101,0;2.591,-5.5102,0;.8675,.4975,0;2.5937,-3.505,0;0,2.0104,0;1.7277,-4.005,0;3.4658,-5.0153,0;-.0043,-4,0;4.3275,-6.5178,0;2.5952,-2.505,0;1.7328,-.0038,0;2.5966,-1.505,0;2.5793,-7.5101,0;2.5981,-.505,0;0,3.0104,0;.8631,-3.5025,0;4.3304,-5.5178,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2878,-5.2532,0;1.3012,1.7514,0;3.8958,-3.7601,0;.2444,-4.4337,0;-.2531,-3.5663,0;-.4381,-4.2487,0;3.8275,-6.5163,0;4.8275,-6.5192,0;4.326,-7.0178,0;3.0952,-2.5057,0;2.0952,-2.5043,0;1.4822,-.4364,0;1.9834,.4289,0;3.0966,-1.5057,0;2.0966,-1.5043,0;3.0315,-.2556,0;-.433,3.2604,0;
Duplicates	CHEMBL5190617_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190617_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190617_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190617_p0.sdf