CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190617_p7 (2532862)

Formula C₁₈H₂₁N₂O₃

MW 313.38

InChIKey RTWSFJCMCLECPU-ADDQWXENNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 1.58718

PSA 79.09

MR 89.2904

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.01858

PM7_Total_Energy_ev -3744.68077

PM7_Electronic_Energy_ev -26754.4615

PM7_Dipole_Debye 11.5888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.956

PM7_LUMO_Energy_ev -4.184

PM7_COSMO_Area_square_ang 364.07

PM7_COSMO_Volue_cubic_ang 394.15

PM7_Electron_Affinity_ev 4.184

PM7_Ionization_Energy_ev 11.956

PM7_Energy_Gap_ev 7.772

PM7_Global_Hardness_ev 3.886

PM7_Global_Softness_ev 0.2573340195573855

PM7_Chemical_Potential_ev -8.07

PM7_Electronigativity_ev 8.07

PM7_Back_Donation_Energy_ev -0.9715

PM7_Electrophilicity_ev 8.379426145136387

OPENEYE_Name 2-(4-cyano-2,5-dimethoxy-phenyl)ethyl-[(3-hydroxyphenyl)methyl]ammonium

SMILES C(#N)c1cc(c(cc1OC)CC[NH2+]Cc2cccc(c2)O)OC

Canonical_SMILES COc1cc(C#N)c(cc1CC[NH2+]Cc1cccc(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/p+1/fC18H21N2O3/h20H/q+1

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/p+1

AuxInfo 1/1/N:14,15,2,3,4,16,18,6,7,5,1,17,9,10,8,11,12,13,19,20,21,22,23/F:m/rA:44nCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:7.7922,-3.5188,0;-.8675,.4975,0;;-.8675,1.5027,0;6.0571,-3.5138,0;.8675,1.5027,0;6.066,-1.5087,0;6.9291,-3.0138,0;.8675,.4975,0;5.194,-2.0088,0;0,2.0104,0;5.194,-3.0088,0;6.938,-2.0087,0;4.3236,-4.5063,0;7.8083,-.5112,0;4.3287,-1.5075,0;1.7328,-.0038,0;3.4634,-1.0063,0;8.6553,-4.0239,0;2.5981,-.505,0;0,3.0104,0;4.3265,-3.5063,0;7.8054,-1.5112,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;6.055,-4.0138,0;1.3012,1.7514,0;6.066,-1.0087,0;4.8236,-4.5077,0;3.8236,-4.5048,0;4.3222,-5.0063,0;8.3083,-.5126,0;7.3083,-.5097,0;7.8098,-.0112,0;4.0781,-1.9402,0;4.5793,-1.0749,0;1.9834,.4289,0;1.4822,-.4364,0;3.2128,-1.4389,0;3.714,-.5736,0;2.8487,-.0724,0;.433,3.2604,0;2.3475,-.9377,0;

Duplicates CHEMBL5190617_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190617_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190617_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190617_p7.sdf

Formula	C₁₈H₂₁N₂O₃
MW	313.38
InChIKey	RTWSFJCMCLECPU-ADDQWXENNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	1.58718
PSA	79.09
MR	89.2904
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.01858
PM7_Total_Energy_ev	-3744.68077
PM7_Electronic_Energy_ev	-26754.4615
PM7_Dipole_Debye	11.5888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.956
PM7_LUMO_Energy_ev	-4.184
PM7_COSMO_Area_square_ang	364.07
PM7_COSMO_Volue_cubic_ang	394.15
PM7_Electron_Affinity_ev	4.184
PM7_Ionization_Energy_ev	11.956
PM7_Energy_Gap_ev	7.772
PM7_Global_Hardness_ev	3.886
PM7_Global_Softness_ev	0.2573340195573855
PM7_Chemical_Potential_ev	-8.07
PM7_Electronigativity_ev	8.07
PM7_Back_Donation_Energy_ev	-0.9715
PM7_Electrophilicity_ev	8.379426145136387
OPENEYE_Name	2-(4-cyano-2,5-dimethoxy-phenyl)ethyl-[(3-hydroxyphenyl)methyl]ammonium
SMILES	C(#N)c1cc(c(cc1OC)CC[NH2+]Cc2cccc(c2)O)OC
Canonical_SMILES	COc1cc(C#N)c(cc1CC[NH2+]Cc1cccc(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/p+1/fC18H21N2O3/h20H/q+1
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/p+1
AuxInfo	1/1/N:14,15,2,3,4,16,18,6,7,5,1,17,9,10,8,11,12,13,19,20,21,22,23/F:m/rA:44nCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:7.7922,-3.5188,0;-.8675,.4975,0;;-.8675,1.5027,0;6.0571,-3.5138,0;.8675,1.5027,0;6.066,-1.5087,0;6.9291,-3.0138,0;.8675,.4975,0;5.194,-2.0088,0;0,2.0104,0;5.194,-3.0088,0;6.938,-2.0087,0;4.3236,-4.5063,0;7.8083,-.5112,0;4.3287,-1.5075,0;1.7328,-.0038,0;3.4634,-1.0063,0;8.6553,-4.0239,0;2.5981,-.505,0;0,3.0104,0;4.3265,-3.5063,0;7.8054,-1.5112,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;6.055,-4.0138,0;1.3012,1.7514,0;6.066,-1.0087,0;4.8236,-4.5077,0;3.8236,-4.5048,0;4.3222,-5.0063,0;8.3083,-.5126,0;7.3083,-.5097,0;7.8098,-.0112,0;4.0781,-1.9402,0;4.5793,-1.0749,0;1.9834,.4289,0;1.4822,-.4364,0;3.2128,-1.4389,0;3.714,-.5736,0;2.8487,-.0724,0;.433,3.2604,0;2.3475,-.9377,0;
Duplicates	CHEMBL5190617_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190617_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190617_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190617_p7.sdf