CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103038_p7 (3150)

Formula C₁₅H₁₈NO₂

MW 244.31

InChIKey MGLZJRBLFAQUIA-HNNFAGLJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 1.4039

PSA 57.07

MR 73.6144

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.34074

PM7_Total_Energy_ev -2855.72986

PM7_Electronic_Energy_ev -18434.86412

PM7_Dipole_Debye 7.16541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.764

PM7_LUMO_Energy_ev -3.847

PM7_COSMO_Area_square_ang 292.37

PM7_COSMO_Volue_cubic_ang 310.74

PM7_Electron_Affinity_ev 3.847

PM7_Ionization_Energy_ev 11.764

PM7_Energy_Gap_ev 7.917

PM7_Global_Hardness_ev 3.9585

PM7_Global_Softness_ev 0.2526209422761147

PM7_Chemical_Potential_ev -7.8055

PM7_Electronigativity_ev 7.8055

PM7_Back_Donation_Energy_ev -0.989625

PM7_Electrophilicity_ev 7.695570323354806

OPENEYE_Name 2-(4-hydroxyphenyl)ethyl-[(2-hydroxyphenyl)methyl]ammonium

SMILES c1ccc(c(c1)C[NH2+]CCc2ccc(cc2)O)O

Canonical_SMILES Oc1ccc(cc1)CC[NH2+]Cc1ccccc1O

InChI 1/C15H17NO2/c17-14-7-5-12(6-8-14)9-10-16-11-13-3-1-2-4-15(13)18/h1-8,16-18H,9-11H2/p+1/fC15H18NO2/h16H/q+1

InChI_3D 1S/C15H17NO2/c17-14-7-5-12(6-8-14)9-10-16-11-13-3-1-2-4-15(13)18/h1-8,16-18H,9-11H2/p+1

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,13,15,14,9,10,11,12,16,17,18/E:(5,6)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;s9;s10;s13;s14s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s18;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;5.205,4.9899,0;6.0681,3.4848,0;-.8675,1.5027,0;6.077,5.49,0;6.9401,3.9849,0;5.205,3.9899,0;.8675,1.5027,0;6.949,4.99,0;0,2.0104,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;7.8165,5.4874,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.7724,5.2406,0;6.0659,2.9848,0;-1.3012,1.7514,0;6.077,5.99,0;7.3716,3.7323,0;4.5862,3.0587,0;4.0888,3.9262,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;2.3538,2.9313,0;7.818,5.9874,0;-.433,3.2604,0;2.8512,2.0638,0;

Duplicates CHEMBL103038_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103038_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103038_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103038_p7.sdf

Formula	C₁₅H₁₈NO₂
MW	244.31
InChIKey	MGLZJRBLFAQUIA-HNNFAGLJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	1.4039
PSA	57.07
MR	73.6144
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.34074
PM7_Total_Energy_ev	-2855.72986
PM7_Electronic_Energy_ev	-18434.86412
PM7_Dipole_Debye	7.16541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.764
PM7_LUMO_Energy_ev	-3.847
PM7_COSMO_Area_square_ang	292.37
PM7_COSMO_Volue_cubic_ang	310.74
PM7_Electron_Affinity_ev	3.847
PM7_Ionization_Energy_ev	11.764
PM7_Energy_Gap_ev	7.917
PM7_Global_Hardness_ev	3.9585
PM7_Global_Softness_ev	0.2526209422761147
PM7_Chemical_Potential_ev	-7.8055
PM7_Electronigativity_ev	7.8055
PM7_Back_Donation_Energy_ev	-0.989625
PM7_Electrophilicity_ev	7.695570323354806
OPENEYE_Name	2-(4-hydroxyphenyl)ethyl-[(2-hydroxyphenyl)methyl]ammonium
SMILES	c1ccc(c(c1)C[NH2+]CCc2ccc(cc2)O)O
Canonical_SMILES	Oc1ccc(cc1)CC[NH2+]Cc1ccccc1O
InChI	1/C15H17NO2/c17-14-7-5-12(6-8-14)9-10-16-11-13-3-1-2-4-15(13)18/h1-8,16-18H,9-11H2/p+1/fC15H18NO2/h16H/q+1
InChI_3D	1S/C15H17NO2/c17-14-7-5-12(6-8-14)9-10-16-11-13-3-1-2-4-15(13)18/h1-8,16-18H,9-11H2/p+1
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,13,15,14,9,10,11,12,16,17,18/E:(5,6)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;s9;s10;s13;s14s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s18;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;5.205,4.9899,0;6.0681,3.4848,0;-.8675,1.5027,0;6.077,5.49,0;6.9401,3.9849,0;5.205,3.9899,0;.8675,1.5027,0;6.949,4.99,0;0,2.0104,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;7.8165,5.4874,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.7724,5.2406,0;6.0659,2.9848,0;-1.3012,1.7514,0;6.077,5.99,0;7.3716,3.7323,0;4.5862,3.0587,0;4.0888,3.9262,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;2.3538,2.9313,0;7.818,5.9874,0;-.433,3.2604,0;2.8512,2.0638,0;
Duplicates	CHEMBL103038_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103038_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103038_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103038_p7.sdf