CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111061_p7 (11997)

Formula C₁₆H₂₀NO

MW 242.34

InChIKey GZYAWROTEPNHRQ-XGHHPXOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 2.0704

PSA 36.87

MR 76.1251

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.29855

PM7_Total_Energy_ev -2709.84555

PM7_Electronic_Energy_ev -18946.33534

PM7_Dipole_Debye 23.06072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.378

PM7_LUMO_Energy_ev -3.637

PM7_COSMO_Area_square_ang 293.72

PM7_COSMO_Volue_cubic_ang 315.31

PM7_Electron_Affinity_ev 3.637

PM7_Ionization_Energy_ev 11.378

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -7.5075

PM7_Electronigativity_ev 7.5075

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 7.281043308358093

OPENEYE_Name 2-(4-benzyl-2-methoxy-phenyl)ethylammonium

SMILES c1ccc(cc1)Cc2ccc(c(c2)OC)CC[NH3+]

Canonical_SMILES COc1cc(ccc1CC[NH3+])Cc1ccccc1

InChI 1/C16H19NO/c1-18-16-12-14(7-8-15(16)9-10-17)11-13-5-3-2-4-6-13/h2-8,12H,9-11,17H2,1H3/p+1/fC16H20NO/h17H/q+1

InChI_3D 1S/C16H19NO/c1-18-16-12-14(7-8-15(16)9-10-17)11-13-5-3-2-4-6-13/h2-8,12H,9-11,17H2,1H3/p+1

AuxInfo 1/1/N:13,1,2,3,4,5,6,7,15,16,14,8,9,10,11,12,17,18/E:(3,4)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s9s10;s11;s15;s16;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,4.5117,0;.8697,5.5117,0;-.8698,4.5143,0;0,2.0104,0;0,4.0104,0;-.0001,6.0156,0;-.8743,5.5194,0;-2.3871,7.3966,0;0,3.0104,0;.0043,7.0155,0;1.0043,7.0111,0;2.0043,7.0067,0;-2.3885,6.3966,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,4.261,0;1.3034,5.7604,0;-1.3024,4.2636,0;-2.8871,7.3973,0;-1.8871,7.3959,0;-2.3864,7.8966,0;.5,3.0104,0;-.5,3.0104,0;.0065,7.5155,0;-.4957,7.0177,0;1.0021,6.5112,0;1.0065,7.5111,0;2.0021,6.5067,0;2.0065,7.5067,0;2.5043,7.0045,0;

Duplicates CHEMBL111061_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111061_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111061_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111061_p7.sdf

Formula	C₁₆H₂₀NO
MW	242.34
InChIKey	GZYAWROTEPNHRQ-XGHHPXOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	2.0704
PSA	36.87
MR	76.1251
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.29855
PM7_Total_Energy_ev	-2709.84555
PM7_Electronic_Energy_ev	-18946.33534
PM7_Dipole_Debye	23.06072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.378
PM7_LUMO_Energy_ev	-3.637
PM7_COSMO_Area_square_ang	293.72
PM7_COSMO_Volue_cubic_ang	315.31
PM7_Electron_Affinity_ev	3.637
PM7_Ionization_Energy_ev	11.378
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-7.5075
PM7_Electronigativity_ev	7.5075
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	7.281043308358093
OPENEYE_Name	2-(4-benzyl-2-methoxy-phenyl)ethylammonium
SMILES	c1ccc(cc1)Cc2ccc(c(c2)OC)CC[NH3+]
Canonical_SMILES	COc1cc(ccc1CC[NH3+])Cc1ccccc1
InChI	1/C16H19NO/c1-18-16-12-14(7-8-15(16)9-10-17)11-13-5-3-2-4-6-13/h2-8,12H,9-11,17H2,1H3/p+1/fC16H20NO/h17H/q+1
InChI_3D	1S/C16H19NO/c1-18-16-12-14(7-8-15(16)9-10-17)11-13-5-3-2-4-6-13/h2-8,12H,9-11,17H2,1H3/p+1
AuxInfo	1/1/N:13,1,2,3,4,5,6,7,15,16,14,8,9,10,11,12,17,18/E:(3,4)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s9s10;s11;s15;s16;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,4.5117,0;.8697,5.5117,0;-.8698,4.5143,0;0,2.0104,0;0,4.0104,0;-.0001,6.0156,0;-.8743,5.5194,0;-2.3871,7.3966,0;0,3.0104,0;.0043,7.0155,0;1.0043,7.0111,0;2.0043,7.0067,0;-2.3885,6.3966,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,4.261,0;1.3034,5.7604,0;-1.3024,4.2636,0;-2.8871,7.3973,0;-1.8871,7.3959,0;-2.3864,7.8966,0;.5,3.0104,0;-.5,3.0104,0;.0065,7.5155,0;-.4957,7.0177,0;1.0021,6.5112,0;1.0065,7.5111,0;2.0021,6.5067,0;2.0065,7.5067,0;2.5043,7.0045,0;
Duplicates	CHEMBL111061_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111061_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111061_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111061_p7.sdf