CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188299_p7 (102650)

Formula C₁₆H₂₀NO

MW 242.34

InChIKey AGSLYHYWLYGAOU-XGHHPXOSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 1.9858

PSA 25.84

MR 75.4604

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.13971

PM7_Total_Energy_ev -2709.07957

PM7_Electronic_Energy_ev -19054.1668

PM7_Dipole_Debye 19.94172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.65

PM7_LUMO_Energy_ev -4.186

PM7_COSMO_Area_square_ang 300.95

PM7_COSMO_Volue_cubic_ang 327.09

PM7_Electron_Affinity_ev 4.186

PM7_Ionization_Energy_ev 11.65

PM7_Energy_Gap_ev 7.464

PM7_Global_Hardness_ev 3.732

PM7_Global_Softness_ev 0.2679528403001072

PM7_Chemical_Potential_ev -7.918

PM7_Electronigativity_ev 7.918

PM7_Back_Donation_Energy_ev -0.933

PM7_Electrophilicity_ev 8.39961468381565

OPENEYE_Name 2-benzhydryloxyethyl(methyl)ammonium

SMILES c1ccc(cc1)C(c2ccccc2)OCC[NH2+]C

Canonical_SMILES C[NH2+]CCOC(c1ccccc1)c1ccccc1

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

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

AuxInfo 1/1/N:13,1,2,3,4,5,6,7,8,9,10,14,15,11,12,16,17,18/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s11s12;s13s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s15;s15;s16;s17;s17;/rC:;0,6.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;0,2.0104,0;0,4.0104,0;-5,3.0104,0;-3,3.0104,0;-2,3.0104,0;0,3.0104,0;-4,3.0104,0;-1,3.0104,0;0,-.5,0;0,6.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3002,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;-5,2.5104,0;-5,3.5104,0;-5.5,3.0104,0;-3,2.5104,0;-3,3.5104,0;-2,3.5104,0;-2,2.5104,0;.5,3.0104,0;-4,3.5104,0;-4,2.5104,0;

Duplicates ChEBI188299_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188299_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188299_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188299_p7.sdf

Formula	C₁₆H₂₀NO
MW	242.34
InChIKey	AGSLYHYWLYGAOU-XGHHPXOSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	1.9858
PSA	25.84
MR	75.4604
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.13971
PM7_Total_Energy_ev	-2709.07957
PM7_Electronic_Energy_ev	-19054.1668
PM7_Dipole_Debye	19.94172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.65
PM7_LUMO_Energy_ev	-4.186
PM7_COSMO_Area_square_ang	300.95
PM7_COSMO_Volue_cubic_ang	327.09
PM7_Electron_Affinity_ev	4.186
PM7_Ionization_Energy_ev	11.65
PM7_Energy_Gap_ev	7.464
PM7_Global_Hardness_ev	3.732
PM7_Global_Softness_ev	0.2679528403001072
PM7_Chemical_Potential_ev	-7.918
PM7_Electronigativity_ev	7.918
PM7_Back_Donation_Energy_ev	-0.933
PM7_Electrophilicity_ev	8.39961468381565
OPENEYE_Name	2-benzhydryloxyethyl(methyl)ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)OCC[NH2+]C
Canonical_SMILES	C[NH2+]CCOC(c1ccccc1)c1ccccc1
InChI	1/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3/p+1/fC16H20NO/h17H/q+1
InChI_3D	1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3/p+1
AuxInfo	1/1/N:13,1,2,3,4,5,6,7,8,9,10,14,15,11,12,16,17,18/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s11s12;s13s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s15;s15;s16;s17;s17;/rC:;0,6.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;0,2.0104,0;0,4.0104,0;-5,3.0104,0;-3,3.0104,0;-2,3.0104,0;0,3.0104,0;-4,3.0104,0;-1,3.0104,0;0,-.5,0;0,6.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3002,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;-5,2.5104,0;-5,3.5104,0;-5.5,3.0104,0;-3,2.5104,0;-3,3.5104,0;-2,3.5104,0;-2,2.5104,0;.5,3.0104,0;-4,3.5104,0;-4,2.5104,0;
Duplicates	ChEBI188299_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188299_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188299_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188299_p7.sdf