CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35068_s0_p7 (11468)

Formula C₁₅H₂₂NO₂

MW 248.34

InChIKey ZYHGIAPHLSTGMX-IZKREXCENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.3055

PSA 42.91

MR 76.9739

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.87947

PM7_Total_Energy_ev -2910.73405

PM7_Electronic_Energy_ev -21449.91885

PM7_Dipole_Debye 12.98942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.392

PM7_LUMO_Energy_ev -3.295

PM7_COSMO_Area_square_ang 284.51

PM7_COSMO_Volue_cubic_ang 328.15

PM7_Electron_Affinity_ev 3.295

PM7_Ionization_Energy_ev 12.392

PM7_Energy_Gap_ev 9.097

PM7_Global_Hardness_ev 4.5485

PM7_Global_Softness_ev 0.21985269869187643

PM7_Chemical_Potential_ev -7.8435

PM7_Electronigativity_ev 7.8435

PM7_Back_Donation_Energy_ev -1.137125

PM7_Electrophilicity_ev 6.762723123007585

OPENEYE_Name [(4~{R},6~{R})-2,2,6-trimethylpiperidin-1-ium-4-yl] benzoate

SMILES c1ccc(cc1)C(=O)OC2CC([NH2+]C(C2)(C)C)C

Canonical_SMILES O=C(c1ccccc1)O[C@@H]1C[C@@H](C)[NH2+]C(C1)(C)C

InChI 1/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3/p+1/fC15H22NO2/h16H/q+1

InChI_3D 1S/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3/p+1/t11-,13-/m1/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,8,9,11,6,10,7,12,16,17,18/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8s9;s8;s9;s11;s12;s12;s11s12;d7;s7s10;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:2.7135,-4.589,0;3.0591,-3.6506,0;1.729,-4.7646,0;2.4137,-2.88,0;1.0836,-3.9939,0;1.4227,-3.0477,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;1.4725,3.1448,0;2.5903,1.1954,0;0,2.0104,0;-.2043,-2.4537,0;1.1236,-1.3417,0;3.0345,-4.9723,0;3.5517,-3.565,0;1.5582,-5.2345,0;2.5866,-2.4108,0;.5914,-4.0817,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.0404,1.9719,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI35068_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35068_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35068_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35068_s0_p7.sdf

Formula	C₁₅H₂₂NO₂
MW	248.34
InChIKey	ZYHGIAPHLSTGMX-IZKREXCENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.3055
PSA	42.91
MR	76.9739
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.87947
PM7_Total_Energy_ev	-2910.73405
PM7_Electronic_Energy_ev	-21449.91885
PM7_Dipole_Debye	12.98942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.392
PM7_LUMO_Energy_ev	-3.295
PM7_COSMO_Area_square_ang	284.51
PM7_COSMO_Volue_cubic_ang	328.15
PM7_Electron_Affinity_ev	3.295
PM7_Ionization_Energy_ev	12.392
PM7_Energy_Gap_ev	9.097
PM7_Global_Hardness_ev	4.5485
PM7_Global_Softness_ev	0.21985269869187643
PM7_Chemical_Potential_ev	-7.8435
PM7_Electronigativity_ev	7.8435
PM7_Back_Donation_Energy_ev	-1.137125
PM7_Electrophilicity_ev	6.762723123007585
OPENEYE_Name	[(4~{R},6~{R})-2,2,6-trimethylpiperidin-1-ium-4-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2CC([NH2+]C(C2)(C)C)C
Canonical_SMILES	O=C(c1ccccc1)O[C@@H]1C[C@@H](C)[NH2+]C(C1)(C)C
InChI	1/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3/p+1/fC15H22NO2/h16H/q+1
InChI_3D	1S/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3/p+1/t11-,13-/m1/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,8,9,11,6,10,7,12,16,17,18/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8s9;s8;s9;s11;s12;s12;s11s12;d7;s7s10;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:2.7135,-4.589,0;3.0591,-3.6506,0;1.729,-4.7646,0;2.4137,-2.88,0;1.0836,-3.9939,0;1.4227,-3.0477,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;1.4725,3.1448,0;2.5903,1.1954,0;0,2.0104,0;-.2043,-2.4537,0;1.1236,-1.3417,0;3.0345,-4.9723,0;3.5517,-3.565,0;1.5582,-5.2345,0;2.5866,-2.4108,0;.5914,-4.0817,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.0404,1.9719,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI35068_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35068_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35068_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35068_s0_p7.sdf