CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35059_p7 (11462)

Formula C₁₉H₂₈NO₄

MW 334.43

InChIKey MJMZACWQGQGLBI-NHFCKMGJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 3.1901

PSA 57.04

MR 97.6572

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.31862

PM7_Total_Energy_ev -4073.30596

PM7_Electronic_Energy_ev -35232.1637

PM7_Dipole_Debye 12.24296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.245

PM7_LUMO_Energy_ev -3.485

PM7_COSMO_Area_square_ang 345.94

PM7_COSMO_Volue_cubic_ang 429.13

PM7_Electron_Affinity_ev 3.485

PM7_Ionization_Energy_ev 12.245

PM7_Energy_Gap_ev 8.76

PM7_Global_Hardness_ev 4.38

PM7_Global_Softness_ev 0.228310502283105

PM7_Chemical_Potential_ev -7.865

PM7_Electronigativity_ev 7.865

PM7_Back_Donation_Energy_ev -1.095

PM7_Electrophilicity_ev 7.061441210045662

OPENEYE_Name methyl 4-benzoyloxy-1,2,2,6,6-pentamethyl-piperidin-1-ium-4-carboxylate

SMILES c1ccc(cc1)C(=O)OC2(CC([NH+](C(C2)(C)C)C)(C)C)C(=O)OC

Canonical_SMILES COC(=O)[C@]1(OC(=O)c2ccccc2)CC(C)(C)[N@@H+](C(C1)(C)C)C

InChI 1/C19H27NO4/c1-17(2)12-19(16(22)23-6,13-18(3,4)20(17)5)24-15(21)14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3/p+1/fC19H28NO4/h20H/q+1

InChI_3D 1S/C19H27NO4/c1-17(2)12-19(16(22)23-6,13-18(3,4)20(17)5)24-15(21)14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3/p+1

AuxInfo 1/1/N:14,15,16,17,18,19,1,2,3,4,5,9,10,6,7,8,12,13,11,20,21,22,24,23/E:(1,2,3,4)(8,9)(10,11)(12,13)(17,18)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s8s9s10;s9;s10;s12;s12;s13;s13;;;s12s13s18;d7;d8;s7s11;s8s19;s1;s2;s3;s4;s5;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/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;.642,-.7667,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-1.4725,3.1448,0;1.4725,3.1448,0;2.5903,1.1954,0;-.6443,2.7752,0;2.2691,-1.3606,0;0,2.0104,0;.2043,-2.4537,0;.2991,-1.706,0;-1.1236,-1.3417,0;1.627,-.594,0;-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;-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;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;-.2619,3.0973,0;-1.0267,2.453,0;-.9664,3.1576,0;2.6524,-1.0396,0;2.5901,-1.744,0;1.8857,-1.6817,0;.3221,2.3928,0;

Duplicates ChEBI35059_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35059_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35059_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35059_p7.sdf

Formula	C₁₉H₂₈NO₄
MW	334.43
InChIKey	MJMZACWQGQGLBI-NHFCKMGJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	3.1901
PSA	57.04
MR	97.6572
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.31862
PM7_Total_Energy_ev	-4073.30596
PM7_Electronic_Energy_ev	-35232.1637
PM7_Dipole_Debye	12.24296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.245
PM7_LUMO_Energy_ev	-3.485
PM7_COSMO_Area_square_ang	345.94
PM7_COSMO_Volue_cubic_ang	429.13
PM7_Electron_Affinity_ev	3.485
PM7_Ionization_Energy_ev	12.245
PM7_Energy_Gap_ev	8.76
PM7_Global_Hardness_ev	4.38
PM7_Global_Softness_ev	0.228310502283105
PM7_Chemical_Potential_ev	-7.865
PM7_Electronigativity_ev	7.865
PM7_Back_Donation_Energy_ev	-1.095
PM7_Electrophilicity_ev	7.061441210045662
OPENEYE_Name	methyl 4-benzoyloxy-1,2,2,6,6-pentamethyl-piperidin-1-ium-4-carboxylate
SMILES	c1ccc(cc1)C(=O)OC2(CC([NH+](C(C2)(C)C)C)(C)C)C(=O)OC
Canonical_SMILES	COC(=O)[C@]1(OC(=O)c2ccccc2)CC(C)(C)[N@@H+](C(C1)(C)C)C
InChI	1/C19H27NO4/c1-17(2)12-19(16(22)23-6,13-18(3,4)20(17)5)24-15(21)14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3/p+1/fC19H28NO4/h20H/q+1
InChI_3D	1S/C19H27NO4/c1-17(2)12-19(16(22)23-6,13-18(3,4)20(17)5)24-15(21)14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3/p+1
AuxInfo	1/1/N:14,15,16,17,18,19,1,2,3,4,5,9,10,6,7,8,12,13,11,20,21,22,24,23/E:(1,2,3,4)(8,9)(10,11)(12,13)(17,18)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s8s9s10;s9;s10;s12;s12;s13;s13;;;s12s13s18;d7;d8;s7s11;s8s19;s1;s2;s3;s4;s5;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/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;.642,-.7667,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-1.4725,3.1448,0;1.4725,3.1448,0;2.5903,1.1954,0;-.6443,2.7752,0;2.2691,-1.3606,0;0,2.0104,0;.2043,-2.4537,0;.2991,-1.706,0;-1.1236,-1.3417,0;1.627,-.594,0;-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;-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;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;-.2619,3.0973,0;-1.0267,2.453,0;-.9664,3.1576,0;2.6524,-1.0396,0;2.5901,-1.744,0;1.8857,-1.6817,0;.3221,2.3928,0;
Duplicates	ChEBI35059_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35059_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35059_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35059_p7.sdf