CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189275_p7 (103525)

Formula C₁₃H₂₄NO₂

MW 226.34

InChIKey WPARMABOLAOINO-NBFRSGNXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 2.5191

PSA 30.74

MR 71.1517

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.8872

PM7_Total_Energy_ev -2691.6852

PM7_Electronic_Energy_ev -19691.97114

PM7_Dipole_Debye 8.65633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.498

PM7_LUMO_Energy_ev -3.589

PM7_COSMO_Area_square_ang 267.89

PM7_COSMO_Volue_cubic_ang 312.37

PM7_Electron_Affinity_ev 3.589

PM7_Ionization_Energy_ev 13.498

PM7_Energy_Gap_ev 9.909

PM7_Global_Hardness_ev 4.9545

PM7_Global_Softness_ev 0.20183671409829448

PM7_Chemical_Potential_ev -8.5435

PM7_Electronigativity_ev 8.5435

PM7_Back_Donation_Energy_ev -1.238625

PM7_Electrophilicity_ev 7.366171384599859

OPENEYE_Name (1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl) prop-2-enoate

SMILES C=CC(=O)OC1CC([NH+](C(C1)(C)C)C)(C)C

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

InChI 1/C13H23NO2/c1-7-11(15)16-10-8-12(2,3)14(6)13(4,5)9-10/h7,10H,1,8-9H2,2-6H3/p+1/fC13H24NO2/h14H/q+1

InChI_3D 1S/C13H23NO2/c1-7-11(15)16-10-8-12(2,3)14(6)13(4,5)9-10/h7,10H,1,8-9H2,2-6H3/p+1

AuxInfo 1/1/N:1,9,10,11,12,13,2,4,5,6,3,7,8,14,15,16/E:(2,3,4,5)(8,9)(12,13)/F:m/E:m/rA:40nCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4s5;s4;s5;s7;s7;s8;s8;;s7s8s13;d3;s3s6;s1;s1;s2;s4;s4;s5;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:1.0798,-3.9871,0;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;1.4725,3.1448,0;2.5903,1.1954,0;-.6443,2.7752,0;0,2.0104,0;-.2043,-2.4537,0;1.1236,-1.3417,0;1.4008,-4.3704,0;.5873,-4.0734,0;1.9152,-2.9613,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-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;.3221,2.3928,0;

Duplicates ChEBI189275_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189275_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189275_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189275_p7.sdf

Formula	C₁₃H₂₄NO₂
MW	226.34
InChIKey	WPARMABOLAOINO-NBFRSGNXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	2.5191
PSA	30.74
MR	71.1517
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.8872
PM7_Total_Energy_ev	-2691.6852
PM7_Electronic_Energy_ev	-19691.97114
PM7_Dipole_Debye	8.65633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.498
PM7_LUMO_Energy_ev	-3.589
PM7_COSMO_Area_square_ang	267.89
PM7_COSMO_Volue_cubic_ang	312.37
PM7_Electron_Affinity_ev	3.589
PM7_Ionization_Energy_ev	13.498
PM7_Energy_Gap_ev	9.909
PM7_Global_Hardness_ev	4.9545
PM7_Global_Softness_ev	0.20183671409829448
PM7_Chemical_Potential_ev	-8.5435
PM7_Electronigativity_ev	8.5435
PM7_Back_Donation_Energy_ev	-1.238625
PM7_Electrophilicity_ev	7.366171384599859
OPENEYE_Name	(1,2,2,6,6-pentamethylpiperidin-1-ium-4-yl) prop-2-enoate
SMILES	C=CC(=O)OC1CC([NH+](C(C1)(C)C)C)(C)C
Canonical_SMILES	C=CC(=O)O[C@@H]1CC(C)(C)[N@H+](C(C1)(C)C)C
InChI	1/C13H23NO2/c1-7-11(15)16-10-8-12(2,3)14(6)13(4,5)9-10/h7,10H,1,8-9H2,2-6H3/p+1/fC13H24NO2/h14H/q+1
InChI_3D	1S/C13H23NO2/c1-7-11(15)16-10-8-12(2,3)14(6)13(4,5)9-10/h7,10H,1,8-9H2,2-6H3/p+1
AuxInfo	1/1/N:1,9,10,11,12,13,2,4,5,6,3,7,8,14,15,16/E:(2,3,4,5)(8,9)(12,13)/F:m/E:m/rA:40nCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4s5;s4;s5;s7;s7;s8;s8;;s7s8s13;d3;s3s6;s1;s1;s2;s4;s4;s5;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:1.0798,-3.9871,0;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;1.4725,3.1448,0;2.5903,1.1954,0;-.6443,2.7752,0;0,2.0104,0;-.2043,-2.4537,0;1.1236,-1.3417,0;1.4008,-4.3704,0;.5873,-4.0734,0;1.9152,-2.9613,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-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;.3221,2.3928,0;
Duplicates	ChEBI189275_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189275_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189275_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189275_p7.sdf