CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183778 (98564)

Formula C₁₆H₂₂N₂O₃

MW 290.36

InChIKey QUJLINJPEZEKRH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.8971

PSA 72.63

MR 86.1959

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.2004

PM7_Total_Energy_ev -3520.99208

PM7_Electronic_Energy_ev -25736.33042

PM7_Dipole_Debye 4.30332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.132

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 323.48

PM7_COSMO_Volue_cubic_ang 361.66

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 8.132

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev -4.2515

PM7_Electronigativity_ev 4.2515

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 2.3289849568354595

OPENEYE_Name ethyl 1-(4-acetyl-2-amino-phenyl)piperidine-4-carboxylate

SMILES c1cc(c(cc1C(=O)C)N)N2CCC(CC2)C(=O)OCC

Canonical_SMILES CCOC(=O)C1CCN(CC1)c1ccc(cc1N)C(=O)C

InChI 1/C16H22N2O3/c1-3-21-16(20)12-6-8-18(9-7-12)15-5-4-13(11(2)19)10-14(15)17/h4-5,10,12H,3,6-9,17H2,1-2H3

InChI_3D 1S/C16H22N2O3/c1-3-21-16(20)12-6-8-18(9-7-12)15-5-4-13(11(2)19)10-14(15)17/h4-5,10,12H,3,6-9,17H2,1-2H3

AuxInfo 1/0/N:15,14,16,1,2,9,10,11,12,3,7,13,4,6,5,8,18,17,19,20,21/E:(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s9;s10;s8s9s10;s7;;s15;s5s11s12;s6;d7;d8;s8s16;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;/rC:-.8721,5.2605,0;-.872,4.2604,0;.8631,5.2655,0;-.0089,5.7655,0;0,3.7604,0;.872,4.2604,0;-.0133,6.7655,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8505,7.2693,0;2.0647,-3.8144,0;1.4227,-3.0477,0;0,2.0104,0;1.7395,3.763,0;-.8816,7.2617,0;2.1086,-1.169,0;.7807,-2.281,0;-1.3058,5.5092,0;-1.3046,4.0098,0;1.2946,5.5181,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5986,7.7012,0;1.1024,6.8374,0;1.2824,7.5212,0;2.4481,-3.4933,0;1.6814,-4.1354,0;2.3858,-4.1977,0;1.0394,-3.3687,0;1.806,-2.7267,0;1.7409,3.263,0;2.1717,4.0142,0;

Duplicates ChEBI183778

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183778.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183778.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183778.sdf

Formula	C₁₆H₂₂N₂O₃
MW	290.36
InChIKey	QUJLINJPEZEKRH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.8971
PSA	72.63
MR	86.1959
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.2004
PM7_Total_Energy_ev	-3520.99208
PM7_Electronic_Energy_ev	-25736.33042
PM7_Dipole_Debye	4.30332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.132
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	323.48
PM7_COSMO_Volue_cubic_ang	361.66
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	8.132
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	-4.2515
PM7_Electronigativity_ev	4.2515
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	2.3289849568354595
OPENEYE_Name	ethyl 1-(4-acetyl-2-amino-phenyl)piperidine-4-carboxylate
SMILES	c1cc(c(cc1C(=O)C)N)N2CCC(CC2)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1CCN(CC1)c1ccc(cc1N)C(=O)C
InChI	1/C16H22N2O3/c1-3-21-16(20)12-6-8-18(9-7-12)15-5-4-13(11(2)19)10-14(15)17/h4-5,10,12H,3,6-9,17H2,1-2H3
InChI_3D	1S/C16H22N2O3/c1-3-21-16(20)12-6-8-18(9-7-12)15-5-4-13(11(2)19)10-14(15)17/h4-5,10,12H,3,6-9,17H2,1-2H3
AuxInfo	1/0/N:15,14,16,1,2,9,10,11,12,3,7,13,4,6,5,8,18,17,19,20,21/E:(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s9;s10;s8s9s10;s7;;s15;s5s11s12;s6;d7;d8;s8s16;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;/rC:-.8721,5.2605,0;-.872,4.2604,0;.8631,5.2655,0;-.0089,5.7655,0;0,3.7604,0;.872,4.2604,0;-.0133,6.7655,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8505,7.2693,0;2.0647,-3.8144,0;1.4227,-3.0477,0;0,2.0104,0;1.7395,3.763,0;-.8816,7.2617,0;2.1086,-1.169,0;.7807,-2.281,0;-1.3058,5.5092,0;-1.3046,4.0098,0;1.2946,5.5181,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5986,7.7012,0;1.1024,6.8374,0;1.2824,7.5212,0;2.4481,-3.4933,0;1.6814,-4.1354,0;2.3858,-4.1977,0;1.0394,-3.3687,0;1.806,-2.7267,0;1.7409,3.263,0;2.1717,4.0142,0;
Duplicates	ChEBI183778
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183778.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183778.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183778.sdf