CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2901_p0 (898)

Formula C₁₉H₂₆N₂O

MW 298.43

InChIKey XIZYLQMCWHMQNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 3.3472

PSA 32.34

MR 98.9097

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.14184

PM7_Total_Energy_ev -3352.45807

PM7_Electronic_Energy_ev -27208.44782

PM7_Dipole_Debye 5.09252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.122

PM7_COSMO_Area_square_ang 332.42

PM7_COSMO_Volue_cubic_ang 395.01

PM7_Electron_Affinity_ev 0.122

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 8.764

PM7_Global_Hardness_ev 4.382

PM7_Global_Softness_ev 0.22820629849383842

PM7_Chemical_Potential_ev -4.504

PM7_Electronigativity_ev 4.504

PM7_Back_Donation_Energy_ev -1.0955

PM7_Electrophilicity_ev 2.314698311273391

OPENEYE_Name (~{Z})-3-phenyl-1-[(3~{R})-3-[(2~{S})-2-piperidyl]-1-piperidyl]prop-2-en-1-one

SMILES c1ccc(cc1)C=CC(=O)N2CCCC(C2)C3CCCCN3

Canonical_SMILES O=C(N1CCC[C@H](C1)[C@@H]1CCCCN1)/C=Cc1ccccc1

InChI 1/C19H26N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,17-18,20H,4-6,9-10,13-15H2

InChI_3D 1S/C19H26N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,17-18,20H,4-6,9-10,13-15H2/b12-11-/t17-,18+/m1/s1

AuxInfo 1/0/N:1,2,3,10,11,12,4,5,13,14,7,8,15,16,17,6,18,19,9,20,21,22/E:(2,3)(7,8)/rA:48cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;;s12;s10;s11;s12;;s13s17;s14s18;s15s19;s9s16s17;d9;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:4.9336,-1.8811,0;4.0676,-1.381,0;5.8026,-1.3861,0;4.0706,-.3758,0;5.8056,-.3809,0;4.9396,.1293,0;4.9425,1.1293,0;4.078,1.6319,0;4.081,2.6319,0;;-.8675,.4975,0;2.3445,4.6448,0;1.4784,4.1448,0;.8675,.4975,0;-.8675,1.5027,0;3.2135,4.1396,0;2.3415,2.6396,0;1.4725,3.1448,0;.8675,1.5027,0;0,2.0104,0;3.2164,3.1344,0;4.9485,3.1293,0;4.9321,-2.3811,0;3.6342,-1.6303,0;6.2345,-1.6381,0;3.6376,-.1258,0;6.2401,-.1335,0;5.3763,1.378,0;3.6443,1.3832,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;2.0235,5.0281,0;2.6666,5.0271,0;.9856,4.0599,0;1.3083,4.615,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;3.385,4.6093,0;3.706,4.0532,0;2.6603,2.2544,0;2.0183,2.2582,0;.9805,3.234,0;1.3597,1.4149,0;0,2.5104,0;

Duplicates ChEBI2901_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2901_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2901_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2901_p0.sdf

Formula	C₁₉H₂₆N₂O
MW	298.43
InChIKey	XIZYLQMCWHMQNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	3.3472
PSA	32.34
MR	98.9097
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.14184
PM7_Total_Energy_ev	-3352.45807
PM7_Electronic_Energy_ev	-27208.44782
PM7_Dipole_Debye	5.09252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.122
PM7_COSMO_Area_square_ang	332.42
PM7_COSMO_Volue_cubic_ang	395.01
PM7_Electron_Affinity_ev	0.122
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	8.764
PM7_Global_Hardness_ev	4.382
PM7_Global_Softness_ev	0.22820629849383842
PM7_Chemical_Potential_ev	-4.504
PM7_Electronigativity_ev	4.504
PM7_Back_Donation_Energy_ev	-1.0955
PM7_Electrophilicity_ev	2.314698311273391
OPENEYE_Name	(~{Z})-3-phenyl-1-[(3~{R})-3-[(2~{S})-2-piperidyl]-1-piperidyl]prop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)N2CCCC(C2)C3CCCCN3
Canonical_SMILES	O=C(N1CCC[C@H](C1)[C@@H]1CCCCN1)/C=Cc1ccccc1
InChI	1/C19H26N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,17-18,20H,4-6,9-10,13-15H2
InChI_3D	1S/C19H26N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,17-18,20H,4-6,9-10,13-15H2/b12-11-/t17-,18+/m1/s1
AuxInfo	1/0/N:1,2,3,10,11,12,4,5,13,14,7,8,15,16,17,6,18,19,9,20,21,22/E:(2,3)(7,8)/rA:48cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;;s12;s10;s11;s12;;s13s17;s14s18;s15s19;s9s16s17;d9;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:4.9336,-1.8811,0;4.0676,-1.381,0;5.8026,-1.3861,0;4.0706,-.3758,0;5.8056,-.3809,0;4.9396,.1293,0;4.9425,1.1293,0;4.078,1.6319,0;4.081,2.6319,0;;-.8675,.4975,0;2.3445,4.6448,0;1.4784,4.1448,0;.8675,.4975,0;-.8675,1.5027,0;3.2135,4.1396,0;2.3415,2.6396,0;1.4725,3.1448,0;.8675,1.5027,0;0,2.0104,0;3.2164,3.1344,0;4.9485,3.1293,0;4.9321,-2.3811,0;3.6342,-1.6303,0;6.2345,-1.6381,0;3.6376,-.1258,0;6.2401,-.1335,0;5.3763,1.378,0;3.6443,1.3832,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;2.0235,5.0281,0;2.6666,5.0271,0;.9856,4.0599,0;1.3083,4.615,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;3.385,4.6093,0;3.706,4.0532,0;2.6603,2.2544,0;2.0183,2.2582,0;.9805,3.234,0;1.3597,1.4149,0;0,2.5104,0;
Duplicates	ChEBI2901_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2901_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2901_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2901_p0.sdf