CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184110 (98842)

Formula C₁₇H₂₃NO₃

MW 289.37

InChIKey APZYKUZPJCQGPP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.0785

PSA 38.77

MR 85.631

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.01146

PM7_Total_Energy_ev -3470.67821

PM7_Electronic_Energy_ev -24241.64588

PM7_Dipole_Debye 4.31623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev 0.017

PM7_COSMO_Area_square_ang 333.3

PM7_COSMO_Volue_cubic_ang 361.13

PM7_Electron_Affinity_ev -0.017

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 8.767

PM7_Global_Hardness_ev 4.3835

PM7_Global_Softness_ev 0.22812820805292575

PM7_Chemical_Potential_ev -4.3665

PM7_Electronigativity_ev 4.3665

PM7_Back_Donation_Energy_ev -1.095875

PM7_Electrophilicity_ev 2.1747829645260635

OPENEYE_Name 5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)pentan-1-one

SMILES c1cc2c(cc1CCCCC(=O)N3CCCCC3)OCO2

Canonical_SMILES O=C(N1CCCCC1)CCCCc1ccc2c(c1)OCO2

InChI 1/C17H23NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h8-9,12H,1-7,10-11,13H2

InChI_3D 1S/C17H23NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h8-9,12H,1-7,10-11,13H2

AuxInfo 1/0/N:8,16,17,9,10,14,15,1,2,11,12,3,13,4,5,6,7,18,19,20,21/E:(4,5)(10,11)/rA:44nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s8;s9;s10;;s4;s7;s14;s15s16;s7s11s12;d7;s5s13;s6s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:4.3315,6.5162,0;5.2002,7.0229,0;5.1974,5.0113,0;4.3301,5.5104,0;6.0675,6.5138,0;6.0661,5.5067,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.6166,6.008,0;3.4641,5.0104,0;.866,3.5104,0;2.5981,4.5104,0;1.7321,4.0104,0;0,2.0104,0;-.866,3.5104,0;7.0258,6.8234,0;7.0235,5.194,0;3.8981,6.7655,0;5.2009,7.5229,0;5.1964,4.5113,0;.321,-.3833,0;-.321,-.3833,0;-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;7.9886,6.3421,0;7.9877,5.6729,0;3.7141,4.5774,0;3.2141,5.4434,0;.616,3.9434,0;1.116,3.0774,0;2.8481,4.0774,0;2.3481,4.9434,0;1.4821,4.4434,0;1.9821,3.5774,0;

Duplicates ChEBI184110

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184110.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184110.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184110.sdf

Formula	C₁₇H₂₃NO₃
MW	289.37
InChIKey	APZYKUZPJCQGPP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.0785
PSA	38.77
MR	85.631
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.01146
PM7_Total_Energy_ev	-3470.67821
PM7_Electronic_Energy_ev	-24241.64588
PM7_Dipole_Debye	4.31623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	0.017
PM7_COSMO_Area_square_ang	333.3
PM7_COSMO_Volue_cubic_ang	361.13
PM7_Electron_Affinity_ev	-0.017
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	8.767
PM7_Global_Hardness_ev	4.3835
PM7_Global_Softness_ev	0.22812820805292575
PM7_Chemical_Potential_ev	-4.3665
PM7_Electronigativity_ev	4.3665
PM7_Back_Donation_Energy_ev	-1.095875
PM7_Electrophilicity_ev	2.1747829645260635
OPENEYE_Name	5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)pentan-1-one
SMILES	c1cc2c(cc1CCCCC(=O)N3CCCCC3)OCO2
Canonical_SMILES	O=C(N1CCCCC1)CCCCc1ccc2c(c1)OCO2
InChI	1/C17H23NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h8-9,12H,1-7,10-11,13H2
InChI_3D	1S/C17H23NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h8-9,12H,1-7,10-11,13H2
AuxInfo	1/0/N:8,16,17,9,10,14,15,1,2,11,12,3,13,4,5,6,7,18,19,20,21/E:(4,5)(10,11)/rA:44nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s8;s9;s10;;s4;s7;s14;s15s16;s7s11s12;d7;s5s13;s6s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:4.3315,6.5162,0;5.2002,7.0229,0;5.1974,5.0113,0;4.3301,5.5104,0;6.0675,6.5138,0;6.0661,5.5067,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.6166,6.008,0;3.4641,5.0104,0;.866,3.5104,0;2.5981,4.5104,0;1.7321,4.0104,0;0,2.0104,0;-.866,3.5104,0;7.0258,6.8234,0;7.0235,5.194,0;3.8981,6.7655,0;5.2009,7.5229,0;5.1964,4.5113,0;.321,-.3833,0;-.321,-.3833,0;-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;7.9886,6.3421,0;7.9877,5.6729,0;3.7141,4.5774,0;3.2141,5.4434,0;.616,3.9434,0;1.116,3.0774,0;2.8481,4.0774,0;2.3481,4.9434,0;1.4821,4.4434,0;1.9821,3.5774,0;
Duplicates	ChEBI184110
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184110.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184110.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184110.sdf