CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103469 (3571)

Formula C₁₃H₁₅NO₃

MW 233.27

InChIKey BXBNADAPIHHXJQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

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 2.11

logP 1.9793

PSA 38.77

MR 66.6245

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.4955

PM7_Total_Energy_ev -2870.65826

PM7_Electronic_Energy_ev -18517.16143

PM7_Dipole_Debye 4.43667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -0.345

PM7_COSMO_Area_square_ang 250.93

PM7_COSMO_Volue_cubic_ang 274.66

PM7_Electron_Affinity_ev 0.345

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 8.664

PM7_Global_Hardness_ev 4.332

PM7_Global_Softness_ev 0.23084025854108955

PM7_Chemical_Potential_ev -4.677

PM7_Electronigativity_ev 4.677

PM7_Back_Donation_Energy_ev -1.083

PM7_Electrophilicity_ev 2.5247378808864265

OPENEYE_Name 1,3-benzodioxol-5-yl(1-piperidyl)methanone

SMILES c1cc2c(cc1C(=O)N3CCCCC3)OCO2

Canonical_SMILES O=C(c1ccc2c(c1)OCO2)N1CCCCC1

InChI 1/C13H15NO3/c15-13(14-6-2-1-3-7-14)10-4-5-11-12(8-10)17-9-16-11/h4-5,8H,1-3,6-7,9H2

InChI_3D 1S/C13H15NO3/c15-13(14-6-2-1-3-7-14)10-4-5-11-12(8-10)17-9-16-11/h4-5,8H,1-3,6-7,9H2

AuxInfo 1/0/N:8,9,10,1,2,11,12,3,13,4,5,6,7,14,15,16,17/E:(2,3)(6,7)/rA:32nCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s8;s9;s10;;s7s11s12;d7;s5s13;s6s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:1.517,4.8912,0;2.3857,5.3979,0;2.3828,3.3863,0;1.5155,3.8854,0;3.253,4.8888,0;3.2515,3.8817,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.802,4.383,0;0,2.0104,0;-.866,3.5104,0;4.2112,5.1984,0;4.2089,3.569,0;1.0836,5.1405,0;2.3864,5.8979,0;2.3819,2.8863,0;.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;5.1741,4.7171,0;5.1732,4.0479,0;

Duplicates CHEMBL103469

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103469.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103469.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103469.sdf

Formula	C₁₃H₁₅NO₃
MW	233.27
InChIKey	BXBNADAPIHHXJQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
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	2.11
logP	1.9793
PSA	38.77
MR	66.6245
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.4955
PM7_Total_Energy_ev	-2870.65826
PM7_Electronic_Energy_ev	-18517.16143
PM7_Dipole_Debye	4.43667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-0.345
PM7_COSMO_Area_square_ang	250.93
PM7_COSMO_Volue_cubic_ang	274.66
PM7_Electron_Affinity_ev	0.345
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	8.664
PM7_Global_Hardness_ev	4.332
PM7_Global_Softness_ev	0.23084025854108955
PM7_Chemical_Potential_ev	-4.677
PM7_Electronigativity_ev	4.677
PM7_Back_Donation_Energy_ev	-1.083
PM7_Electrophilicity_ev	2.5247378808864265
OPENEYE_Name	1,3-benzodioxol-5-yl(1-piperidyl)methanone
SMILES	c1cc2c(cc1C(=O)N3CCCCC3)OCO2
Canonical_SMILES	O=C(c1ccc2c(c1)OCO2)N1CCCCC1
InChI	1/C13H15NO3/c15-13(14-6-2-1-3-7-14)10-4-5-11-12(8-10)17-9-16-11/h4-5,8H,1-3,6-7,9H2
InChI_3D	1S/C13H15NO3/c15-13(14-6-2-1-3-7-14)10-4-5-11-12(8-10)17-9-16-11/h4-5,8H,1-3,6-7,9H2
AuxInfo	1/0/N:8,9,10,1,2,11,12,3,13,4,5,6,7,14,15,16,17/E:(2,3)(6,7)/rA:32nCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s8;s9;s10;;s7s11s12;d7;s5s13;s6s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:1.517,4.8912,0;2.3857,5.3979,0;2.3828,3.3863,0;1.5155,3.8854,0;3.253,4.8888,0;3.2515,3.8817,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.802,4.383,0;0,2.0104,0;-.866,3.5104,0;4.2112,5.1984,0;4.2089,3.569,0;1.0836,5.1405,0;2.3864,5.8979,0;2.3819,2.8863,0;.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;5.1741,4.7171,0;5.1732,4.0479,0;
Duplicates	CHEMBL103469
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103469.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103469.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103469.sdf