CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190330_p0 (2532535)

Formula C₁₃H₁₉NO₂

MW 221.3

InChIKey IOGLVKPXYMONBP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

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 2.01

logP 2.3246

PSA 32.7

MR 68.655

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.95454

PM7_Total_Energy_ev -2629.51551

PM7_Electronic_Energy_ev -17476.749

PM7_Dipole_Debye 2.05434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.4

PM7_LUMO_Energy_ev -0.011

PM7_COSMO_Area_square_ang 261.49

PM7_COSMO_Volue_cubic_ang 287.28

PM7_Electron_Affinity_ev 0.011

PM7_Ionization_Energy_ev 8.4

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -4.2055

PM7_Electronigativity_ev 4.2055

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 2.108264423650018

OPENEYE_Name 4-methoxy-2-(1-piperidylmethyl)phenol

SMILES c1cc(c(cc1OC)CN2CCCCC2)O

Canonical_SMILES COc1ccc(c(c1)CN1CCCCC1)O

InChI 1/C13H19NO2/c1-16-12-5-6-13(15)11(9-12)10-14-7-3-2-4-8-14/h5-6,9,15H,2-4,7-8,10H2,1H3

InChI_3D 1S/C13H19NO2/c1-16-12-5-6-13(15)11(9-12)10-14-7-3-2-4-8-14/h5-6,9,15H,2-4,7-8,10H2,1H3

AuxInfo 1/0/N:12,7,8,9,1,2,10,11,3,13,4,5,6,14,15,16/E:(3,4)(7,8)/rA:35nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s7;s8;s9;;s4;s10s11s13;s6;s5s12;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s15;/rC:-.0089,6.0155,0;.8631,5.5155,0;-.872,4.5104,0;0,4.0104,0;-.8721,5.5105,0;.872,4.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6041,5.5053,0;0,3.0104,0;0,2.0104,0;1.7395,4.013,0;-1.7396,6.0079,0;-.0111,6.5155,0;1.2946,5.7681,0;-1.3046,4.2598,0;.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;-2.3528,5.0731,0;-2.8554,5.9376,0;-3.0364,5.2541,0;.5,3.0104,0;-.5,3.0104,0;2.1717,4.2642,0;

Duplicates CHEMBL5190330_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190330_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190330_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190330_p0.sdf

Formula	C₁₃H₁₉NO₂
MW	221.3
InChIKey	IOGLVKPXYMONBP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
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	2.01
logP	2.3246
PSA	32.7
MR	68.655
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.95454
PM7_Total_Energy_ev	-2629.51551
PM7_Electronic_Energy_ev	-17476.749
PM7_Dipole_Debye	2.05434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.4
PM7_LUMO_Energy_ev	-0.011
PM7_COSMO_Area_square_ang	261.49
PM7_COSMO_Volue_cubic_ang	287.28
PM7_Electron_Affinity_ev	0.011
PM7_Ionization_Energy_ev	8.4
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-4.2055
PM7_Electronigativity_ev	4.2055
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	2.108264423650018
OPENEYE_Name	4-methoxy-2-(1-piperidylmethyl)phenol
SMILES	c1cc(c(cc1OC)CN2CCCCC2)O
Canonical_SMILES	COc1ccc(c(c1)CN1CCCCC1)O
InChI	1/C13H19NO2/c1-16-12-5-6-13(15)11(9-12)10-14-7-3-2-4-8-14/h5-6,9,15H,2-4,7-8,10H2,1H3
InChI_3D	1S/C13H19NO2/c1-16-12-5-6-13(15)11(9-12)10-14-7-3-2-4-8-14/h5-6,9,15H,2-4,7-8,10H2,1H3
AuxInfo	1/0/N:12,7,8,9,1,2,10,11,3,13,4,5,6,14,15,16/E:(3,4)(7,8)/rA:35nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s7;s8;s9;;s4;s10s11s13;s6;s5s12;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s15;/rC:-.0089,6.0155,0;.8631,5.5155,0;-.872,4.5104,0;0,4.0104,0;-.8721,5.5105,0;.872,4.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6041,5.5053,0;0,3.0104,0;0,2.0104,0;1.7395,4.013,0;-1.7396,6.0079,0;-.0111,6.5155,0;1.2946,5.7681,0;-1.3046,4.2598,0;.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;-2.3528,5.0731,0;-2.8554,5.9376,0;-3.0364,5.2541,0;.5,3.0104,0;-.5,3.0104,0;2.1717,4.2642,0;
Duplicates	CHEMBL5190330_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190330_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190330_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190330_p0.sdf