CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190330_p7 (2532536)

Formula C₁₃H₂₀NO₂

MW 222.31

InChIKey IOGLVKPXYMONBP-QEPAAVTONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.5388

PSA 33.9

MR 69.6177

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.24353

PM7_Total_Energy_ev -2637.3297

PM7_Electronic_Energy_ev -17902.53746

PM7_Dipole_Debye 6.1515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.921

PM7_LUMO_Energy_ev -3.734

PM7_COSMO_Area_square_ang 259.06

PM7_COSMO_Volue_cubic_ang 287.03

PM7_Electron_Affinity_ev 3.734

PM7_Ionization_Energy_ev 11.921

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -7.8275

PM7_Electronigativity_ev 7.8275

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 7.483786032734823

OPENEYE_Name 4-methoxy-2-(piperidin-1-ium-1-ylmethyl)phenol

SMILES c1cc(c(cc1OC)C[NH+]2CCCCC2)O

Canonical_SMILES COc1ccc(c(c1)C[NH+]1CCCCC1)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/p+1/fC13H20NO2/h14H/q+1

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/p+1

AuxInfo 1/1/N:12,7,8,9,1,2,10,11,3,13,4,5,6,14,15,16/E:(3,4)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/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;s14;/rC:-3.0705,5.6413,0;-2.0815,5.8207,0;-2.7609,3.9341,0;-1.7718,4.1135,0;-3.4052,4.6989,0;-1.4271,5.0577,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.7266,3.579,0;-1.1275,3.3488,0;0,2.0104,0;-.4432,5.2362,0;-4.3892,4.5204,0;-3.3944,6.0222,0;-1.9142,6.2919,0;-2.9302,3.4637,0;.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;-4.2559,3.4103,0;-4.8952,3.1084,0;-5.1972,3.7477,0;-.7451,3.6709,0;-1.5099,3.0266,0;-.2745,5.7069,0;.3221,2.3928,0;

Duplicates CHEMBL5190330_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190330_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190330_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190330_p7.sdf

Formula	C₁₃H₂₀NO₂
MW	222.31
InChIKey	IOGLVKPXYMONBP-QEPAAVTONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.5388
PSA	33.9
MR	69.6177
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.24353
PM7_Total_Energy_ev	-2637.3297
PM7_Electronic_Energy_ev	-17902.53746
PM7_Dipole_Debye	6.1515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.921
PM7_LUMO_Energy_ev	-3.734
PM7_COSMO_Area_square_ang	259.06
PM7_COSMO_Volue_cubic_ang	287.03
PM7_Electron_Affinity_ev	3.734
PM7_Ionization_Energy_ev	11.921
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-7.8275
PM7_Electronigativity_ev	7.8275
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	7.483786032734823
OPENEYE_Name	4-methoxy-2-(piperidin-1-ium-1-ylmethyl)phenol
SMILES	c1cc(c(cc1OC)C[NH+]2CCCCC2)O
Canonical_SMILES	COc1ccc(c(c1)C[NH+]1CCCCC1)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/p+1/fC13H20NO2/h14H/q+1
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/p+1
AuxInfo	1/1/N:12,7,8,9,1,2,10,11,3,13,4,5,6,14,15,16/E:(3,4)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/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;s14;/rC:-3.0705,5.6413,0;-2.0815,5.8207,0;-2.7609,3.9341,0;-1.7718,4.1135,0;-3.4052,4.6989,0;-1.4271,5.0577,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.7266,3.579,0;-1.1275,3.3488,0;0,2.0104,0;-.4432,5.2362,0;-4.3892,4.5204,0;-3.3944,6.0222,0;-1.9142,6.2919,0;-2.9302,3.4637,0;.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;-4.2559,3.4103,0;-4.8952,3.1084,0;-5.1972,3.7477,0;-.7451,3.6709,0;-1.5099,3.0266,0;-.2745,5.7069,0;.3221,2.3928,0;
Duplicates	CHEMBL5190330_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190330_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190330_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190330_p7.sdf