CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105897_p0 (6155)

Formula C₁₁H₁₃NO₂

MW 191.23

InChIKey AKKRSTJTLDPQNP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 1.8033

PSA 52.49

MR 59.6027

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.75332

PM7_Total_Energy_ev -2302.62797

PM7_Electronic_Energy_ev -13257.5652

PM7_Dipole_Debye 3.3374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -0.216

PM7_COSMO_Area_square_ang 222.36

PM7_COSMO_Volue_cubic_ang 232.06

PM7_Electron_Affinity_ev 0.216

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 8.459

PM7_Global_Hardness_ev 4.2295

PM7_Global_Softness_ev 0.23643456673365645

PM7_Chemical_Potential_ev -4.4455

PM7_Electronigativity_ev 4.4455

PM7_Back_Donation_Energy_ev -1.057375

PM7_Electrophilicity_ev 2.3362655455727626

OPENEYE_Name 4-(1,2,3,6-tetrahydropyridin-4-yl)benzene-1,2-diol

SMILES c1cc(c(cc1C2=CCNCC2)O)O

Canonical_SMILES Oc1ccc(cc1O)C1=CCNCC1

InChI 1/C11H13NO2/c13-10-2-1-9(7-11(10)14)8-3-5-12-6-4-8/h1-3,7,12-14H,4-6H2

InChI_3D 1S/C11H13NO2/c13-10-2-1-9(7-11(10)14)8-3-5-12-6-4-8/h1-3,7,12-14H,4-6H2

AuxInfo 1/0/N:1,2,7,10,9,11,3,8,4,5,6,12,13,14/rA:27nCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4d7;s7;s8;s10;s9s11;s5;s6;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;/rC:.8653,-1.5013,0;.8697,-2.5013,0;-.8698,-1.5039,0;0,-1,0;-.0001,-3.0052,0;-.8743,-2.509,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;.0043,-4.0051,0;-1.7396,-3.0103,0;1.298,-1.2506,0;1.3034,-2.75,0;-1.3024,-1.2532,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;0,2.5104,0;.4384,-4.2532,0;-1.7388,-3.5103,0;

Duplicates CHEMBL105897_p0;CHEMBL1717687_m1_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105897_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105897_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105897_p0.sdf

Formula	C₁₁H₁₃NO₂
MW	191.23
InChIKey	AKKRSTJTLDPQNP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	1.8033
PSA	52.49
MR	59.6027
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.75332
PM7_Total_Energy_ev	-2302.62797
PM7_Electronic_Energy_ev	-13257.5652
PM7_Dipole_Debye	3.3374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-0.216
PM7_COSMO_Area_square_ang	222.36
PM7_COSMO_Volue_cubic_ang	232.06
PM7_Electron_Affinity_ev	0.216
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	8.459
PM7_Global_Hardness_ev	4.2295
PM7_Global_Softness_ev	0.23643456673365645
PM7_Chemical_Potential_ev	-4.4455
PM7_Electronigativity_ev	4.4455
PM7_Back_Donation_Energy_ev	-1.057375
PM7_Electrophilicity_ev	2.3362655455727626
OPENEYE_Name	4-(1,2,3,6-tetrahydropyridin-4-yl)benzene-1,2-diol
SMILES	c1cc(c(cc1C2=CCNCC2)O)O
Canonical_SMILES	Oc1ccc(cc1O)C1=CCNCC1
InChI	1/C11H13NO2/c13-10-2-1-9(7-11(10)14)8-3-5-12-6-4-8/h1-3,7,12-14H,4-6H2
InChI_3D	1S/C11H13NO2/c13-10-2-1-9(7-11(10)14)8-3-5-12-6-4-8/h1-3,7,12-14H,4-6H2
AuxInfo	1/0/N:1,2,7,10,9,11,3,8,4,5,6,12,13,14/rA:27nCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4d7;s7;s8;s10;s9s11;s5;s6;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;/rC:.8653,-1.5013,0;.8697,-2.5013,0;-.8698,-1.5039,0;0,-1,0;-.0001,-3.0052,0;-.8743,-2.509,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;.0043,-4.0051,0;-1.7396,-3.0103,0;1.298,-1.2506,0;1.3034,-2.75,0;-1.3024,-1.2532,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;0,2.5104,0;.4384,-4.2532,0;-1.7388,-3.5103,0;
Duplicates	CHEMBL105897_p0;CHEMBL1717687_m1_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105897_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105897_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105897_p0.sdf