CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110602_p0 (11461)

Formula C₁₁H₁₅NO₂

MW 193.25

InChIKey WTVAFIJPKJHBBC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

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 0.73

logP 1.8936

PSA 52.49

MR 59.2847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.92157

PM7_Total_Energy_ev -2330.40811

PM7_Electronic_Energy_ev -13954.67711

PM7_Dipole_Debye 0.98261

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -0.135

PM7_COSMO_Area_square_ang 223.3

PM7_COSMO_Volue_cubic_ang 238.71

PM7_Electron_Affinity_ev 0.135

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 8.667

PM7_Global_Hardness_ev 4.3335

PM7_Global_Softness_ev 0.23076035537094727

PM7_Chemical_Potential_ev -4.4685

PM7_Electronigativity_ev 4.4685

PM7_Back_Donation_Energy_ev -1.083375

PM7_Electrophilicity_ev 2.3038528037383177

OPENEYE_Name 4-(4-piperidyl)benzene-1,2-diol

SMILES c1cc(c(cc1C2CCNCC2)O)O

Canonical_SMILES Oc1ccc(cc1O)C1CCNCC1

InChI 1/C11H15NO2/c13-10-2-1-9(7-11(10)14)8-3-5-12-6-4-8/h1-2,7-8,12-14H,3-6H2

InChI_3D 1S/C11H15NO2/c13-10-2-1-9(7-11(10)14)8-3-5-12-6-4-8/h1-2,7-8,12-14H,3-6H2

AuxInfo 1/0/N:1,2,7,8,9,10,3,11,4,5,6,12,13,14/E:(3,4)(5,6)/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;s4s7s8;s9s10;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;/rC:2.1088,-1.1704,0;2.7542,-1.9343,0;.7802,-2.2864,0;1.1236,-1.3417,0;2.4109,-2.879,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.0563,-3.6429,0;1.0806,-3.9997,0;2.2796,-.7005,0;3.2465,-1.8465,0;.2876,-2.372,0;-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;-.321,-.3833,0;0,2.5104,0;3.5484,-3.5543,0;1.4022,-4.3826,0;

Duplicates CHEMBL110602_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110602_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110602_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110602_p0.sdf

Formula	C₁₁H₁₅NO₂
MW	193.25
InChIKey	WTVAFIJPKJHBBC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
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	0.73
logP	1.8936
PSA	52.49
MR	59.2847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.92157
PM7_Total_Energy_ev	-2330.40811
PM7_Electronic_Energy_ev	-13954.67711
PM7_Dipole_Debye	0.98261
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-0.135
PM7_COSMO_Area_square_ang	223.3
PM7_COSMO_Volue_cubic_ang	238.71
PM7_Electron_Affinity_ev	0.135
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	8.667
PM7_Global_Hardness_ev	4.3335
PM7_Global_Softness_ev	0.23076035537094727
PM7_Chemical_Potential_ev	-4.4685
PM7_Electronigativity_ev	4.4685
PM7_Back_Donation_Energy_ev	-1.083375
PM7_Electrophilicity_ev	2.3038528037383177
OPENEYE_Name	4-(4-piperidyl)benzene-1,2-diol
SMILES	c1cc(c(cc1C2CCNCC2)O)O
Canonical_SMILES	Oc1ccc(cc1O)C1CCNCC1
InChI	1/C11H15NO2/c13-10-2-1-9(7-11(10)14)8-3-5-12-6-4-8/h1-2,7-8,12-14H,3-6H2
InChI_3D	1S/C11H15NO2/c13-10-2-1-9(7-11(10)14)8-3-5-12-6-4-8/h1-2,7-8,12-14H,3-6H2
AuxInfo	1/0/N:1,2,7,8,9,10,3,11,4,5,6,12,13,14/E:(3,4)(5,6)/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;s4s7s8;s9s10;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;/rC:2.1088,-1.1704,0;2.7542,-1.9343,0;.7802,-2.2864,0;1.1236,-1.3417,0;2.4109,-2.879,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.0563,-3.6429,0;1.0806,-3.9997,0;2.2796,-.7005,0;3.2465,-1.8465,0;.2876,-2.372,0;-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;-.321,-.3833,0;0,2.5104,0;3.5484,-3.5543,0;1.4022,-4.3826,0;
Duplicates	CHEMBL110602_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110602_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110602_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110602_p0.sdf