CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110602_p7 (11462)

Formula C₁₁H₁₆NO₂

MW 194.25

InChIKey WTVAFIJPKJHBBC-GRYRNAJRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 2.1078

PSA 57.07

MR 60.2474

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.51298

PM7_Total_Energy_ev -2337.29384

PM7_Electronic_Energy_ev -14236.69528

PM7_Dipole_Debye 17.4753

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.376

PM7_LUMO_Energy_ev -3.869

PM7_COSMO_Area_square_ang 225.91

PM7_COSMO_Volue_cubic_ang 241.57

PM7_Electron_Affinity_ev 3.869

PM7_Ionization_Energy_ev 11.376

PM7_Energy_Gap_ev 7.507

PM7_Global_Hardness_ev 3.7535

PM7_Global_Softness_ev 0.2664180098574664

PM7_Chemical_Potential_ev -7.6225

PM7_Electronigativity_ev 7.6225

PM7_Back_Donation_Energy_ev -0.938375

PM7_Electrophilicity_ev 7.739777041428001

OPENEYE_Name 4-piperidin-1-ium-4-ylbenzene-1,2-diol

SMILES c1cc(c(cc1C2CC[NH2+]CC2)O)O

Canonical_SMILES Oc1ccc(cc1O)C1CC[NH2+]CC1

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/p+1/fC11H16NO2/h12H/q+1

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/p+1

AuxInfo 1/1/N:1,2,7,8,9,10,3,11,4,5,6,12,13,14/E:(3,4)(5,6)/F:m/E:m/rA:30nCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/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;s12;/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;-.3221,2.3928,0;3.5484,-3.5543,0;1.4022,-4.3826,0;.3221,2.3928,0;

Duplicates CHEMBL110602_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110602_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110602_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110602_p7.sdf

Formula	C₁₁H₁₆NO₂
MW	194.25
InChIKey	WTVAFIJPKJHBBC-GRYRNAJRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	2.1078
PSA	57.07
MR	60.2474
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.51298
PM7_Total_Energy_ev	-2337.29384
PM7_Electronic_Energy_ev	-14236.69528
PM7_Dipole_Debye	17.4753
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.376
PM7_LUMO_Energy_ev	-3.869
PM7_COSMO_Area_square_ang	225.91
PM7_COSMO_Volue_cubic_ang	241.57
PM7_Electron_Affinity_ev	3.869
PM7_Ionization_Energy_ev	11.376
PM7_Energy_Gap_ev	7.507
PM7_Global_Hardness_ev	3.7535
PM7_Global_Softness_ev	0.2664180098574664
PM7_Chemical_Potential_ev	-7.6225
PM7_Electronigativity_ev	7.6225
PM7_Back_Donation_Energy_ev	-0.938375
PM7_Electrophilicity_ev	7.739777041428001
OPENEYE_Name	4-piperidin-1-ium-4-ylbenzene-1,2-diol
SMILES	c1cc(c(cc1C2CC[NH2+]CC2)O)O
Canonical_SMILES	Oc1ccc(cc1O)C1CC[NH2+]CC1
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/p+1/fC11H16NO2/h12H/q+1
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/p+1
AuxInfo	1/1/N:1,2,7,8,9,10,3,11,4,5,6,12,13,14/E:(3,4)(5,6)/F:m/E:m/rA:30nCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/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;s12;/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;-.3221,2.3928,0;3.5484,-3.5543,0;1.4022,-4.3826,0;.3221,2.3928,0;
Duplicates	CHEMBL110602_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110602_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110602_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110602_p7.sdf