CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108787_p0 (9414)

Formula C₁₁H₁₃NO

MW 175.23

InChIKey KNEGDCIGZXOTBG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 2.0977

PSA 32.26

MR 57.5797

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.68024

PM7_Total_Energy_ev -2007.48207

PM7_Electronic_Energy_ev -11484.31277

PM7_Dipole_Debye 1.48471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -0.015

PM7_COSMO_Area_square_ang 212.71

PM7_COSMO_Volue_cubic_ang 220.99

PM7_Electron_Affinity_ev 0.015

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 8.758

PM7_Global_Hardness_ev 4.379

PM7_Global_Softness_ev 0.2283626398721169

PM7_Chemical_Potential_ev -4.394

PM7_Electronigativity_ev 4.394

PM7_Back_Donation_Energy_ev -1.09475

PM7_Electrophilicity_ev 2.2045256907969857

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

SMILES c1cc(ccc1C2=CCNCC2)O

Canonical_SMILES Oc1ccc(cc1)C1=CCNCC1

InChI 1/C11H13NO/c13-11-3-1-9(2-4-11)10-5-7-12-8-6-10/h1-5,12-13H,6-8H2

InChI_3D 1S/C11H13NO/c13-11-3-1-9(2-4-11)10-5-7-12-8-6-10/h1-5,12-13H,6-8H2

AuxInfo 1/0/N:1,2,3,4,7,10,9,11,5,8,6,12,13/E:(1,2)(3,4)/rA:26nCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s7;s8;s10;s9s11;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s13;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;0,-1,0;0,-3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-4.0104,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-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;.433,-4.2604,0;

Duplicates CHEMBL108787_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108787_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108787_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108787_p0.sdf

Formula	C₁₁H₁₃NO
MW	175.23
InChIKey	KNEGDCIGZXOTBG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	2.0977
PSA	32.26
MR	57.5797
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.68024
PM7_Total_Energy_ev	-2007.48207
PM7_Electronic_Energy_ev	-11484.31277
PM7_Dipole_Debye	1.48471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-0.015
PM7_COSMO_Area_square_ang	212.71
PM7_COSMO_Volue_cubic_ang	220.99
PM7_Electron_Affinity_ev	0.015
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	8.758
PM7_Global_Hardness_ev	4.379
PM7_Global_Softness_ev	0.2283626398721169
PM7_Chemical_Potential_ev	-4.394
PM7_Electronigativity_ev	4.394
PM7_Back_Donation_Energy_ev	-1.09475
PM7_Electrophilicity_ev	2.2045256907969857
OPENEYE_Name	4-(1,2,3,6-tetrahydropyridin-4-yl)phenol
SMILES	c1cc(ccc1C2=CCNCC2)O
Canonical_SMILES	Oc1ccc(cc1)C1=CCNCC1
InChI	1/C11H13NO/c13-11-3-1-9(2-4-11)10-5-7-12-8-6-10/h1-5,12-13H,6-8H2
InChI_3D	1S/C11H13NO/c13-11-3-1-9(2-4-11)10-5-7-12-8-6-10/h1-5,12-13H,6-8H2
AuxInfo	1/0/N:1,2,3,4,7,10,9,11,5,8,6,12,13/E:(1,2)(3,4)/rA:26nCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s7;s8;s10;s9s11;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s13;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;0,-1,0;0,-3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-4.0104,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-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;.433,-4.2604,0;
Duplicates	CHEMBL108787_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108787_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108787_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108787_p0.sdf