CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108967_p7 (9599)

Formula C₁₂H₁₆NO

MW 190.26

InChIKey GIGCUVKCMPXMAZ-VLEBZYONNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.2632

PSA 24.67

MR 63.4437

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.52405

PM7_Total_Energy_ev -2164.54413

PM7_Electronic_Energy_ev -13302.77235

PM7_Dipole_Debye 14.01792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.84

PM7_LUMO_Energy_ev -3.948

PM7_COSMO_Area_square_ang 233.99

PM7_COSMO_Volue_cubic_ang 248.27

PM7_Electron_Affinity_ev 3.948

PM7_Ionization_Energy_ev 11.84

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -7.894

PM7_Electronigativity_ev 7.894

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 7.896000506842372

OPENEYE_Name 4-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl]phenol

SMILES c1cc(ccc1C2=CC[NH+](CC2)C)O

Canonical_SMILES C[N@@H+]1CCC(=CC1)c1ccc(cc1)O

InChI 1/C12H15NO/c1-13-8-6-11(7-9-13)10-2-4-12(14)5-3-10/h2-6,14H,7-9H2,1H3/p+1/fC12H16NO/h13H/q+1

InChI_3D 1S/C12H15NO/c1-13-8-6-11(7-9-13)10-2-4-12(14)5-3-10/h2-6,14H,7-9H2,1H3/p+1

AuxInfo 1/1/N:12,1,2,3,4,7,10,9,11,5,8,6,13,14/E:(2,3)(4,5)/F:m/E:m/rA:30cCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s7;s8;s10;;s9s11s12;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.433,-4.2604,0;.3221,2.3928,0;

Duplicates CHEMBL108967_p7;CHEMBL537234_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108967_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108967_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108967_p7.sdf

Formula	C₁₂H₁₆NO
MW	190.26
InChIKey	GIGCUVKCMPXMAZ-VLEBZYONNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.2632
PSA	24.67
MR	63.4437
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.52405
PM7_Total_Energy_ev	-2164.54413
PM7_Electronic_Energy_ev	-13302.77235
PM7_Dipole_Debye	14.01792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.84
PM7_LUMO_Energy_ev	-3.948
PM7_COSMO_Area_square_ang	233.99
PM7_COSMO_Volue_cubic_ang	248.27
PM7_Electron_Affinity_ev	3.948
PM7_Ionization_Energy_ev	11.84
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-7.894
PM7_Electronigativity_ev	7.894
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	7.896000506842372
OPENEYE_Name	4-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl]phenol
SMILES	c1cc(ccc1C2=CC[NH+](CC2)C)O
Canonical_SMILES	C[N@@H+]1CCC(=CC1)c1ccc(cc1)O
InChI	1/C12H15NO/c1-13-8-6-11(7-9-13)10-2-4-12(14)5-3-10/h2-6,14H,7-9H2,1H3/p+1/fC12H16NO/h13H/q+1
InChI_3D	1S/C12H15NO/c1-13-8-6-11(7-9-13)10-2-4-12(14)5-3-10/h2-6,14H,7-9H2,1H3/p+1
AuxInfo	1/1/N:12,1,2,3,4,7,10,9,11,5,8,6,13,14/E:(2,3)(4,5)/F:m/E:m/rA:30cCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s7;s8;s10;;s9s11s12;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.433,-4.2604,0;.3221,2.3928,0;
Duplicates	CHEMBL108967_p7;CHEMBL537234_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108967_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108967_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108967_p7.sdf