CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108496_p7 (9096)

Formula C₁₂H₁₆NO₂

MW 206.26

InChIKey WWAKCFYJVOQDNY-VTPRKLNTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 2.3205

PSA 46.07

MR 65.0344

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.03258

PM7_Total_Energy_ev -2459.26867

PM7_Electronic_Energy_ev -15246.10287

PM7_Dipole_Debye 17.59526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.213

PM7_LUMO_Energy_ev -3.858

PM7_COSMO_Area_square_ang 243.82

PM7_COSMO_Volue_cubic_ang 255.71

PM7_Electron_Affinity_ev 3.858

PM7_Ionization_Energy_ev 11.213

PM7_Energy_Gap_ev 7.355

PM7_Global_Hardness_ev 3.6775

PM7_Global_Softness_ev 0.27192386131883073

PM7_Chemical_Potential_ev -7.5355

PM7_Electronigativity_ev 7.5355

PM7_Back_Donation_Energy_ev -0.919375

PM7_Electrophilicity_ev 7.720429673691366

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

SMILES c1cc(c(cc1C2=CC[NH2+]CC2)OC)O

Canonical_SMILES COc1cc(ccc1O)C1=CC[NH2+]CC1

InChI 1/C12H15NO2/c1-15-12-8-10(2-3-11(12)14)9-4-6-13-7-5-9/h2-4,8,13-14H,5-7H2,1H3/p+1/fC12H16NO2/h13H/q+1

InChI_3D 1S/C12H15NO2/c1-15-12-8-10(2-3-11(12)14)9-4-6-13-7-5-9/h2-4,8,13-14H,5-7H2,1H3/p+1

AuxInfo 1/1/N:12,1,2,7,10,9,11,3,8,4,5,6,13,14,15/F:m/rA:31nCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4d7;s7;s8;s10;;s9s11;s5;s6s12;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s13;/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;1.7381,-4.0103,0;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;2.2381,-4.011,0;1.2381,-4.0095,0;1.7374,-4.5103,0;-.3221,2.3928,0;-.4384,-4.2532,0;.3221,2.3928,0;

Duplicates CHEMBL108496_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108496_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108496_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108496_p7.sdf

Formula	C₁₂H₁₆NO₂
MW	206.26
InChIKey	WWAKCFYJVOQDNY-VTPRKLNTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	2.3205
PSA	46.07
MR	65.0344
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.03258
PM7_Total_Energy_ev	-2459.26867
PM7_Electronic_Energy_ev	-15246.10287
PM7_Dipole_Debye	17.59526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.213
PM7_LUMO_Energy_ev	-3.858
PM7_COSMO_Area_square_ang	243.82
PM7_COSMO_Volue_cubic_ang	255.71
PM7_Electron_Affinity_ev	3.858
PM7_Ionization_Energy_ev	11.213
PM7_Energy_Gap_ev	7.355
PM7_Global_Hardness_ev	3.6775
PM7_Global_Softness_ev	0.27192386131883073
PM7_Chemical_Potential_ev	-7.5355
PM7_Electronigativity_ev	7.5355
PM7_Back_Donation_Energy_ev	-0.919375
PM7_Electrophilicity_ev	7.720429673691366
OPENEYE_Name	2-methoxy-4-(1,2,3,6-tetrahydropyridin-1-ium-4-yl)phenol
SMILES	c1cc(c(cc1C2=CC[NH2+]CC2)OC)O
Canonical_SMILES	COc1cc(ccc1O)C1=CC[NH2+]CC1
InChI	1/C12H15NO2/c1-15-12-8-10(2-3-11(12)14)9-4-6-13-7-5-9/h2-4,8,13-14H,5-7H2,1H3/p+1/fC12H16NO2/h13H/q+1
InChI_3D	1S/C12H15NO2/c1-15-12-8-10(2-3-11(12)14)9-4-6-13-7-5-9/h2-4,8,13-14H,5-7H2,1H3/p+1
AuxInfo	1/1/N:12,1,2,7,10,9,11,3,8,4,5,6,13,14,15/F:m/rA:31nCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4d7;s7;s8;s10;;s9s11;s5;s6s12;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s13;/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;1.7381,-4.0103,0;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;2.2381,-4.011,0;1.2381,-4.0095,0;1.7374,-4.5103,0;-.3221,2.3928,0;-.4384,-4.2532,0;.3221,2.3928,0;
Duplicates	CHEMBL108496_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108496_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108496_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108496_p7.sdf