CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105897_p7 (6156)

Formula C₁₁H₁₄NO₂

MW 192.24

InChIKey AKKRSTJTLDPQNP-BQKJECODNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

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 0.39

logP 2.0175

PSA 57.07

MR 60.5654

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.26898

PM7_Total_Energy_ev -2309.70517

PM7_Electronic_Energy_ev -13553.81518

PM7_Dipole_Debye 17.2689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.485

PM7_LUMO_Energy_ev -3.925

PM7_COSMO_Area_square_ang 224.5

PM7_COSMO_Volue_cubic_ang 234.96

PM7_Electron_Affinity_ev 3.925

PM7_Ionization_Energy_ev 11.485

PM7_Energy_Gap_ev 7.56

PM7_Global_Hardness_ev 3.78

PM7_Global_Softness_ev 0.26455026455026454

PM7_Chemical_Potential_ev -7.705

PM7_Electronigativity_ev 7.705

PM7_Back_Donation_Energy_ev -0.945

PM7_Electrophilicity_ev 7.852781084656085

OPENEYE_Name 4-(1,2,3,6-tetrahydropyridin-1-ium-4-yl)benzene-1,2-diol

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

Canonical_SMILES Oc1ccc(cc1O)C1=CC[NH2+]CC1

InChI 1/C11H13NO2/c13-10-2-1-9(7-11(10)14)8-3-5-12-6-4-8/h1-3,7,12-14H,4-6H2/p+1/fC11H14NO2/h12H/q+1

InChI_3D 1S/C11H13NO2/c13-10-2-1-9(7-11(10)14)8-3-5-12-6-4-8/h1-3,7,12-14H,4-6H2/p+1

AuxInfo 1/1/N:1,2,7,10,9,11,3,8,4,5,6,12,13,14/F:m/rA:28nCCCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4d7;s7;s8;s10;s9s11;s5;s6;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s12;/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;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;-.3221,2.3928,0;.4384,-4.2532,0;-1.7388,-3.5103,0;.3221,2.3928,0;

Duplicates CHEMBL105897_p7;CHEMBL1717687_m1_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105897_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105897_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105897_p7.sdf

Formula	C₁₁H₁₄NO₂
MW	192.24
InChIKey	AKKRSTJTLDPQNP-BQKJECODNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
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	0.39
logP	2.0175
PSA	57.07
MR	60.5654
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.26898
PM7_Total_Energy_ev	-2309.70517
PM7_Electronic_Energy_ev	-13553.81518
PM7_Dipole_Debye	17.2689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.485
PM7_LUMO_Energy_ev	-3.925
PM7_COSMO_Area_square_ang	224.5
PM7_COSMO_Volue_cubic_ang	234.96
PM7_Electron_Affinity_ev	3.925
PM7_Ionization_Energy_ev	11.485
PM7_Energy_Gap_ev	7.56
PM7_Global_Hardness_ev	3.78
PM7_Global_Softness_ev	0.26455026455026454
PM7_Chemical_Potential_ev	-7.705
PM7_Electronigativity_ev	7.705
PM7_Back_Donation_Energy_ev	-0.945
PM7_Electrophilicity_ev	7.852781084656085
OPENEYE_Name	4-(1,2,3,6-tetrahydropyridin-1-ium-4-yl)benzene-1,2-diol
SMILES	c1cc(c(cc1C2=CC[NH2+]CC2)O)O
Canonical_SMILES	Oc1ccc(cc1O)C1=CC[NH2+]CC1
InChI	1/C11H13NO2/c13-10-2-1-9(7-11(10)14)8-3-5-12-6-4-8/h1-3,7,12-14H,4-6H2/p+1/fC11H14NO2/h12H/q+1
InChI_3D	1S/C11H13NO2/c13-10-2-1-9(7-11(10)14)8-3-5-12-6-4-8/h1-3,7,12-14H,4-6H2/p+1
AuxInfo	1/1/N:1,2,7,10,9,11,3,8,4,5,6,12,13,14/F:m/rA:28nCCCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4d7;s7;s8;s10;s9s11;s5;s6;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s12;/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;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;-.3221,2.3928,0;.4384,-4.2532,0;-1.7388,-3.5103,0;.3221,2.3928,0;
Duplicates	CHEMBL105897_p7;CHEMBL1717687_m1_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105897_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105897_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105897_p7.sdf