CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104904_s0_p0 (5095)

Formula C₁₆H₁₄N₂O₂

MW 266.3

InChIKey KUHZANJYTBINPR-GSQZHRHPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 4.1925

PSA 72.24

MR 79.4061

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.27599

PM7_Total_Energy_ev -3114.98743

PM7_Electronic_Energy_ev -21504.47879

PM7_Dipole_Debye 3.66046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -1.132

PM7_COSMO_Area_square_ang 284.46

PM7_COSMO_Volue_cubic_ang 319.38

PM7_Electron_Affinity_ev 1.132

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -4.9725

PM7_Electronigativity_ev 4.9725

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 3.219080360630126

OPENEYE_Name 8-(3-furyl)-7-methoxy-naphthalene-2-carboxamidine

SMILES c1cc(cc2c1ccc(c2c3ccoc3)OC)C(=N)N

Canonical_SMILES COc1ccc2c(c1c1cocc1)cc(cc2)C(=N)N

InChI 1/C16H14N2O2/c1-19-14-5-4-10-2-3-11(16(17)18)8-13(10)15(14)12-6-7-20-9-12/h2-9H,1H3,(H3,17,18)/f/h17H,18H2

InChI_3D 1S/C16H14N2O2/c1-19-14-5-4-10-2-3-11(16(17)18)8-13(10)15(14)12-6-7-20-9-12/h2-9H,1H3,(H3,17,18)

AuxInfo 1/1/N:16,1,3,2,4,5,7,6,8,9,13,11,10,14,12,15,17,18,20,19/E:(17,18)/F:m/rA:34nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;;s1s2;s6d9;s5d8;s10s11;s3d6;s4d12;s13;;w15;s15;s7s8;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s18;s18;/rC:4.173,-1.4134,0;2.7708,-2.4367,0;4.5812,-.5,0;1.7718,-2.5447,0;;2.9884,.212,0;-.3065,.9518,0;1.3133,.9518,0;3.1774,-1.5231,0;2.5861,-.7095,0;1.0015,0,0;1.5883,-.8097,0;3.9889,.3128,0;1.1805,-1.7312,0;4.397,1.2258,0;-.2195,-2.7509,0;3.8103,2.0356,0;5.3916,1.3289,0;.5008,1.5426,0;.1861,-1.8369,0;4.4676,-1.8174,0;3.0653,-2.8407,0;5.0785,-.4477,0;1.5691,-3.0018,0;-.2944,-.4041,0;2.694,.6161,0;-.7821,1.1061,0;1.789,1.1056,0;-.6766,-2.5481,0;.2375,-2.9538,0;-.4224,-3.208,0;4.0143,2.4921,0;5.6849,.924,0;5.5956,1.7854,0;

Duplicates CHEMBL104904_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104904_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104904_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104904_s0_p0.sdf

Formula	C₁₆H₁₄N₂O₂
MW	266.3
InChIKey	KUHZANJYTBINPR-GSQZHRHPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	4.1925
PSA	72.24
MR	79.4061
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.27599
PM7_Total_Energy_ev	-3114.98743
PM7_Electronic_Energy_ev	-21504.47879
PM7_Dipole_Debye	3.66046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-1.132
PM7_COSMO_Area_square_ang	284.46
PM7_COSMO_Volue_cubic_ang	319.38
PM7_Electron_Affinity_ev	1.132
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-4.9725
PM7_Electronigativity_ev	4.9725
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	3.219080360630126
OPENEYE_Name	8-(3-furyl)-7-methoxy-naphthalene-2-carboxamidine
SMILES	c1cc(cc2c1ccc(c2c3ccoc3)OC)C(=N)N
Canonical_SMILES	COc1ccc2c(c1c1cocc1)cc(cc2)C(=N)N
InChI	1/C16H14N2O2/c1-19-14-5-4-10-2-3-11(16(17)18)8-13(10)15(14)12-6-7-20-9-12/h2-9H,1H3,(H3,17,18)/f/h17H,18H2
InChI_3D	1S/C16H14N2O2/c1-19-14-5-4-10-2-3-11(16(17)18)8-13(10)15(14)12-6-7-20-9-12/h2-9H,1H3,(H3,17,18)
AuxInfo	1/1/N:16,1,3,2,4,5,7,6,8,9,13,11,10,14,12,15,17,18,20,19/E:(17,18)/F:m/rA:34nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;;s1s2;s6d9;s5d8;s10s11;s3d6;s4d12;s13;;w15;s15;s7s8;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s18;s18;/rC:4.173,-1.4134,0;2.7708,-2.4367,0;4.5812,-.5,0;1.7718,-2.5447,0;;2.9884,.212,0;-.3065,.9518,0;1.3133,.9518,0;3.1774,-1.5231,0;2.5861,-.7095,0;1.0015,0,0;1.5883,-.8097,0;3.9889,.3128,0;1.1805,-1.7312,0;4.397,1.2258,0;-.2195,-2.7509,0;3.8103,2.0356,0;5.3916,1.3289,0;.5008,1.5426,0;.1861,-1.8369,0;4.4676,-1.8174,0;3.0653,-2.8407,0;5.0785,-.4477,0;1.5691,-3.0018,0;-.2944,-.4041,0;2.694,.6161,0;-.7821,1.1061,0;1.789,1.1056,0;-.6766,-2.5481,0;.2375,-2.9538,0;-.4224,-3.208,0;4.0143,2.4921,0;5.6849,.924,0;5.5956,1.7854,0;
Duplicates	CHEMBL104904_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104904_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104904_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104904_s0_p0.sdf