CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186546_s0 (2528399)

Formula C₁₄H₁₅NO₂

MW 229.28

InChIKey DWBDEVWSMYAGST-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.6868

PSA 42.35

MR 66.4098

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.75264

PM7_Total_Energy_ev -2698.36728

PM7_Electronic_Energy_ev -18186.27759

PM7_Dipole_Debye 2.43631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.517

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 246.99

PM7_COSMO_Volue_cubic_ang 276.17

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.517

PM7_Energy_Gap_ev 7.657

PM7_Global_Hardness_ev 3.8285

PM7_Global_Softness_ev 0.26119890296460757

PM7_Chemical_Potential_ev -4.6885

PM7_Electronigativity_ev 4.6885

PM7_Back_Donation_Energy_ev -0.957125

PM7_Electrophilicity_ev 2.870841354316312

OPENEYE_Name (4~{S})-3,3-dimethyl-2,4-dihydropyrano[3,2-h]quinolin-4-ol

SMILES c1cc2ccc3c(c2nc1)OCC(C3O)(C)C

Canonical_SMILES O[C@@H]1c2ccc3c(c2OCC1(C)C)nccc3

InChI 1/C14H15NO2/c1-14(2)8-17-12-10(13(14)16)6-5-9-4-3-7-15-11(9)12/h3-7,13,16H,8H2,1-2H3

InChI_3D 1S/C14H15NO2/c1-14(2)8-17-12-10(13(14)16)6-5-9-4-3-7-15-11(9)12/h3-7,13,16H,8H2,1-2H3/t13-/m1/s1

AuxInfo 1/0/N:13,14,1,2,3,4,5,10,6,7,8,9,11,12,15,17,16/E:(1,2)/rA:32cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2s3;s4;d6;d7s8;;s7;s10s11;s12;s12;d5s8;s9s10;s11;s1;s2;s3;s4;s5;s10;s10;s11;s13;s13;s13;s14;s14;s14;s17;/rC:;.5098,.866,0;2.0203,1.7335,0;3.0288,1.7326,0;.4981,-.8737,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;4.5328,-.9029,0;4.5383,.8534,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;1.5058,-.8814,0;3.5212,-.8973,0;4.3648,1.8382,0;-.5,.0035,0;.2628,1.3007,0;1.7717,2.1673,0;3.2806,2.1646,0;.2453,-1.3051,0;5.002,-1.0756,0;4.4437,-1.3949,0;5.0086,1.0233,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;4.7479,2.1596,0;

Duplicates CHEMBL5186546_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186546_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186546_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186546_s0.sdf

Formula	C₁₄H₁₅NO₂
MW	229.28
InChIKey	DWBDEVWSMYAGST-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.6868
PSA	42.35
MR	66.4098
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.75264
PM7_Total_Energy_ev	-2698.36728
PM7_Electronic_Energy_ev	-18186.27759
PM7_Dipole_Debye	2.43631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.517
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	246.99
PM7_COSMO_Volue_cubic_ang	276.17
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.517
PM7_Energy_Gap_ev	7.657
PM7_Global_Hardness_ev	3.8285
PM7_Global_Softness_ev	0.26119890296460757
PM7_Chemical_Potential_ev	-4.6885
PM7_Electronigativity_ev	4.6885
PM7_Back_Donation_Energy_ev	-0.957125
PM7_Electrophilicity_ev	2.870841354316312
OPENEYE_Name	(4~{S})-3,3-dimethyl-2,4-dihydropyrano[3,2-h]quinolin-4-ol
SMILES	c1cc2ccc3c(c2nc1)OCC(C3O)(C)C
Canonical_SMILES	O[C@@H]1c2ccc3c(c2OCC1(C)C)nccc3
InChI	1/C14H15NO2/c1-14(2)8-17-12-10(13(14)16)6-5-9-4-3-7-15-11(9)12/h3-7,13,16H,8H2,1-2H3
InChI_3D	1S/C14H15NO2/c1-14(2)8-17-12-10(13(14)16)6-5-9-4-3-7-15-11(9)12/h3-7,13,16H,8H2,1-2H3/t13-/m1/s1
AuxInfo	1/0/N:13,14,1,2,3,4,5,10,6,7,8,9,11,12,15,17,16/E:(1,2)/rA:32cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2s3;s4;d6;d7s8;;s7;s10s11;s12;s12;d5s8;s9s10;s11;s1;s2;s3;s4;s5;s10;s10;s11;s13;s13;s13;s14;s14;s14;s17;/rC:;.5098,.866,0;2.0203,1.7335,0;3.0288,1.7326,0;.4981,-.8737,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;4.5328,-.9029,0;4.5383,.8534,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;1.5058,-.8814,0;3.5212,-.8973,0;4.3648,1.8382,0;-.5,.0035,0;.2628,1.3007,0;1.7717,2.1673,0;3.2806,2.1646,0;.2453,-1.3051,0;5.002,-1.0756,0;4.4437,-1.3949,0;5.0086,1.0233,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;4.7479,2.1596,0;
Duplicates	CHEMBL5186546_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186546_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186546_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186546_s0.sdf