CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106543 (6910)

Formula C₁₆H₁₇NO₄

MW 287.31

InChIKey OLIONIBTYZDPMY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.217

PSA 51.91

MR 82.633

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.00139

PM7_Total_Energy_ev -3560.29852

PM7_Electronic_Energy_ev -24509.71339

PM7_Dipole_Debye 6.97441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 308.89

PM7_COSMO_Volue_cubic_ang 337.73

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -4.7565

PM7_Electronigativity_ev 4.7565

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 2.8361905791650996

OPENEYE_Name 2-(3-methoxyphenyl)-6-morpholino-pyran-4-one

SMILES c1cc(cc(c1)OC)c2cc(=O)cc(o2)N3CCOCC3

Canonical_SMILES COc1cccc(c1)c1cc(=O)cc(o1)N1CCOCC1

InChI 1/C16H17NO4/c1-19-14-4-2-3-12(9-14)15-10-13(18)11-16(21-15)17-5-7-20-8-6-17/h2-4,9-11H,5-8H2,1H3

InChI_3D 1S/C16H17NO4/c1-19-14-4-2-3-12(9-14)15-10-13(18)11-16(21-15)17-5-7-20-8-6-17/h2-4,9-11H,5-8H2,1H3

AuxInfo 1/0/N:16,1,2,3,12,13,14,15,4,7,8,5,11,6,9,10,17,18,21,20,19/E:(5,6)(7,8)/rA:38nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5d7;d8;s7s8;;;s12;s13;;s10s12s13;d11;s9s10;s14s15;s6s16;s1;s2;s3;s4;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:-1.715,-5.0166,0;-.8542,-4.5077,0;-2.5892,-4.5204,0;-1.7328,-3.0115,0;-.8586,-3.5077,0;-2.6026,-3.5154,0;.8764,-3.5026,0;1.7395,-1.9975,0;.0044,-3.0026,0;.8675,-1.4975,0;1.7396,-2.9976,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-4.3346,-3.5281,0;.8675,-.4975,0;2.6071,-3.495,0;-.0045,-1.9975,0;.8675,1.5129,0;-3.4722,-3.0217,0;-1.7106,-5.5166,0;-.4193,-4.7545,0;-3.0197,-4.7749,0;-1.735,-2.5115,0;.8786,-4.0026,0;2.1721,-1.7469,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-4.0814,-3.9593,0;-4.5878,-3.0969,0;-4.7657,-3.7813,0;

Duplicates CHEMBL106543

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106543.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106543.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106543.sdf

Formula	C₁₆H₁₇NO₄
MW	287.31
InChIKey	OLIONIBTYZDPMY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.217
PSA	51.91
MR	82.633
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.00139
PM7_Total_Energy_ev	-3560.29852
PM7_Electronic_Energy_ev	-24509.71339
PM7_Dipole_Debye	6.97441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	308.89
PM7_COSMO_Volue_cubic_ang	337.73
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-4.7565
PM7_Electronigativity_ev	4.7565
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	2.8361905791650996
OPENEYE_Name	2-(3-methoxyphenyl)-6-morpholino-pyran-4-one
SMILES	c1cc(cc(c1)OC)c2cc(=O)cc(o2)N3CCOCC3
Canonical_SMILES	COc1cccc(c1)c1cc(=O)cc(o1)N1CCOCC1
InChI	1/C16H17NO4/c1-19-14-4-2-3-12(9-14)15-10-13(18)11-16(21-15)17-5-7-20-8-6-17/h2-4,9-11H,5-8H2,1H3
InChI_3D	1S/C16H17NO4/c1-19-14-4-2-3-12(9-14)15-10-13(18)11-16(21-15)17-5-7-20-8-6-17/h2-4,9-11H,5-8H2,1H3
AuxInfo	1/0/N:16,1,2,3,12,13,14,15,4,7,8,5,11,6,9,10,17,18,21,20,19/E:(5,6)(7,8)/rA:38nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5d7;d8;s7s8;;;s12;s13;;s10s12s13;d11;s9s10;s14s15;s6s16;s1;s2;s3;s4;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:-1.715,-5.0166,0;-.8542,-4.5077,0;-2.5892,-4.5204,0;-1.7328,-3.0115,0;-.8586,-3.5077,0;-2.6026,-3.5154,0;.8764,-3.5026,0;1.7395,-1.9975,0;.0044,-3.0026,0;.8675,-1.4975,0;1.7396,-2.9976,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-4.3346,-3.5281,0;.8675,-.4975,0;2.6071,-3.495,0;-.0045,-1.9975,0;.8675,1.5129,0;-3.4722,-3.0217,0;-1.7106,-5.5166,0;-.4193,-4.7545,0;-3.0197,-4.7749,0;-1.735,-2.5115,0;.8786,-4.0026,0;2.1721,-1.7469,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-4.0814,-3.9593,0;-4.5878,-3.0969,0;-4.7657,-3.7813,0;
Duplicates	CHEMBL106543
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106543.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106543.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106543.sdf