CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105613 (5813)

Formula C₁₅H₁₅NO₃

MW 257.29

InChIKey QQHMBGBSWORRAG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 2.2084

PSA 42.68

MR 76.141

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.37283

PM7_Total_Energy_ev -3115.39147

PM7_Electronic_Energy_ev -20635.08542

PM7_Dipole_Debye 6.0636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 279.52

PM7_COSMO_Volue_cubic_ang 304.23

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -4.769

PM7_Electronigativity_ev 4.769

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 2.830888847398556

OPENEYE_Name 2-morpholino-6-phenyl-pyran-4-one

SMILES c1ccc(cc1)c2cc(=O)cc(o2)N3CCOCC3

Canonical_SMILES O=c1cc(oc(c1)c1ccccc1)N1CCOCC1

InChI 1/C15H15NO3/c17-13-10-14(12-4-2-1-3-5-12)19-15(11-13)16-6-8-18-9-7-16/h1-5,10-11H,6-9H2

InChI_3D 1S/C15H15NO3/c17-13-10-14(12-4-2-1-3-5-12)19-15(11-13)16-6-8-18-9-7-16/h1-5,10-11H,6-9H2

AuxInfo 1/0/N:1,2,3,4,5,12,13,14,15,7,8,6,11,9,10,16,17,19,18/E:(2,3)(4,5)(6,7)(8,9)/rA:34nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6d7;d8;s7s8;;;s12;s13;s10s12s13;d11;s9s10;s14s15;s1;s2;s3;s4;s5;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;/rC:-2.5937,-4.5232,0;-2.6025,-3.5232,0;-1.7262,-5.0206,0;-1.735,-3.0154,0;-.8586,-4.5129,0;-.8586,-3.5077,0;.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;.8675,-.4975,0;2.6071,-3.495,0;-.0045,-1.9975,0;.8675,1.5129,0;-3.0252,-4.7757,0;-3.0374,-3.2764,0;-1.7239,-5.5206,0;-1.7394,-2.5155,0;-.4249,-4.7616,0;.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;

Duplicates CHEMBL105613

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105613.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105613.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105613.sdf

Formula	C₁₅H₁₅NO₃
MW	257.29
InChIKey	QQHMBGBSWORRAG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	2.2084
PSA	42.68
MR	76.141
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.37283
PM7_Total_Energy_ev	-3115.39147
PM7_Electronic_Energy_ev	-20635.08542
PM7_Dipole_Debye	6.0636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	279.52
PM7_COSMO_Volue_cubic_ang	304.23
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-4.769
PM7_Electronigativity_ev	4.769
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	2.830888847398556
OPENEYE_Name	2-morpholino-6-phenyl-pyran-4-one
SMILES	c1ccc(cc1)c2cc(=O)cc(o2)N3CCOCC3
Canonical_SMILES	O=c1cc(oc(c1)c1ccccc1)N1CCOCC1
InChI	1/C15H15NO3/c17-13-10-14(12-4-2-1-3-5-12)19-15(11-13)16-6-8-18-9-7-16/h1-5,10-11H,6-9H2
InChI_3D	1S/C15H15NO3/c17-13-10-14(12-4-2-1-3-5-12)19-15(11-13)16-6-8-18-9-7-16/h1-5,10-11H,6-9H2
AuxInfo	1/0/N:1,2,3,4,5,12,13,14,15,7,8,6,11,9,10,16,17,19,18/E:(2,3)(4,5)(6,7)(8,9)/rA:34nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6d7;d8;s7s8;;;s12;s13;s10s12s13;d11;s9s10;s14s15;s1;s2;s3;s4;s5;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;/rC:-2.5937,-4.5232,0;-2.6025,-3.5232,0;-1.7262,-5.0206,0;-1.735,-3.0154,0;-.8586,-4.5129,0;-.8586,-3.5077,0;.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;.8675,-.4975,0;2.6071,-3.495,0;-.0045,-1.9975,0;.8675,1.5129,0;-3.0252,-4.7757,0;-3.0374,-3.2764,0;-1.7239,-5.5206,0;-1.7394,-2.5155,0;-.4249,-4.7616,0;.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;
Duplicates	CHEMBL105613
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105613.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105613.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105613.sdf