CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183492 (98309)

Formula C₁₅H₁₅NO₄

MW 273.29

InChIKey JOZHQTFKKWVLRJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

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 1.52

logP 2.4004

PSA 51.91

MR 75.8355

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.22807

PM7_Total_Energy_ev -3410.05855

PM7_Electronic_Energy_ev -23870.68396

PM7_Dipole_Debye 1.86275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.325

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 275.99

PM7_COSMO_Volue_cubic_ang 326.74

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 8.325

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -4.4355

PM7_Electronigativity_ev 4.4355

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 2.5290731777863478

OPENEYE_Name (2-morpholinophenyl) furan-2-carboxylate

SMILES c1ccc(c(c1)N2CCOCC2)OC(=O)c3ccco3

Canonical_SMILES O=C(c1ccco1)Oc1ccccc1N1CCOCC1

InChI 1/C15H15NO4/c17-15(14-6-3-9-19-14)20-13-5-2-1-4-12(13)16-7-10-18-11-8-16/h1-6,9H,7-8,10-11H2

InChI_3D 1S/C15H15NO4/c17-15(14-6-3-9-19-14)20-13-5-2-1-4-12(13)16-7-10-18-11-8-16/h1-6,9H,7-8,10-11H2

AuxInfo 1/0/N:1,2,3,4,5,6,12,13,7,14,15,8,9,10,11,16,17,19,18,20/E:(7,8)(10,11)/rA:35nCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;d6;s10;;;s12;s13;s8s12s13;d11;s7s10;s14s15;s9s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;/rC:1.7396,-2.9976,0;.8764,-3.5026,0;-4.1916,-1.173,0;1.7395,-1.9975,0;.0044,-3.0026,0;-3.5182,-1.9143,0;-3.6931,-.3062,0;.8675,-1.4975,0;-.0045,-1.9975,0;-2.604,-1.5052,0;-1.7365,-2.0026,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;-1.7335,-3.0026,0;-2.713,-.5065,0;.8675,1.5129,0;-.872,-1.5001,0;2.1733,-3.2463,0;.8786,-4.0026,0;-4.6887,-1.2268,0;2.1721,-1.7469,0;-.4271,-3.2552,0;-3.6206,-2.4037,0;-3.8986,.1496,0;-.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 ChEBI183492

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183492.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183492.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183492.sdf

Formula	C₁₅H₁₅NO₄
MW	273.29
InChIKey	JOZHQTFKKWVLRJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
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	1.52
logP	2.4004
PSA	51.91
MR	75.8355
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.22807
PM7_Total_Energy_ev	-3410.05855
PM7_Electronic_Energy_ev	-23870.68396
PM7_Dipole_Debye	1.86275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.325
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	275.99
PM7_COSMO_Volue_cubic_ang	326.74
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	8.325
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-4.4355
PM7_Electronigativity_ev	4.4355
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	2.5290731777863478
OPENEYE_Name	(2-morpholinophenyl) furan-2-carboxylate
SMILES	c1ccc(c(c1)N2CCOCC2)OC(=O)c3ccco3
Canonical_SMILES	O=C(c1ccco1)Oc1ccccc1N1CCOCC1
InChI	1/C15H15NO4/c17-15(14-6-3-9-19-14)20-13-5-2-1-4-12(13)16-7-10-18-11-8-16/h1-6,9H,7-8,10-11H2
InChI_3D	1S/C15H15NO4/c17-15(14-6-3-9-19-14)20-13-5-2-1-4-12(13)16-7-10-18-11-8-16/h1-6,9H,7-8,10-11H2
AuxInfo	1/0/N:1,2,3,4,5,6,12,13,7,14,15,8,9,10,11,16,17,19,18,20/E:(7,8)(10,11)/rA:35nCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;d6;s10;;;s12;s13;s8s12s13;d11;s7s10;s14s15;s9s11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;/rC:1.7396,-2.9976,0;.8764,-3.5026,0;-4.1916,-1.173,0;1.7395,-1.9975,0;.0044,-3.0026,0;-3.5182,-1.9143,0;-3.6931,-.3062,0;.8675,-1.4975,0;-.0045,-1.9975,0;-2.604,-1.5052,0;-1.7365,-2.0026,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;-1.7335,-3.0026,0;-2.713,-.5065,0;.8675,1.5129,0;-.872,-1.5001,0;2.1733,-3.2463,0;.8786,-4.0026,0;-4.6887,-1.2268,0;2.1721,-1.7469,0;-.4271,-3.2552,0;-3.6206,-2.4037,0;-3.8986,.1496,0;-.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	ChEBI183492
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183492.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183492.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183492.sdf