CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183490 (98307)

Formula C₁₅H₁₂O₄

MW 256.26

InChIKey MNHJLXNOILHBHI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

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 1.7

logP 2.9389

PSA 52.58

MR 69.076

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.91879

PM7_Total_Energy_ev -3182.40242

PM7_Electronic_Energy_ev -19790.67635

PM7_Dipole_Debye 2.77924

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.02

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 276.7

PM7_COSMO_Volue_cubic_ang 293.92

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 9.02

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -5.118

PM7_Electronigativity_ev 5.118

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 3.3564741158380316

OPENEYE_Name (3~{E},5~{E})-3,5-bis(2-furylmethylene)tetrahydropyran-4-one

SMILES c1cc(oc1)C=C2C(=O)C(=Cc3ccco3)COC2

Canonical_SMILES O=C1/C(=C/c2ccco2)/COC/C/1=Cc1ccco1

InChI 1/C15H12O4/c16-15-11(7-13-3-1-5-18-13)9-17-10-12(15)8-14-4-2-6-19-14/h1-8H,9-10H2

InChI_3D 1S/C15H12O4/c16-15-11(7-13-3-1-5-18-13)9-17-10-12(15)8-14-4-2-6-19-14/h1-8H,9-10H2/b11-7+,12-8+

AuxInfo 1/0/N:1,2,3,4,5,6,12,13,14,15,10,11,7,8,9,16,19,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/rA:31nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;s9;s9;s7w10;s8w11;s10;s11;d9;s5s7;s6s8;s14s15;s1;s2;s3;s4;s5;s6;s12;s13;s14;s14;s15;s15;/rC:-4.1866,.8296,0;2.2307,-2.5469,0;-3.5143,.0872,0;2.5402,-1.5945,0;-3.6868,1.6956,0;1.2307,-2.5443,0;-2.5995,.495,0;1.7313,-1.0038,0;;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-2.707,1.4938,0;.9184,-1.5939,0;0,2.0104,0;-4.6838,.7765,0;2.524,-2.9518,0;-3.6175,-.402,0;3.0159,-1.4405,0;-3.8917,2.1517,0;.937,-2.9489,0;-1.7321,-.5038,0;2.1662,.2456,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;

Duplicates ChEBI183490

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183490.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183490.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183490.sdf

Formula	C₁₅H₁₂O₄
MW	256.26
InChIKey	MNHJLXNOILHBHI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
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	1.7
logP	2.9389
PSA	52.58
MR	69.076
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.91879
PM7_Total_Energy_ev	-3182.40242
PM7_Electronic_Energy_ev	-19790.67635
PM7_Dipole_Debye	2.77924
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.02
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	276.7
PM7_COSMO_Volue_cubic_ang	293.92
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	9.02
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-5.118
PM7_Electronigativity_ev	5.118
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	3.3564741158380316
OPENEYE_Name	(3~{E},5~{E})-3,5-bis(2-furylmethylene)tetrahydropyran-4-one
SMILES	c1cc(oc1)C=C2C(=O)C(=Cc3ccco3)COC2
Canonical_SMILES	O=C1/C(=C/c2ccco2)/COC/C/1=Cc1ccco1
InChI	1/C15H12O4/c16-15-11(7-13-3-1-5-18-13)9-17-10-12(15)8-14-4-2-6-19-14/h1-8H,9-10H2
InChI_3D	1S/C15H12O4/c16-15-11(7-13-3-1-5-18-13)9-17-10-12(15)8-14-4-2-6-19-14/h1-8H,9-10H2/b11-7+,12-8+
AuxInfo	1/0/N:1,2,3,4,5,6,12,13,14,15,10,11,7,8,9,16,19,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/rA:31nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;s9;s9;s7w10;s8w11;s10;s11;d9;s5s7;s6s8;s14s15;s1;s2;s3;s4;s5;s6;s12;s13;s14;s14;s15;s15;/rC:-4.1866,.8296,0;2.2307,-2.5469,0;-3.5143,.0872,0;2.5402,-1.5945,0;-3.6868,1.6956,0;1.2307,-2.5443,0;-2.5995,.495,0;1.7313,-1.0038,0;;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-2.707,1.4938,0;.9184,-1.5939,0;0,2.0104,0;-4.6838,.7765,0;2.524,-2.9518,0;-3.6175,-.402,0;3.0159,-1.4405,0;-3.8917,2.1517,0;.937,-2.9489,0;-1.7321,-.5038,0;2.1662,.2456,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;
Duplicates	ChEBI183490
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183490.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183490.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183490.sdf