CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192651 (106217)

Formula C₁₄H₁₄O₅

MW 262.26

InChIKey JSTLPXORCLRMLN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 2.4234

PSA 65.74

MR 65.635

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.00419

PM7_Total_Energy_ev -3384.16508

PM7_Electronic_Energy_ev -22403.606

PM7_Dipole_Debye 3.67328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.78

PM7_LUMO_Energy_ev -1.239

PM7_COSMO_Area_square_ang 266.73

PM7_COSMO_Volue_cubic_ang 295.85

PM7_Electron_Affinity_ev 1.239

PM7_Ionization_Energy_ev 9.78

PM7_Energy_Gap_ev 8.541

PM7_Global_Hardness_ev 4.2705

PM7_Global_Softness_ev 0.23416461772626157

PM7_Chemical_Potential_ev -5.5095

PM7_Electronigativity_ev 5.5095

PM7_Back_Donation_Energy_ev -1.067625

PM7_Electrophilicity_ev 3.5539855110642784

OPENEYE_Name 3-(3-furylmethylene)-1,5-dioxaspiro[5.5]undecane-2,4-dione

SMILES c1cocc1C=C2C(=O)OC3(CCCCC3)OC2=O

Canonical_SMILES O=C1OC2(CCCCC2)OC(=O)C1=Cc1cocc1

InChI 1/C14H14O5/c15-12-11(8-10-4-7-17-9-10)13(16)19-14(18-12)5-2-1-3-6-14/h4,7-9H,1-3,5-6H2

InChI_3D 1S/C14H14O5/c15-12-11(8-10-4-7-17-9-10)13(16)19-14(18-12)5-2-1-3-6-14/h4,7-9H,1-3,5-6H2

AuxInfo 1/0/N:9,10,11,1,12,13,2,8,3,4,5,6,7,14,15,16,17,18,19/E:(2,3)(5,6)(12,13)(15,16)(18,19)/rA:33nCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;s5;s4d5;;s9;s9;s10;s11;s12s13;d6;d7;s2s3;s6s14;s7s14;s1;s2;s3;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-2.8734,1.615,0;-3.0813,2.5931,0;-1.4699,2.428,0;-1.8771,1.5129,0;;.5079,-.87,0;.5079,.8756,0;-1,-.0014,0;4.0306,-.006,0;3.5231,-.8732,0;3.5307,.8664,0;2.5231,-.87,0;2.5231,.8716,0;2.0231,.0024,0;.01,-1.7372,0;.0088,1.7421,0;-2.2179,3.0985,0;1.5181,-.87,0;1.5181,.8756,0;-3.2075,1.243,0;-3.5387,2.7951,0;-.981,2.5325,0;-1.2494,-.4348,0;4.4149,.3138,0;4.412,-.3293,0;3.9921,-1.0466,0;3.4343,-1.3652,0;3.4461,1.3592,0;4.0012,1.0356,0;2.6084,-1.3627,0;2.0527,-1.0395,0;2.0534,1.0429,0;2.6114,1.3637,0;

Duplicates ChEBI192651

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192651.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192651.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192651.sdf

Formula	C₁₄H₁₄O₅
MW	262.26
InChIKey	JSTLPXORCLRMLN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	2.4234
PSA	65.74
MR	65.635
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.00419
PM7_Total_Energy_ev	-3384.16508
PM7_Electronic_Energy_ev	-22403.606
PM7_Dipole_Debye	3.67328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.78
PM7_LUMO_Energy_ev	-1.239
PM7_COSMO_Area_square_ang	266.73
PM7_COSMO_Volue_cubic_ang	295.85
PM7_Electron_Affinity_ev	1.239
PM7_Ionization_Energy_ev	9.78
PM7_Energy_Gap_ev	8.541
PM7_Global_Hardness_ev	4.2705
PM7_Global_Softness_ev	0.23416461772626157
PM7_Chemical_Potential_ev	-5.5095
PM7_Electronigativity_ev	5.5095
PM7_Back_Donation_Energy_ev	-1.067625
PM7_Electrophilicity_ev	3.5539855110642784
OPENEYE_Name	3-(3-furylmethylene)-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILES	c1cocc1C=C2C(=O)OC3(CCCCC3)OC2=O
Canonical_SMILES	O=C1OC2(CCCCC2)OC(=O)C1=Cc1cocc1
InChI	1/C14H14O5/c15-12-11(8-10-4-7-17-9-10)13(16)19-14(18-12)5-2-1-3-6-14/h4,7-9H,1-3,5-6H2
InChI_3D	1S/C14H14O5/c15-12-11(8-10-4-7-17-9-10)13(16)19-14(18-12)5-2-1-3-6-14/h4,7-9H,1-3,5-6H2
AuxInfo	1/0/N:9,10,11,1,12,13,2,8,3,4,5,6,7,14,15,16,17,18,19/E:(2,3)(5,6)(12,13)(15,16)(18,19)/rA:33nCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;s5;s4d5;;s9;s9;s10;s11;s12s13;d6;d7;s2s3;s6s14;s7s14;s1;s2;s3;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-2.8734,1.615,0;-3.0813,2.5931,0;-1.4699,2.428,0;-1.8771,1.5129,0;;.5079,-.87,0;.5079,.8756,0;-1,-.0014,0;4.0306,-.006,0;3.5231,-.8732,0;3.5307,.8664,0;2.5231,-.87,0;2.5231,.8716,0;2.0231,.0024,0;.01,-1.7372,0;.0088,1.7421,0;-2.2179,3.0985,0;1.5181,-.87,0;1.5181,.8756,0;-3.2075,1.243,0;-3.5387,2.7951,0;-.981,2.5325,0;-1.2494,-.4348,0;4.4149,.3138,0;4.412,-.3293,0;3.9921,-1.0466,0;3.4343,-1.3652,0;3.4461,1.3592,0;4.0012,1.0356,0;2.6084,-1.3627,0;2.0527,-1.0395,0;2.0534,1.0429,0;2.6114,1.3637,0;
Duplicates	ChEBI192651
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192651.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192651.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192651.sdf