CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183741_t1 (98522)

Formula C₁₂H₁₂O₅

MW 236.22

InChIKey FPAOGUAHIYRLKD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 1.125

PSA 73.58

MR 59.1375

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.86982

PM7_Total_Energy_ev -3111.49807

PM7_Electronic_Energy_ev -18599.55585

PM7_Dipole_Debye 8.38159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.796

PM7_LUMO_Energy_ev -1.33

PM7_COSMO_Area_square_ang 254.42

PM7_COSMO_Volue_cubic_ang 266.68

PM7_Electron_Affinity_ev 1.33

PM7_Ionization_Energy_ev 9.796

PM7_Energy_Gap_ev 8.466

PM7_Global_Hardness_ev 4.233

PM7_Global_Softness_ev 0.23623907394283014

PM7_Chemical_Potential_ev -5.563

PM7_Electronigativity_ev 5.563

PM7_Back_Donation_Energy_ev -1.05825

PM7_Electrophilicity_ev 3.6554416489487362

OPENEYE_Name (2~{S})-2-methyl-7-propyl-pyrano[4,3-b]pyran-3,4,5-trione

SMILES c1c2c(c(=O)oc1CCC)C(=O)C(=O)C(O2)C

Canonical_SMILES CCCc1cc2O[C@@H](C)C(=O)C(=O)c2c(=O)o1

InChI 1/C12H12O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h5-6H,3-4H2,1-2H3

InChI_3D 1S/C12H12O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h5-6H,3-4H2,1-2H3/t6-/m0/s1

AuxInfo 1/0/N:11,12,8,7,1,10,4,3,2,9,5,6,17,13,14,15,16/rA:29cCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;s1d2;d1;s2;s2;s4;s7;s5;s9;s8;s10;d5;d6;s3s10;s4s6;d9;s1;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;/rC:-2.6056,.5056,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;-3.4735,-.0022,0;-.8697,-1.5068,0;-2.6056,-1.5057,0;-4.341,.4953,0;-5.2084,.9928,0;.0013,-1.0057,0;;-6.0759,1.4903,0;.5987,1.6444,0;-.8698,-2.5068,0;-2.6059,-2.5057,0;-.8723,.5045,0;-3.4735,-1.0079,0;.8673,-1.5058,0;-2.6056,1.0056,0;-4.5897,.0616,0;-4.0922,.929,0;-4.9597,1.4265,0;-5.4572,.5591,0;.4925,-.0865,0;-5.8272,1.924,0;-6.3247,1.0565,0;-6.5096,1.739,0;.1288,1.8155,0;1.0685,1.4734,0;.7697,2.1143,0;

Duplicates ChEBI183741_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183741_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183741_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183741_t1.sdf

Formula	C₁₂H₁₂O₅
MW	236.22
InChIKey	FPAOGUAHIYRLKD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	1.125
PSA	73.58
MR	59.1375
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.86982
PM7_Total_Energy_ev	-3111.49807
PM7_Electronic_Energy_ev	-18599.55585
PM7_Dipole_Debye	8.38159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.796
PM7_LUMO_Energy_ev	-1.33
PM7_COSMO_Area_square_ang	254.42
PM7_COSMO_Volue_cubic_ang	266.68
PM7_Electron_Affinity_ev	1.33
PM7_Ionization_Energy_ev	9.796
PM7_Energy_Gap_ev	8.466
PM7_Global_Hardness_ev	4.233
PM7_Global_Softness_ev	0.23623907394283014
PM7_Chemical_Potential_ev	-5.563
PM7_Electronigativity_ev	5.563
PM7_Back_Donation_Energy_ev	-1.05825
PM7_Electrophilicity_ev	3.6554416489487362
OPENEYE_Name	(2~{S})-2-methyl-7-propyl-pyrano[4,3-b]pyran-3,4,5-trione
SMILES	c1c2c(c(=O)oc1CCC)C(=O)C(=O)C(O2)C
Canonical_SMILES	CCCc1cc2O[C@@H](C)C(=O)C(=O)c2c(=O)o1
InChI	1/C12H12O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h5-6H,3-4H2,1-2H3
InChI_3D	1S/C12H12O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h5-6H,3-4H2,1-2H3/t6-/m0/s1
AuxInfo	1/0/N:11,12,8,7,1,10,4,3,2,9,5,6,17,13,14,15,16/rA:29cCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;s1d2;d1;s2;s2;s4;s7;s5;s9;s8;s10;d5;d6;s3s10;s4s6;d9;s1;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;/rC:-2.6056,.5056,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;-3.4735,-.0022,0;-.8697,-1.5068,0;-2.6056,-1.5057,0;-4.341,.4953,0;-5.2084,.9928,0;.0013,-1.0057,0;;-6.0759,1.4903,0;.5987,1.6444,0;-.8698,-2.5068,0;-2.6059,-2.5057,0;-.8723,.5045,0;-3.4735,-1.0079,0;.8673,-1.5058,0;-2.6056,1.0056,0;-4.5897,.0616,0;-4.0922,.929,0;-4.9597,1.4265,0;-5.4572,.5591,0;.4925,-.0865,0;-5.8272,1.924,0;-6.3247,1.0565,0;-6.5096,1.739,0;.1288,1.8155,0;1.0685,1.4734,0;.7697,2.1143,0;
Duplicates	ChEBI183741_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183741_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183741_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183741_t1.sdf