CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181262 (96878)

Formula C₁₅H₁₆O₃

MW 244.29

InChIKey FRBORWNVTCITAQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 2.3397

PSA 43.37

MR 67.94

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.48377

PM7_Total_Energy_ev -2943.73626

PM7_Electronic_Energy_ev -19959.64221

PM7_Dipole_Debye 3.19997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 261.68

PM7_COSMO_Volue_cubic_ang 295.38

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -5.1355

PM7_Electronigativity_ev 5.1355

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 3.0464780235647453

OPENEYE_Name (1~{S},3~{a}~{S},9~{a}~{R})-1,5,8-trimethyl-1,3~{a},4,9~{a}-tetrahydroazuleno[6,5-b]furan-2,6-dione

SMILES C1=C(C2=CC3C(C(=O)OC3CC(=C2C1=O)C)C)C

Canonical_SMILES C[C@@H]1C(=O)O[C@@H]2[C@@H]1C=C1C(=CC(=O)C1=C(C2)C)C

InChI 1/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,9,11,13H,5H2,1-3H3

InChI_3D 1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,9,11,13H,5H2,1-3H3/t9-,11+,13-/m0/s1

AuxInfo 1/0/N:13,14,15,1,9,2,5,6,11,3,10,7,12,4,8,16,17,18/rA:34cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d2;s3;d1s3;d4;s1s4;;s6;s2;s8s10;s9s10;s5;s6;s11;d7;d8;s8s12;s1;s2;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;2.5347,-.5681,0;1.6252,-.1385,0;1.3962,.8431,0;.7623,-.6595,0;2.0214,1.631,0;.3919,.9288,0;5.0616,.0312,0;3.0214,1.6323,0;3.438,-.1317,0;4.3089,-.6401,0;3.6524,.8536,0;.6774,-1.6559,0;1.5858,2.5312,0;5.6038,-1.8173,0;-.125,1.7849,0;6.0388,-.1813,0;4.6557,.9542,0;-.4869,-.1136,0;2.5369,-1.0681,0;2.9084,2.1194,0;3.4707,1.8518,0;3.0453,.1778,0;4.0131,-1.0432,0;3.9852,.4804,0;1.1756,-1.6983,0;.1792,-1.6134,0;.6349,-2.1541,0;1.1358,2.3134,0;2.0359,2.7489,0;1.3681,2.9812,0;5.9401,-1.4473,0;5.2675,-2.1872,0;5.9738,-2.1536,0;

Duplicates ChEBI181262

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181262.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181262.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181262.sdf

Formula	C₁₅H₁₆O₃
MW	244.29
InChIKey	FRBORWNVTCITAQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	2.3397
PSA	43.37
MR	67.94
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.48377
PM7_Total_Energy_ev	-2943.73626
PM7_Electronic_Energy_ev	-19959.64221
PM7_Dipole_Debye	3.19997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	261.68
PM7_COSMO_Volue_cubic_ang	295.38
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-5.1355
PM7_Electronigativity_ev	5.1355
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	3.0464780235647453
OPENEYE_Name	(1~{S},3~{a}~{S},9~{a}~{R})-1,5,8-trimethyl-1,3~{a},4,9~{a}-tetrahydroazuleno[6,5-b]furan-2,6-dione
SMILES	C1=C(C2=CC3C(C(=O)OC3CC(=C2C1=O)C)C)C
Canonical_SMILES	C[C@@H]1C(=O)O[C@@H]2[C@@H]1C=C1C(=CC(=O)C1=C(C2)C)C
InChI	1/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,9,11,13H,5H2,1-3H3
InChI_3D	1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,9,11,13H,5H2,1-3H3/t9-,11+,13-/m0/s1
AuxInfo	1/0/N:13,14,15,1,9,2,5,6,11,3,10,7,12,4,8,16,17,18/rA:34cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d2;s3;d1s3;d4;s1s4;;s6;s2;s8s10;s9s10;s5;s6;s11;d7;d8;s8s12;s1;s2;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;2.5347,-.5681,0;1.6252,-.1385,0;1.3962,.8431,0;.7623,-.6595,0;2.0214,1.631,0;.3919,.9288,0;5.0616,.0312,0;3.0214,1.6323,0;3.438,-.1317,0;4.3089,-.6401,0;3.6524,.8536,0;.6774,-1.6559,0;1.5858,2.5312,0;5.6038,-1.8173,0;-.125,1.7849,0;6.0388,-.1813,0;4.6557,.9542,0;-.4869,-.1136,0;2.5369,-1.0681,0;2.9084,2.1194,0;3.4707,1.8518,0;3.0453,.1778,0;4.0131,-1.0432,0;3.9852,.4804,0;1.1756,-1.6983,0;.1792,-1.6134,0;.6349,-2.1541,0;1.1358,2.3134,0;2.0359,2.7489,0;1.3681,2.9812,0;5.9401,-1.4473,0;5.2675,-2.1872,0;5.9738,-2.1536,0;
Duplicates	ChEBI181262
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181262.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181262.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181262.sdf