CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2108 (464)

Formula C₁₆H₁₆O₄

MW 272.3

InChIKey KADZFFQFRJPWDH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.2942

PSA 48.67

MR 78.063

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.48436

PM7_Total_Energy_ev -3361.56607

PM7_Electronic_Energy_ev -23416.36252

PM7_Dipole_Debye 5.50473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 289.29

PM7_COSMO_Volue_cubic_ang 319.92

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -4.777

PM7_Electronigativity_ev 4.777

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 2.7296326555023924

OPENEYE_Name 5-methoxy-2,8,8-trimethyl-pyrano[2,3-h]chromen-4-one

SMILES c1c2c(c3c(c1OC)c(=O)cc(o3)C)C=CC(O2)(C)C

Canonical_SMILES COc1cc2OC(C)(C)C=Cc2c2c1c(=O)cc(o2)C

InChI 1/C16H16O4/c1-9-7-11(17)14-13(18-4)8-12-10(15(14)19-9)5-6-16(2,3)20-12/h5-8H,1-4H3

InChI_3D 1S/C16H16O4/c1-9-7-11(17)14-13(18-4)8-12-10(15(14)19-9)5-6-16(2,3)20-12/h5-8H,1-4H3

AuxInfo 1/0/N:13,14,15,16,7,9,8,1,11,2,10,4,6,3,5,12,17,20,18,19/E:(2,3)/rA:36nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;s2;;d7;s3s8;d8;s9;s11;s12;s12;;d10;s5s11;s4s12;s6s16;s1;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:3.0288,1.7326,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;2.0203,1.7335,0;3.5212,-.8973,0;;4.5328,-.9029,0;.5098,.866,0;.4981,-.8737,0;5.0414,-.0275,0;-.3868,-2.3835,0;6.3865,1.092,0;6.3782,-1.1569,0;2.0259,3.4655,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;1.5231,2.6011,0;3.2806,2.1646,0;3.2694,-1.3293,0;-.5,.0035,0;4.781,-1.3369,0;.0446,-2.6363,0;-.8182,-2.1307,0;-.6396,-2.8149,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;2.4581,3.2142,0;2.2773,3.8977,0;1.5937,3.7169,0;

Duplicates ChEBI2108

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2108.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2108.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2108.sdf

Formula	C₁₆H₁₆O₄
MW	272.3
InChIKey	KADZFFQFRJPWDH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.2942
PSA	48.67
MR	78.063
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.48436
PM7_Total_Energy_ev	-3361.56607
PM7_Electronic_Energy_ev	-23416.36252
PM7_Dipole_Debye	5.50473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	289.29
PM7_COSMO_Volue_cubic_ang	319.92
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-4.777
PM7_Electronigativity_ev	4.777
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	2.7296326555023924
OPENEYE_Name	5-methoxy-2,8,8-trimethyl-pyrano[2,3-h]chromen-4-one
SMILES	c1c2c(c3c(c1OC)c(=O)cc(o3)C)C=CC(O2)(C)C
Canonical_SMILES	COc1cc2OC(C)(C)C=Cc2c2c1c(=O)cc(o2)C
InChI	1/C16H16O4/c1-9-7-11(17)14-13(18-4)8-12-10(15(14)19-9)5-6-16(2,3)20-12/h5-8H,1-4H3
InChI_3D	1S/C16H16O4/c1-9-7-11(17)14-13(18-4)8-12-10(15(14)19-9)5-6-16(2,3)20-12/h5-8H,1-4H3
AuxInfo	1/0/N:13,14,15,16,7,9,8,1,11,2,10,4,6,3,5,12,17,20,18,19/E:(2,3)/rA:36nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;s2;;d7;s3s8;d8;s9;s11;s12;s12;;d10;s5s11;s4s12;s6s16;s1;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:3.0288,1.7326,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;2.0203,1.7335,0;3.5212,-.8973,0;;4.5328,-.9029,0;.5098,.866,0;.4981,-.8737,0;5.0414,-.0275,0;-.3868,-2.3835,0;6.3865,1.092,0;6.3782,-1.1569,0;2.0259,3.4655,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;1.5231,2.6011,0;3.2806,2.1646,0;3.2694,-1.3293,0;-.5,.0035,0;4.781,-1.3369,0;.0446,-2.6363,0;-.8182,-2.1307,0;-.6396,-2.8149,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;2.4581,3.2142,0;2.2773,3.8977,0;1.5937,3.7169,0;
Duplicates	ChEBI2108
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2108.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2108.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2108.sdf