CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2336 (556)

Formula C₁₆H₁₆O₄

MW 272.3

InChIKey PZZDIQYEWIHAEX-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 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.9173

PSA 52.6

MR 73.779

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.16551

PM7_Total_Energy_ev -3361.55748

PM7_Electronic_Energy_ev -23610.03162

PM7_Dipole_Debye 1.02387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.52

PM7_LUMO_Energy_ev -1.544

PM7_COSMO_Area_square_ang 282.03

PM7_COSMO_Volue_cubic_ang 316.09

PM7_Electron_Affinity_ev 1.544

PM7_Ionization_Energy_ev 9.52

PM7_Energy_Gap_ev 7.976

PM7_Global_Hardness_ev 3.988

PM7_Global_Softness_ev 0.25075225677031093

PM7_Chemical_Potential_ev -5.532

PM7_Electronigativity_ev 5.532

PM7_Back_Donation_Energy_ev -0.997

PM7_Electrophilicity_ev 3.836888665997994

OPENEYE_Name 9-methoxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione

SMILES c1cc2c(c(c1)OC)C(=O)C3=C(C2=O)CCC(O3)(C)C

Canonical_SMILES COc1cccc2c1C(=O)C1=C(C2=O)CCC(O1)(C)C

InChI 1/C16H16O4/c1-16(2)8-7-10-13(17)9-5-4-6-11(19-3)12(9)14(18)15(10)20-16/h4-6H,7-8H2,1-3H3

InChI_3D 1S/C16H16O4/c1-16(2)8-7-10-13(17)9-5-4-6-11(19-3)12(9)14(18)15(10)20-16/h4-6H,7-8H2,1-3H3

AuxInfo 1/0/N:14,15,16,1,2,3,11,12,4,9,6,5,7,8,10,13,17,18,20,19/E:(1,2)/rA:36nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8d9;s9;s11;s12;s13;s13;;d7;d8;s10s13;s6s16;s1;s2;s3;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;.8679,.5078,0;0,-1.0056,0;1.7358,0,0;1.7371,-1.0056,0;.8679,-1.5034,0;2.6012,.5067,0;2.6038,-1.5045,0;3.4735,.0022,0;3.4738,-1.0059,0;4.3415,.5093,0;5.2154,.0028,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;.0014,-3.0031,0;2.5985,1.5067,0;2.6028,-2.5045,0;4.3422,-1.5069,0;.8676,-2.5034,0;-.4337,.2487,0;.8679,1.0078,0;-.4327,-1.2562,0;4.019,.8914,0;4.6627,.8925,0;5.3869,.4725,0;5.7078,-.0842,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;-.2485,-2.57,0;-.4317,-3.253,0;.2513,-3.4362,0;

Duplicates ChEBI2336

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2336.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2336.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2336.sdf

Formula	C₁₆H₁₆O₄
MW	272.3
InChIKey	PZZDIQYEWIHAEX-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	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.9173
PSA	52.6
MR	73.779
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.16551
PM7_Total_Energy_ev	-3361.55748
PM7_Electronic_Energy_ev	-23610.03162
PM7_Dipole_Debye	1.02387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.52
PM7_LUMO_Energy_ev	-1.544
PM7_COSMO_Area_square_ang	282.03
PM7_COSMO_Volue_cubic_ang	316.09
PM7_Electron_Affinity_ev	1.544
PM7_Ionization_Energy_ev	9.52
PM7_Energy_Gap_ev	7.976
PM7_Global_Hardness_ev	3.988
PM7_Global_Softness_ev	0.25075225677031093
PM7_Chemical_Potential_ev	-5.532
PM7_Electronigativity_ev	5.532
PM7_Back_Donation_Energy_ev	-0.997
PM7_Electrophilicity_ev	3.836888665997994
OPENEYE_Name	9-methoxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
SMILES	c1cc2c(c(c1)OC)C(=O)C3=C(C2=O)CCC(O3)(C)C
Canonical_SMILES	COc1cccc2c1C(=O)C1=C(C2=O)CCC(O1)(C)C
InChI	1/C16H16O4/c1-16(2)8-7-10-13(17)9-5-4-6-11(19-3)12(9)14(18)15(10)20-16/h4-6H,7-8H2,1-3H3
InChI_3D	1S/C16H16O4/c1-16(2)8-7-10-13(17)9-5-4-6-11(19-3)12(9)14(18)15(10)20-16/h4-6H,7-8H2,1-3H3
AuxInfo	1/0/N:14,15,16,1,2,3,11,12,4,9,6,5,7,8,10,13,17,18,20,19/E:(1,2)/rA:36nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8d9;s9;s11;s12;s13;s13;;d7;d8;s10s13;s6s16;s1;s2;s3;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;.8679,.5078,0;0,-1.0056,0;1.7358,0,0;1.7371,-1.0056,0;.8679,-1.5034,0;2.6012,.5067,0;2.6038,-1.5045,0;3.4735,.0022,0;3.4738,-1.0059,0;4.3415,.5093,0;5.2154,.0028,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;.0014,-3.0031,0;2.5985,1.5067,0;2.6028,-2.5045,0;4.3422,-1.5069,0;.8676,-2.5034,0;-.4337,.2487,0;.8679,1.0078,0;-.4327,-1.2562,0;4.019,.8914,0;4.6627,.8925,0;5.3869,.4725,0;5.7078,-.0842,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;-.2485,-2.57,0;-.4317,-3.253,0;.2513,-3.4362,0;
Duplicates	ChEBI2336
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2336.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2336.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2336.sdf