CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182214 (97430)

Formula C₁₆H₁₆O₅

MW 288.3

InChIKey QZUNAFWZEXJWGD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 2.9944

PSA 57.9

MR 79.589

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.3532

PM7_Total_Energy_ev -3655.97828

PM7_Electronic_Energy_ev -26014.15661

PM7_Dipole_Debye 7.58376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 295.68

PM7_COSMO_Volue_cubic_ang 334.86

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -5.004

PM7_Electronigativity_ev 5.004

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 3.1090161410479267

OPENEYE_Name 5,10-dimethoxy-2,2-dimethyl-pyrano[3,2-g]chromen-8-one

SMILES c12c(c(c3c(c1OC)C=CC(O3)(C)C)OC)oc(=O)cc2

Canonical_SMILES COc1c2C=CC(Oc2c(c2c1ccc(=O)o2)OC)(C)C

InChI 1/C16H16O5/c1-16(2)8-7-10-12(18-3)9-5-6-11(17)20-13(9)15(19-4)14(10)21-16/h5-8H,1-4H3

InChI_3D 1S/C16H16O5/c1-16(2)8-7-10-12(18-3)9-5-6-11(17)20-13(9)15(19-4)14(10)21-16/h5-8H,1-4H3

AuxInfo 1/0/N:13,14,15,16,7,9,8,10,1,2,11,5,3,4,6,12,17,20,21,18,19/E:(1,2)/rA:37nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s1;s2;d7;d8;s9;s10;s12;s12;;;d11;s3s11;s4s12;s5s15;s6s16;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:1.7358,0,0;3.4735,.0022,0;1.7371,-1.0056,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5045,0;.8679,.5078,0;4.3415,.5093,0;;5.2154,.0028,0;0,-1.0056,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;1.7292,2.7544,0;3.4684,-3.0053,0;-.8653,-1.5068,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.5965,2.2567,0;2.6028,-2.5045,0;.8679,1.0078,0;4.3406,1.0093,0;-.4337,.2487,0;5.6486,.2525,0;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;1.4803,2.3207,0;1.978,3.1881,0;1.2955,3.0032,0;3.7188,-2.5725,0;3.218,-3.4381,0;3.9012,-3.2557,0;

Duplicates ChEBI182214

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182214.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182214.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182214.sdf

Formula	C₁₆H₁₆O₅
MW	288.3
InChIKey	QZUNAFWZEXJWGD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	2.9944
PSA	57.9
MR	79.589
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.3532
PM7_Total_Energy_ev	-3655.97828
PM7_Electronic_Energy_ev	-26014.15661
PM7_Dipole_Debye	7.58376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	295.68
PM7_COSMO_Volue_cubic_ang	334.86
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-5.004
PM7_Electronigativity_ev	5.004
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	3.1090161410479267
OPENEYE_Name	5,10-dimethoxy-2,2-dimethyl-pyrano[3,2-g]chromen-8-one
SMILES	c12c(c(c3c(c1OC)C=CC(O3)(C)C)OC)oc(=O)cc2
Canonical_SMILES	COc1c2C=CC(Oc2c(c2c1ccc(=O)o2)OC)(C)C
InChI	1/C16H16O5/c1-16(2)8-7-10-12(18-3)9-5-6-11(17)20-13(9)15(19-4)14(10)21-16/h5-8H,1-4H3
InChI_3D	1S/C16H16O5/c1-16(2)8-7-10-12(18-3)9-5-6-11(17)20-13(9)15(19-4)14(10)21-16/h5-8H,1-4H3
AuxInfo	1/0/N:13,14,15,16,7,9,8,10,1,2,11,5,3,4,6,12,17,20,21,18,19/E:(1,2)/rA:37nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s1;s2;d7;d8;s9;s10;s12;s12;;;d11;s3s11;s4s12;s5s15;s6s16;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:1.7358,0,0;3.4735,.0022,0;1.7371,-1.0056,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5045,0;.8679,.5078,0;4.3415,.5093,0;;5.2154,.0028,0;0,-1.0056,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;1.7292,2.7544,0;3.4684,-3.0053,0;-.8653,-1.5068,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.5965,2.2567,0;2.6028,-2.5045,0;.8679,1.0078,0;4.3406,1.0093,0;-.4337,.2487,0;5.6486,.2525,0;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;1.4803,2.3207,0;1.978,3.1881,0;1.2955,3.0032,0;3.7188,-2.5725,0;3.218,-3.4381,0;3.9012,-3.2557,0;
Duplicates	ChEBI182214
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182214.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182214.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182214.sdf