CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191977 (2534332)

Formula C₁₆H₁₆O₅

MW 288.3

InChIKey PRGXSNKRPDTQDW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.4781

PSA 68.9

MR 79.2248

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.30062

PM7_Total_Energy_ev -3656.44614

PM7_Electronic_Energy_ev -25457.86646

PM7_Dipole_Debye 3.18981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 298.02

PM7_COSMO_Volue_cubic_ang 329.73

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -4.7795

PM7_Electronigativity_ev 4.7795

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 2.7612257040976673

OPENEYE_Name 8-(hydroxymethyl)-5-methoxy-2,2-dimethyl-pyrano[3,2-g]chromen-6-one

SMILES c1c2c(c(c3c1oc(cc3=O)CO)OC)C=CC(O2)(C)C

Canonical_SMILES COc1c2C=CC(Oc2cc2c1c(=O)cc(o2)CO)(C)C

InChI 1/C16H16O5/c1-16(2)5-4-10-12(21-16)7-13-14(15(10)19-3)11(18)6-9(8-17)20-13/h4-7,17H,8H2,1-3H3

InChI_3D 1S/C16H16O5/c1-16(2)5-4-10-12(21-16)7-13-14(15(10)19-3)11(18)6-9(8-17)20-13/h4-7,17H,8H2,1-3H3

AuxInfo 1/0/N:13,14,15,7,9,8,1,16,11,2,10,4,5,3,6,12,20,17,21,18,19/E:(1,2)/rA:37nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s2;;d7;s3s8;d8;s9;s12;s12;;s11;d10;s5s11;s4s12;s16;s6s15;s1;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;/rC:2.6038,-1.5045,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0056,0;2.6012,.5067,0;4.3415,.5093,0;;5.2154,.0028,0;.8679,.5078,0;0,-1.0056,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;3.4612,2.759,0;-.8653,-1.5068,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-1.7306,-2.0081,0;2.5965,2.2567,0;2.6033,-2.0045,0;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;3.7124,2.3267,0;3.2101,3.1913,0;3.8936,3.0102,0;-.6147,-1.9395,0;-1.1159,-1.0742,0;-1.7299,-2.5081,0;

Duplicates CHEMBL5191977

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191977.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191977.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191977.sdf

Formula	C₁₆H₁₆O₅
MW	288.3
InChIKey	PRGXSNKRPDTQDW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.4781
PSA	68.9
MR	79.2248
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.30062
PM7_Total_Energy_ev	-3656.44614
PM7_Electronic_Energy_ev	-25457.86646
PM7_Dipole_Debye	3.18981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	298.02
PM7_COSMO_Volue_cubic_ang	329.73
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-4.7795
PM7_Electronigativity_ev	4.7795
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	2.7612257040976673
OPENEYE_Name	8-(hydroxymethyl)-5-methoxy-2,2-dimethyl-pyrano[3,2-g]chromen-6-one
SMILES	c1c2c(c(c3c1oc(cc3=O)CO)OC)C=CC(O2)(C)C
Canonical_SMILES	COc1c2C=CC(Oc2cc2c1c(=O)cc(o2)CO)(C)C
InChI	1/C16H16O5/c1-16(2)5-4-10-12(21-16)7-13-14(15(10)19-3)11(18)6-9(8-17)20-13/h4-7,17H,8H2,1-3H3
InChI_3D	1S/C16H16O5/c1-16(2)5-4-10-12(21-16)7-13-14(15(10)19-3)11(18)6-9(8-17)20-13/h4-7,17H,8H2,1-3H3
AuxInfo	1/0/N:13,14,15,7,9,8,1,16,11,2,10,4,5,3,6,12,20,17,21,18,19/E:(1,2)/rA:37nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s2;;d7;s3s8;d8;s9;s12;s12;;s11;d10;s5s11;s4s12;s16;s6s15;s1;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;/rC:2.6038,-1.5045,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0056,0;2.6012,.5067,0;4.3415,.5093,0;;5.2154,.0028,0;.8679,.5078,0;0,-1.0056,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;3.4612,2.759,0;-.8653,-1.5068,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-1.7306,-2.0081,0;2.5965,2.2567,0;2.6033,-2.0045,0;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;3.7124,2.3267,0;3.2101,3.1913,0;3.8936,3.0102,0;-.6147,-1.9395,0;-1.1159,-1.0742,0;-1.7299,-2.5081,0;
Duplicates	CHEMBL5191977
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191977.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191977.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191977.sdf