CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196422 (2539211)

Formula C₁₄H₁₄O₄

MW 246.26

InChIKey GHLXOGGOMAGDQS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.6022

PSA 59.67

MR 68.31

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.01296

PM7_Total_Energy_ev -3089.69729

PM7_Electronic_Energy_ev -19766.96849

PM7_Dipole_Debye 6.27195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 259.87

PM7_COSMO_Volue_cubic_ang 282.88

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -4.8945

PM7_Electronigativity_ev 4.8945

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 2.9978889062695533

OPENEYE_Name 7-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one

SMILES c1c2c(cc3c1CCC(O3)(C)C)oc(=O)c(c2)O

Canonical_SMILES O=c1oc2cc3OC(C)(C)CCc3cc2cc1O

InChI 1/C14H14O4/c1-14(2)4-3-8-5-9-6-10(15)13(16)17-11(9)7-12(8)18-14/h5-7,15H,3-4H2,1-2H3

InChI_3D 1S/C14H14O4/c1-14(2)4-3-8-5-9-6-10(15)13(16)17-11(9)7-12(8)18-14/h5-7,15H,3-4H2,1-2H3

AuxInfo 1/0/N:13,14,10,11,1,7,2,4,3,8,5,6,9,12,18,15,16,17/E:(1,2)/rA:32nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;s4;s10;s11;s12;s12;d9;s5s9;s6s12;s8;s1;s2;s7;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s18;/rC:2.6012,.5067,0;2.6038,-1.5045,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0056,0;3.4738,-1.0059,0;.8679,.5078,0;;0,-1.0056,0;4.3415,.5093,0;5.2154,.0028,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;-.8653,-1.5068,0;.8679,-1.5034,0;4.3422,-1.5069,0;-.8675,.4975,0;2.5999,1.0067,0;2.6033,-2.0045,0;.8679,1.0078,0;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;-1.2998,.2462,0;

Duplicates CHEMBL5196422

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196422.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196422.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196422.sdf

Formula	C₁₄H₁₄O₄
MW	246.26
InChIKey	GHLXOGGOMAGDQS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.6022
PSA	59.67
MR	68.31
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.01296
PM7_Total_Energy_ev	-3089.69729
PM7_Electronic_Energy_ev	-19766.96849
PM7_Dipole_Debye	6.27195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	259.87
PM7_COSMO_Volue_cubic_ang	282.88
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-4.8945
PM7_Electronigativity_ev	4.8945
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	2.9978889062695533
OPENEYE_Name	7-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
SMILES	c1c2c(cc3c1CCC(O3)(C)C)oc(=O)c(c2)O
Canonical_SMILES	O=c1oc2cc3OC(C)(C)CCc3cc2cc1O
InChI	1/C14H14O4/c1-14(2)4-3-8-5-9-6-10(15)13(16)17-11(9)7-12(8)18-14/h5-7,15H,3-4H2,1-2H3
InChI_3D	1S/C14H14O4/c1-14(2)4-3-8-5-9-6-10(15)13(16)17-11(9)7-12(8)18-14/h5-7,15H,3-4H2,1-2H3
AuxInfo	1/0/N:13,14,10,11,1,7,2,4,3,8,5,6,9,12,18,15,16,17/E:(1,2)/rA:32nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;s4;s10;s11;s12;s12;d9;s5s9;s6s12;s8;s1;s2;s7;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s18;/rC:2.6012,.5067,0;2.6038,-1.5045,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0056,0;3.4738,-1.0059,0;.8679,.5078,0;;0,-1.0056,0;4.3415,.5093,0;5.2154,.0028,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;-.8653,-1.5068,0;.8679,-1.5034,0;4.3422,-1.5069,0;-.8675,.4975,0;2.5999,1.0067,0;2.6033,-2.0045,0;.8679,1.0078,0;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;-1.2998,.2462,0;
Duplicates	CHEMBL5196422
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196422.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196422.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196422.sdf