CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10073 (4630)

Formula C₁₄H₁₂O₃

MW 228.25

InChIKey QOTBQNVNUBKJMS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 2.9772

PSA 39.44

MR 66.605

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.10465

PM7_Total_Energy_ev -2766.75536

PM7_Electronic_Energy_ev -17107.63956

PM7_Dipole_Debye 6.84692

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 248.5

PM7_COSMO_Volue_cubic_ang 267.39

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -4.986

PM7_Electronigativity_ev 4.986

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 3.1036449438202247

OPENEYE_Name 2,2-dimethylpyrano[3,2-g]chromen-8-one

SMILES c1c2c(cc3c1C=CC(O3)(C)C)oc(=O)cc2

Canonical_SMILES CC1(C)C=Cc2c(O1)cc1c(c2)ccc(=O)o1

InChI 1/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3

InChI_3D 1S/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3

AuxInfo 1/0/N:13,14,7,9,8,10,1,2,3,4,5,6,11,12,15,16,17/E:(1,2)/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;s4;d7;d8;s9;s10;s12;s12;d11;s5s11;s6s12;s1;s2;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;/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;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;-.8653,-1.5068,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.5999,1.0067,0;2.6033,-2.0045,0;.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;

Duplicates ChEBI10073

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10073.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10073.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10073.sdf

Formula	C₁₄H₁₂O₃
MW	228.25
InChIKey	QOTBQNVNUBKJMS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	2.9772
PSA	39.44
MR	66.605
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.10465
PM7_Total_Energy_ev	-2766.75536
PM7_Electronic_Energy_ev	-17107.63956
PM7_Dipole_Debye	6.84692
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	248.5
PM7_COSMO_Volue_cubic_ang	267.39
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-4.986
PM7_Electronigativity_ev	4.986
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	3.1036449438202247
OPENEYE_Name	2,2-dimethylpyrano[3,2-g]chromen-8-one
SMILES	c1c2c(cc3c1C=CC(O3)(C)C)oc(=O)cc2
Canonical_SMILES	CC1(C)C=Cc2c(O1)cc1c(c2)ccc(=O)o1
InChI	1/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3
InChI_3D	1S/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3
AuxInfo	1/0/N:13,14,7,9,8,10,1,2,3,4,5,6,11,12,15,16,17/E:(1,2)/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;s4;d7;d8;s9;s10;s12;s12;d11;s5s11;s6s12;s1;s2;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;/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;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;-.8653,-1.5068,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.5999,1.0067,0;2.6033,-2.0045,0;.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;
Duplicates	ChEBI10073
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10073.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10073.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10073.sdf