CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4354 (1711)

Formula C₁₄H₁₄O₄

MW 246.26

InChIKey BGXFQDFSVDZUIW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 1.8674

PSA 59.67

MR 67.4488

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.74332

PM7_Total_Energy_ev -3089.52082

PM7_Electronic_Energy_ev -20002.64006

PM7_Dipole_Debye 8.31874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 258.1

PM7_COSMO_Volue_cubic_ang 283.75

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 3.048904299963508

OPENEYE_Name (3~{S})-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one

SMILES c1c2c(cc3c1CC(C(O3)(C)C)O)oc(=O)cc2

Canonical_SMILES O=c1ccc2c(o1)cc1c(c2)C[C@@H](C(O1)(C)C)O

InChI 1/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3

InChI_3D 1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3/t12-/m0/s1

AuxInfo 1/0/N:13,14,7,8,1,10,2,3,4,5,6,11,9,12,18,15,16,17/E:(1,2)/rA:32cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;s4;s10;s11;s12;s12;d9;s5s9;s6s12;s11;s1;s2;s7;s8;s10;s10;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;5.8156,1.6467,0;2.5999,1.0067,0;2.6033,-2.0045,0;.8679,1.0078,0;-.4337,.2487,0;4.019,.8914,0;4.6627,.8925,0;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;6.308,1.733,0;

Duplicates ChEBI4354;ChEBI167957_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4354.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4354.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4354.sdf

Formula	C₁₄H₁₄O₄
MW	246.26
InChIKey	BGXFQDFSVDZUIW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	1.8674
PSA	59.67
MR	67.4488
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.74332
PM7_Total_Energy_ev	-3089.52082
PM7_Electronic_Energy_ev	-20002.64006
PM7_Dipole_Debye	8.31874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	258.1
PM7_COSMO_Volue_cubic_ang	283.75
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	3.048904299963508
OPENEYE_Name	(3~{S})-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
SMILES	c1c2c(cc3c1CC(C(O3)(C)C)O)oc(=O)cc2
Canonical_SMILES	O=c1ccc2c(o1)cc1c(c2)C[C@@H](C(O1)(C)C)O
InChI	1/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3
InChI_3D	1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3/t12-/m0/s1
AuxInfo	1/0/N:13,14,7,8,1,10,2,3,4,5,6,11,9,12,18,15,16,17/E:(1,2)/rA:32cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;s4;s10;s11;s12;s12;d9;s5s9;s6s12;s11;s1;s2;s7;s8;s10;s10;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;5.8156,1.6467,0;2.5999,1.0067,0;2.6033,-2.0045,0;.8679,1.0078,0;-.4337,.2487,0;4.019,.8914,0;4.6627,.8925,0;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;6.308,1.733,0;
Duplicates	ChEBI4354;ChEBI167957_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4354.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4354.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4354.sdf