CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6695 (2981)

Formula C₁₄H₁₄O₄

MW 246.26

InChIKey FWYSBEAFFPBAQU-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 2

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 -126.5176

PM7_Total_Energy_ev -3089.31978

PM7_Electronic_Energy_ev -19610.46669

PM7_Dipole_Debye 8.1354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 263.5

PM7_COSMO_Volue_cubic_ang 286.51

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -5.0175

PM7_Electronigativity_ev 5.0175

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 3.068288391224863

OPENEYE_Name (2~{S})-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-7-one

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

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

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

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

AuxInfo 1/0/N:12,13,7,8,1,10,2,3,4,5,6,11,9,14,15,18,17,16/E:(1,2)/rA:32cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;s4;s10;;;s11s12s13;d9;s5s9;s6s11;s14;s1;s2;s7;s8;s10;s10;s11;s12;s12;s12;s13;s13;s13;s18;/rC:2.6096,-.5114,0;2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;.8635,-.5044,0;;.005,1.0056,0;4.4354,-.3289,0;5.0324,.4839,0;5.1136,1.8958,0;6.5255,1.8146,0;5.7789,1.1492,0;-.8597,1.5079,0;.8737,1.5068,0;4.4438,1.3027,0;6.4443,.4027,0;2.609,-1.0114,0;2.6098,2.0028,0;.8593,-1.0044,0;-.4343,-.2478,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;4.7403,1.5631,0;5.4869,2.2284,0;4.7809,2.2691,0;6.1928,2.1878,0;6.8582,1.4413,0;6.8988,2.1472,0;6.9339,.5042,0;

Duplicates ChEBI6695;ChEBI49080_s0;ChEBI132623

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6695.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6695.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6695.sdf

Formula	C₁₄H₁₄O₄
MW	246.26
InChIKey	FWYSBEAFFPBAQU-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	2
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	-126.5176
PM7_Total_Energy_ev	-3089.31978
PM7_Electronic_Energy_ev	-19610.46669
PM7_Dipole_Debye	8.1354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	263.5
PM7_COSMO_Volue_cubic_ang	286.51
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-5.0175
PM7_Electronigativity_ev	5.0175
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	3.068288391224863
OPENEYE_Name	(2~{S})-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-7-one
SMILES	c1c2c(cc3c1CC(O3)C(C)(C)O)oc(=O)cc2
Canonical_SMILES	O=c1ccc2c(o1)cc1c(c2)C[C@H](O1)C(O)(C)C
InChI	1/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3
InChI_3D	1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1
AuxInfo	1/0/N:12,13,7,8,1,10,2,3,4,5,6,11,9,14,15,18,17,16/E:(1,2)/rA:32cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;s4;s10;;;s11s12s13;d9;s5s9;s6s11;s14;s1;s2;s7;s8;s10;s10;s11;s12;s12;s12;s13;s13;s13;s18;/rC:2.6096,-.5114,0;2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;.8635,-.5044,0;;.005,1.0056,0;4.4354,-.3289,0;5.0324,.4839,0;5.1136,1.8958,0;6.5255,1.8146,0;5.7789,1.1492,0;-.8597,1.5079,0;.8737,1.5068,0;4.4438,1.3027,0;6.4443,.4027,0;2.609,-1.0114,0;2.6098,2.0028,0;.8593,-1.0044,0;-.4343,-.2478,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;4.7403,1.5631,0;5.4869,2.2284,0;4.7809,2.2691,0;6.1928,2.1878,0;6.8582,1.4413,0;6.8988,2.1472,0;6.9339,.5042,0;
Duplicates	ChEBI6695;ChEBI49080_s0;ChEBI132623
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6695.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6695.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6695.sdf