CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3572 (1382)

Formula C₁₆H₁₄O₃

MW 254.28

InChIKey FYCCCUNGXGKNJV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 2

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 3.84

logP 4.0028

PSA 43.35

MR 75.859

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.02239

PM7_Total_Energy_ev -3038.16018

PM7_Electronic_Energy_ev -20246.88771

PM7_Dipole_Debye 4.92691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.205

PM7_LUMO_Energy_ev -1.126

PM7_COSMO_Area_square_ang 272.87

PM7_COSMO_Volue_cubic_ang 306.48

PM7_Electron_Affinity_ev 1.126

PM7_Ionization_Energy_ev 9.205

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -5.1655

PM7_Electronigativity_ev 5.1655

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 3.3026847691545984

OPENEYE_Name 6-(1,1-dimethylallyl)furo[3,2-g]chromen-7-one

SMILES c1coc2c1cc3c(c2)oc(=O)c(c3)C(C=C)(C)C

Canonical_SMILES C=CC(c1cc2cc3ccoc3cc2oc1=O)(C)C

InChI 1/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3

InChI_3D 1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3

AuxInfo 1/0/N:12,14,15,13,1,4,2,9,3,5,6,10,7,8,11,16,17,18,19/E:(2,3)/rA:33nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;d1;s1d2;s2;d3s5;s3d6;s6;d9;s10;;d12;;;s10s13s14s15;d11;s4s7;s8s11;s1;s2;s3;s4;s9;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:4.4354,-.3289,0;2.6096,-.5114,0;2.6103,1.5028,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;.8635,-.5044,0;;.005,1.0056,0;-2.3935,-2.363,0;-2.3884,-1.363,0;-2.0156,.0011,0;-1.0243,-1.7359,0;-1.5199,-.8674,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;4.5875,-.8052,0;2.609,-1.0114,0;2.6098,2.0028,0;5.5324,.4813,0;.8593,-1.0044,0;-2.8277,-2.6108,0;-1.9617,-2.6152,0;-2.8202,-1.1108,0;-1.5813,.249,0;-2.4498,-.2467,0;-2.2634,.4354,0;-1.4585,-1.9837,0;-.59,-1.4881,0;-.7765,-2.1702,0;

Duplicates ChEBI3572

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3572.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3572.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3572.sdf

Formula	C₁₆H₁₄O₃
MW	254.28
InChIKey	FYCCCUNGXGKNJV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	2
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	3.84
logP	4.0028
PSA	43.35
MR	75.859
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.02239
PM7_Total_Energy_ev	-3038.16018
PM7_Electronic_Energy_ev	-20246.88771
PM7_Dipole_Debye	4.92691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.205
PM7_LUMO_Energy_ev	-1.126
PM7_COSMO_Area_square_ang	272.87
PM7_COSMO_Volue_cubic_ang	306.48
PM7_Electron_Affinity_ev	1.126
PM7_Ionization_Energy_ev	9.205
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-5.1655
PM7_Electronigativity_ev	5.1655
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	3.3026847691545984
OPENEYE_Name	6-(1,1-dimethylallyl)furo[3,2-g]chromen-7-one
SMILES	c1coc2c1cc3c(c2)oc(=O)c(c3)C(C=C)(C)C
Canonical_SMILES	C=CC(c1cc2cc3ccoc3cc2oc1=O)(C)C
InChI	1/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3
InChI_3D	1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3
AuxInfo	1/0/N:12,14,15,13,1,4,2,9,3,5,6,10,7,8,11,16,17,18,19/E:(2,3)/rA:33nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;d1;s1d2;s2;d3s5;s3d6;s6;d9;s10;;d12;;;s10s13s14s15;d11;s4s7;s8s11;s1;s2;s3;s4;s9;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:4.4354,-.3289,0;2.6096,-.5114,0;2.6103,1.5028,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;.8635,-.5044,0;;.005,1.0056,0;-2.3935,-2.363,0;-2.3884,-1.363,0;-2.0156,.0011,0;-1.0243,-1.7359,0;-1.5199,-.8674,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;4.5875,-.8052,0;2.609,-1.0114,0;2.6098,2.0028,0;5.5324,.4813,0;.8593,-1.0044,0;-2.8277,-2.6108,0;-1.9617,-2.6152,0;-2.8202,-1.1108,0;-1.5813,.249,0;-2.4498,-.2467,0;-2.2634,.4354,0;-1.4585,-1.9837,0;-.59,-1.4881,0;-.7765,-2.1702,0;
Duplicates	ChEBI3572
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3572.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3572.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3572.sdf