CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6133 (2703)

Formula C₁₄H₁₂O₅

MW 260.25

InChIKey HSMPDPBYAYSOBC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 2.8648

PSA 61.81

MR 70.206

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.45928

PM7_Total_Energy_ev -3355.59403

PM7_Electronic_Energy_ev -21917.41704

PM7_Dipole_Debye 4.71194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 264.06

PM7_COSMO_Volue_cubic_ang 286.29

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 7.778

PM7_Global_Hardness_ev 3.889

PM7_Global_Softness_ev 0.2571355104139882

PM7_Chemical_Potential_ev -4.594

PM7_Electronigativity_ev 4.594

PM7_Back_Donation_Energy_ev -0.97225

PM7_Electrophilicity_ev 2.7134013885317563

OPENEYE_Name 4,9-dimethoxy-7-methyl-furo[3,2-g]chromen-5-one

SMILES c1coc2c1c(c3c(c2OC)oc(cc3=O)C)OC

Canonical_SMILES COc1c2c(=O)cc(oc2c(c2c1cco2)OC)C

InChI 1/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3

InChI_3D 1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3

AuxInfo 1/0/N:12,13,14,1,2,9,11,3,10,4,7,5,6,8,15,18,19,16,17/rA:31nCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;;d3;s4;s3d4;s5d6;;s4s9;d9;s11;;;d10;s2s5;s6s11;s7s13;s8s14;s1;s2;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:4.4354,-.3289,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;2.6103,1.5028,0;;.8635,-.5044,0;.005,1.0056,0;-.8597,1.5079,0;3.474,-2.0124,0;1.7428,3.0019,0;.8552,-1.5044,0;4.4438,1.3027,0;.8737,1.5068,0;2.6085,-1.5114,0;2.6093,2.5028,0;4.5875,-.8052,0;5.5324,.4813,0;-.4343,-.2478,0;-1.1108,1.0755,0;-1.2921,1.759,0;-.6086,1.9402,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;1.4932,2.5687,0;1.9923,3.4352,0;1.3095,3.2515,0;

Duplicates ChEBI6133

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6133.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6133.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6133.sdf

Formula	C₁₄H₁₂O₅
MW	260.25
InChIKey	HSMPDPBYAYSOBC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	2.8648
PSA	61.81
MR	70.206
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.45928
PM7_Total_Energy_ev	-3355.59403
PM7_Electronic_Energy_ev	-21917.41704
PM7_Dipole_Debye	4.71194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	264.06
PM7_COSMO_Volue_cubic_ang	286.29
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	7.778
PM7_Global_Hardness_ev	3.889
PM7_Global_Softness_ev	0.2571355104139882
PM7_Chemical_Potential_ev	-4.594
PM7_Electronigativity_ev	4.594
PM7_Back_Donation_Energy_ev	-0.97225
PM7_Electrophilicity_ev	2.7134013885317563
OPENEYE_Name	4,9-dimethoxy-7-methyl-furo[3,2-g]chromen-5-one
SMILES	c1coc2c1c(c3c(c2OC)oc(cc3=O)C)OC
Canonical_SMILES	COc1c2c(=O)cc(oc2c(c2c1cco2)OC)C
InChI	1/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3
InChI_3D	1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3
AuxInfo	1/0/N:12,13,14,1,2,9,11,3,10,4,7,5,6,8,15,18,19,16,17/rA:31nCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;;d3;s4;s3d4;s5d6;;s4s9;d9;s11;;;d10;s2s5;s6s11;s7s13;s8s14;s1;s2;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:4.4354,-.3289,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;2.6103,1.5028,0;;.8635,-.5044,0;.005,1.0056,0;-.8597,1.5079,0;3.474,-2.0124,0;1.7428,3.0019,0;.8552,-1.5044,0;4.4438,1.3027,0;.8737,1.5068,0;2.6085,-1.5114,0;2.6093,2.5028,0;4.5875,-.8052,0;5.5324,.4813,0;-.4343,-.2478,0;-1.1108,1.0755,0;-1.2921,1.759,0;-.6086,1.9402,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;1.4932,2.5687,0;1.9923,3.4352,0;1.3095,3.2515,0;
Duplicates	ChEBI6133
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6133.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6133.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6133.sdf