CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184227 (98957)

Formula C₁₈H₁₀O₅

MW 306.27

InChIKey UTMHQTAESOETQZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

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 3.53

logP 3.7777

PSA 57.9

MR 81.6545

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.51006

PM7_Total_Energy_ev -3818.99702

PM7_Electronic_Energy_ev -25359.12475

PM7_Dipole_Debye 3.02301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -1.268

PM7_COSMO_Area_square_ang 303.74

PM7_COSMO_Volue_cubic_ang 327.78

PM7_Electron_Affinity_ev 1.268

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -5.054

PM7_Electronigativity_ev 5.054

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 3.373338087691495

OPENEYE_Name (2~{Z})-2-(1,3-benzodioxol-5-ylmethylene)furo[2,3-g]benzofuran-3-one

SMILES c1cc2c(cco2)c3c1C(=O)C(=Cc4ccc5c(c4)OCO5)O3

Canonical_SMILES O=C1/C(=C/c2ccc3c(c2)OCO3)/Oc2c1ccc1c2cco1

InChI 1/C18H10O5/c19-17-12-2-4-13-11(5-6-20-13)18(12)23-16(17)8-10-1-3-14-15(7-10)22-9-21-14/h1-8H,9H2

InChI_3D 1S/C18H10O5/c19-17-12-2-4-13-11(5-6-20-13)18(12)23-16(17)8-10-1-3-14-15(7-10)22-9-21-14/h1-8H,9H2/b16-8-

AuxInfo 1/0/N:2,1,4,3,5,7,6,17,18,10,8,9,11,12,13,16,15,14,19,20,22,23,21/rA:33nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2;;;d5;s5;s1;s2d6;s3d8;s4;s6d12;s8d9;s9;s15;s10w16;;d15;s7s11;s14s16;s12s18;s13s18;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;/rC:2.5923,2.0818,0;5.9218,-2.0088,0;1.584,2.0818,0;5.9262,-3.0145,0;.9156,-.4022,0;4.1855,-2.0062,0;;1.5812,.3442,0;3.0937,1.2078,0;5.0514,-1.5047,0;1.077,1.2078,0;5.0517,-3.511,0;4.1802,-3.0063,0;2.5895,.3345,0;4.0799,.9981,0;4.1854,-.0047,0;5.0514,-.5047,0;3.8391,-4.5997,0;4.823,1.6672,0;.0999,.9951,0;3.2641,-.4148,0;4.8408,-4.4957,0;3.4308,-3.679,0;2.8429,2.5145,0;6.3544,-1.7581,0;1.3344,2.5151,0;6.3589,-3.2651,0;1.0219,-.8908,0;3.753,-1.7554,0;-.4318,-.2521,0;5.4844,-.2547,0;3.9425,-5.0889,0;3.3634,-4.7536,0;

Duplicates ChEBI184227

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184227.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184227.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184227.sdf

Formula	C₁₈H₁₀O₅
MW	306.27
InChIKey	UTMHQTAESOETQZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
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	3.53
logP	3.7777
PSA	57.9
MR	81.6545
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.51006
PM7_Total_Energy_ev	-3818.99702
PM7_Electronic_Energy_ev	-25359.12475
PM7_Dipole_Debye	3.02301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-1.268
PM7_COSMO_Area_square_ang	303.74
PM7_COSMO_Volue_cubic_ang	327.78
PM7_Electron_Affinity_ev	1.268
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-5.054
PM7_Electronigativity_ev	5.054
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	3.373338087691495
OPENEYE_Name	(2~{Z})-2-(1,3-benzodioxol-5-ylmethylene)furo[2,3-g]benzofuran-3-one
SMILES	c1cc2c(cco2)c3c1C(=O)C(=Cc4ccc5c(c4)OCO5)O3
Canonical_SMILES	O=C1/C(=C/c2ccc3c(c2)OCO3)/Oc2c1ccc1c2cco1
InChI	1/C18H10O5/c19-17-12-2-4-13-11(5-6-20-13)18(12)23-16(17)8-10-1-3-14-15(7-10)22-9-21-14/h1-8H,9H2
InChI_3D	1S/C18H10O5/c19-17-12-2-4-13-11(5-6-20-13)18(12)23-16(17)8-10-1-3-14-15(7-10)22-9-21-14/h1-8H,9H2/b16-8-
AuxInfo	1/0/N:2,1,4,3,5,7,6,17,18,10,8,9,11,12,13,16,15,14,19,20,22,23,21/rA:33nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2;;;d5;s5;s1;s2d6;s3d8;s4;s6d12;s8d9;s9;s15;s10w16;;d15;s7s11;s14s16;s12s18;s13s18;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;/rC:2.5923,2.0818,0;5.9218,-2.0088,0;1.584,2.0818,0;5.9262,-3.0145,0;.9156,-.4022,0;4.1855,-2.0062,0;;1.5812,.3442,0;3.0937,1.2078,0;5.0514,-1.5047,0;1.077,1.2078,0;5.0517,-3.511,0;4.1802,-3.0063,0;2.5895,.3345,0;4.0799,.9981,0;4.1854,-.0047,0;5.0514,-.5047,0;3.8391,-4.5997,0;4.823,1.6672,0;.0999,.9951,0;3.2641,-.4148,0;4.8408,-4.4957,0;3.4308,-3.679,0;2.8429,2.5145,0;6.3544,-1.7581,0;1.3344,2.5151,0;6.3589,-3.2651,0;1.0219,-.8908,0;3.753,-1.7554,0;-.4318,-.2521,0;5.4844,-.2547,0;3.9425,-5.0889,0;3.3634,-4.7536,0;
Duplicates	ChEBI184227
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184227.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184227.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184227.sdf