CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8617 (3870)

Formula C₁₉H₁₆O₆

MW 340.33

InChIKey BBNDPXOGORGETN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 2.7528

PSA 81.43

MR 91.279

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.08799

PM7_Total_Energy_ev -4319.01284

PM7_Electronic_Energy_ev -32239.92181

PM7_Dipole_Debye 4.89335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 332.22

PM7_COSMO_Volue_cubic_ang 376.82

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -5.0455

PM7_Electronigativity_ev 5.0455

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 3.1155391322971484

OPENEYE_Name (2~{R})-10-hydroxy-5-methoxy-2-[(2~{R})-2-methyloxiran-2-yl]-1,2-dihydrofuro[2,3-c]xanthen-6-one

SMILES c1cc2c(c(c1)O)oc3c(c2=O)c(cc4c3CC(O4)C5(CO5)C)OC

Canonical_SMILES COc1cc2O[C@H](Cc2c2c1c(=O)c1c(o2)c(O)ccc1)[C@@]1(C)CO1

InChI 1/C19H16O6/c1-19(8-23-19)14-6-10-12(24-14)7-13(22-2)15-16(21)9-4-3-5-11(20)17(9)25-18(10)15/h3-5,7,14,20H,6,8H2,1-2H3

InChI_3D 1S/C19H16O6/c1-19(8-23-19)14-6-10-12(24-14)7-13(22-2)15-16(21)9-4-3-5-11(20)17(9)25-18(10)15/h3-5,7,14,20H,6,8H2,1-2H3/t14-,19-/m1/s1

AuxInfo 1/0/N:18,19,1,2,3,14,4,15,5,7,11,8,12,16,6,13,9,10,17,24,20,25,23,22,21/rA:41cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d4s7;d5;s6d7;d3s9;s4d6;s5s6;s7;;s14;s15s16;s17;;d13;s9s10;s8s16;s15s17;s11;s12s19;s1;s2;s3;s4;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s24;/rC:;.8689,-.502,0;.0009,1.0112,0;5.2178,-.008,0;1.7377,-.0031,0;3.4722,-.0076,0;4.3461,1.5014,0;5.2177,.9946,0;1.7435,1.0042,0;3.4788,.9979,0;.8753,1.5107,0;4.3494,-.5121,0;2.6045,-.5048,0;4.3426,2.5101,0;5.7513,5.2,0;6.0926,2.5101,0;6.0926,4.2601,0;7.8161,4.5634,0;5.2184,-2.0104,0;2.6023,-1.5048,0;2.6126,1.5041,0;6.0926,1.4998,0;5.1059,4.4337,0;.8799,2.5107,0;4.3514,-1.5121,0;-.4332,-.2497,0;.8682,-1.002,0;-.4314,1.2624,0;5.6511,-.2575,0;3.8426,2.5089,0;4.342,3.0101,0;6.1845,5.4496,0;5.4304,5.5835,0;6.5926,2.5101,0;7.7295,5.0558,0;7.9028,4.0709,0;8.3086,4.65,0;5.4676,-1.5768,0;4.9693,-2.4439,0;5.652,-2.2595,0;.448,2.7627,0;

Duplicates ChEBI8617

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8617.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8617.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8617.sdf

Formula	C₁₉H₁₆O₆
MW	340.33
InChIKey	BBNDPXOGORGETN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	2.7528
PSA	81.43
MR	91.279
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.08799
PM7_Total_Energy_ev	-4319.01284
PM7_Electronic_Energy_ev	-32239.92181
PM7_Dipole_Debye	4.89335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	332.22
PM7_COSMO_Volue_cubic_ang	376.82
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-5.0455
PM7_Electronigativity_ev	5.0455
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	3.1155391322971484
OPENEYE_Name	(2~{R})-10-hydroxy-5-methoxy-2-[(2~{R})-2-methyloxiran-2-yl]-1,2-dihydrofuro[2,3-c]xanthen-6-one
SMILES	c1cc2c(c(c1)O)oc3c(c2=O)c(cc4c3CC(O4)C5(CO5)C)OC
Canonical_SMILES	COc1cc2O[C@H](Cc2c2c1c(=O)c1c(o2)c(O)ccc1)[C@@]1(C)CO1
InChI	1/C19H16O6/c1-19(8-23-19)14-6-10-12(24-14)7-13(22-2)15-16(21)9-4-3-5-11(20)17(9)25-18(10)15/h3-5,7,14,20H,6,8H2,1-2H3
InChI_3D	1S/C19H16O6/c1-19(8-23-19)14-6-10-12(24-14)7-13(22-2)15-16(21)9-4-3-5-11(20)17(9)25-18(10)15/h3-5,7,14,20H,6,8H2,1-2H3/t14-,19-/m1/s1
AuxInfo	1/0/N:18,19,1,2,3,14,4,15,5,7,11,8,12,16,6,13,9,10,17,24,20,25,23,22,21/rA:41cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d4s7;d5;s6d7;d3s9;s4d6;s5s6;s7;;s14;s15s16;s17;;d13;s9s10;s8s16;s15s17;s11;s12s19;s1;s2;s3;s4;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s24;/rC:;.8689,-.502,0;.0009,1.0112,0;5.2178,-.008,0;1.7377,-.0031,0;3.4722,-.0076,0;4.3461,1.5014,0;5.2177,.9946,0;1.7435,1.0042,0;3.4788,.9979,0;.8753,1.5107,0;4.3494,-.5121,0;2.6045,-.5048,0;4.3426,2.5101,0;5.7513,5.2,0;6.0926,2.5101,0;6.0926,4.2601,0;7.8161,4.5634,0;5.2184,-2.0104,0;2.6023,-1.5048,0;2.6126,1.5041,0;6.0926,1.4998,0;5.1059,4.4337,0;.8799,2.5107,0;4.3514,-1.5121,0;-.4332,-.2497,0;.8682,-1.002,0;-.4314,1.2624,0;5.6511,-.2575,0;3.8426,2.5089,0;4.342,3.0101,0;6.1845,5.4496,0;5.4304,5.5835,0;6.5926,2.5101,0;7.7295,5.0558,0;7.9028,4.0709,0;8.3086,4.65,0;5.4676,-1.5768,0;4.9693,-2.4439,0;5.652,-2.2595,0;.448,2.7627,0;
Duplicates	ChEBI8617
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8617.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8617.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8617.sdf