CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194114_t0 (107434)

Formula C₁₇H₁₆O₈

MW 348.31

InChIKey QJFPHYRULNXPLS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.61

logP 0.8684

PSA 130.36

MR 83.9558

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.06337

PM7_Total_Energy_ev -4665.8111

PM7_Electronic_Energy_ev -34265.64128

PM7_Dipole_Debye 4.06948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -2.287

PM7_COSMO_Area_square_ang 326.43

PM7_COSMO_Volue_cubic_ang 370.57

PM7_Electron_Affinity_ev 2.287

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 6.963

PM7_Global_Hardness_ev 3.4815

PM7_Global_Softness_ev 0.28723251472066635

PM7_Chemical_Potential_ev -5.7685

PM7_Electronigativity_ev 5.7685

PM7_Back_Donation_Energy_ev -0.870375

PM7_Electrophilicity_ev 4.778916020393509

OPENEYE_Name (2~{R},4~{S})-2-acetonyl-4,6,9-trihydroxy-8-methoxy-3,4-dihydro-2~{H}-benzo[g]chromene-5,10-dione

SMILES c1c(c2c(c(c1OC)O)C(=O)C3=C(C2=O)C(CC(O3)CC(=O)C)O)O

Canonical_SMILES COc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)[C@@H](O)C[C@@H](O1)CC(=O)C

InChI 1/C17H16O8/c1-6(18)3-7-4-8(19)12-15(22)11-9(20)5-10(24-2)14(21)13(11)16(23)17(12)25-7/h5,7-8,19-21H,3-4H2,1-2H3

InChI_3D 1S/C17H16O8/c1-6(18)3-7-4-8(19)12-15(22)11-9(20)5-10(24-2)14(21)13(11)16(23)17(12)25-7/h5,7-8,19-21H,3-4H2,1-2H3/t7-,8-/m0/s1

AuxInfo 1/0/N:15,16,17,12,1,11,14,13,4,5,2,9,3,6,7,8,10,20,24,22,23,18,19,25,21/rA:41cCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;s2;s3;s7;s8d9;;;s9s12;s12;s11;;s11s14;d7;d8;d11;s10s14;s4;s6;s13;s5s16;s1;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s22;s23;s24;/rC:;1.7358,0,0;1.7371,-1.0056,0;.8679,.5078,0;0,-1.0056,0;.8679,-1.5034,0;2.6012,.5067,0;2.6038,-1.5045,0;3.4735,.0022,0;3.4738,-1.0059,0;7.9243,-.5292,0;5.2154,.0028,0;4.3415,.5093,0;5.2158,-1.0053,0;8.2668,.4103,0;-.8639,-2.5068,0;6.9394,-.7023,0;2.5985,1.5067,0;2.6028,-2.5045,0;8.5667,-1.2956,0;4.3422,-1.5069,0;.8679,1.5078,0;.8676,-2.5034,0;3.6965,1.2735,0;-.8653,-1.5068,0;-.4337,.2487,0;5.3869,.4725,0;5.7078,-.0842,0;4.6627,.8925,0;5.3861,-1.4754,0;8.7365,.239,0;7.797,.5816,0;8.4381,.8801,0;-.3639,-2.5061,0;-1.3639,-2.5075,0;-.8632,-3.0068,0;7.0259,-1.1948,0;6.8528,-.2099,0;.4349,1.7578,0;1.3005,-2.7535,0;3.8662,1.7438,0;

Duplicates ChEBI194114_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194114_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194114_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194114_t0.sdf

Formula	C₁₇H₁₆O₈
MW	348.31
InChIKey	QJFPHYRULNXPLS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.61
logP	0.8684
PSA	130.36
MR	83.9558
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.06337
PM7_Total_Energy_ev	-4665.8111
PM7_Electronic_Energy_ev	-34265.64128
PM7_Dipole_Debye	4.06948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-2.287
PM7_COSMO_Area_square_ang	326.43
PM7_COSMO_Volue_cubic_ang	370.57
PM7_Electron_Affinity_ev	2.287
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	6.963
PM7_Global_Hardness_ev	3.4815
PM7_Global_Softness_ev	0.28723251472066635
PM7_Chemical_Potential_ev	-5.7685
PM7_Electronigativity_ev	5.7685
PM7_Back_Donation_Energy_ev	-0.870375
PM7_Electrophilicity_ev	4.778916020393509
OPENEYE_Name	(2~{R},4~{S})-2-acetonyl-4,6,9-trihydroxy-8-methoxy-3,4-dihydro-2~{H}-benzo[g]chromene-5,10-dione
SMILES	c1c(c2c(c(c1OC)O)C(=O)C3=C(C2=O)C(CC(O3)CC(=O)C)O)O
Canonical_SMILES	COc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)[C@@H](O)C[C@@H](O1)CC(=O)C
InChI	1/C17H16O8/c1-6(18)3-7-4-8(19)12-15(22)11-9(20)5-10(24-2)14(21)13(11)16(23)17(12)25-7/h5,7-8,19-21H,3-4H2,1-2H3
InChI_3D	1S/C17H16O8/c1-6(18)3-7-4-8(19)12-15(22)11-9(20)5-10(24-2)14(21)13(11)16(23)17(12)25-7/h5,7-8,19-21H,3-4H2,1-2H3/t7-,8-/m0/s1
AuxInfo	1/0/N:15,16,17,12,1,11,14,13,4,5,2,9,3,6,7,8,10,20,24,22,23,18,19,25,21/rA:41cCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;s2;s3;s7;s8d9;;;s9s12;s12;s11;;s11s14;d7;d8;d11;s10s14;s4;s6;s13;s5s16;s1;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s22;s23;s24;/rC:;1.7358,0,0;1.7371,-1.0056,0;.8679,.5078,0;0,-1.0056,0;.8679,-1.5034,0;2.6012,.5067,0;2.6038,-1.5045,0;3.4735,.0022,0;3.4738,-1.0059,0;7.9243,-.5292,0;5.2154,.0028,0;4.3415,.5093,0;5.2158,-1.0053,0;8.2668,.4103,0;-.8639,-2.5068,0;6.9394,-.7023,0;2.5985,1.5067,0;2.6028,-2.5045,0;8.5667,-1.2956,0;4.3422,-1.5069,0;.8679,1.5078,0;.8676,-2.5034,0;3.6965,1.2735,0;-.8653,-1.5068,0;-.4337,.2487,0;5.3869,.4725,0;5.7078,-.0842,0;4.6627,.8925,0;5.3861,-1.4754,0;8.7365,.239,0;7.797,.5816,0;8.4381,.8801,0;-.3639,-2.5061,0;-1.3639,-2.5075,0;-.8632,-3.0068,0;7.0259,-1.1948,0;6.8528,-.2099,0;.4349,1.7578,0;1.3005,-2.7535,0;3.8662,1.7438,0;
Duplicates	ChEBI194114_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194114_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194114_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194114_t0.sdf