CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193371 (106719)

Formula C₁₉H₁₈O₆

MW 342.35

InChIKey PCRPRSKMNFYFSI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 3.5052

PSA 89.13

MR 94.882

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.48174

PM7_Total_Energy_ev -4347.34011

PM7_Electronic_Energy_ev -32741.55627

PM7_Dipole_Debye 3.67285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 343.25

PM7_COSMO_Volue_cubic_ang 389.26

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 2.958049646286003

OPENEYE_Name 5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-6,8-dimethyl-chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c(c(c(c3O)C)OC)C)OC)O

Canonical_SMILES COc1c(oc2c(c1=O)c(O)c(c(c2C)OC)C)c1ccc(cc1)O

InChI 1/C19H18O6/c1-9-14(21)13-15(22)19(24-4)18(11-5-7-12(20)8-6-11)25-17(13)10(2)16(9)23-3/h5-8,20-21H,1-4H3

InChI_3D 1S/C19H18O6/c1-9-14(21)13-15(22)19(24-4)18(11-5-7-12(20)8-6-11)25-17(13)10(2)16(9)23-3/h5-8,20-21H,1-4H3

AuxInfo 1/0/N:17,16,18,19,1,2,3,4,8,7,5,10,6,11,14,12,9,13,15,22,23,20,24,25,21/E:(5,6)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s7;s3d4;s6d8;d7s8;s5;s6;d13s14;s7;s8;;;d14;s9s13;s10;s11;s12s18;s15s19;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;-1.5143,-.8772,0;-1.732,1.0005,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;6.9563,3.5005,0;1.3004,-1.748,0;

Duplicates ChEBI193371

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193371.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193371.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193371.sdf

Formula	C₁₉H₁₈O₆
MW	342.35
InChIKey	PCRPRSKMNFYFSI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	3.5052
PSA	89.13
MR	94.882
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.48174
PM7_Total_Energy_ev	-4347.34011
PM7_Electronic_Energy_ev	-32741.55627
PM7_Dipole_Debye	3.67285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	343.25
PM7_COSMO_Volue_cubic_ang	389.26
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	2.958049646286003
OPENEYE_Name	5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-6,8-dimethyl-chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(c(c3O)C)OC)C)OC)O
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)c(c(c2C)OC)C)c1ccc(cc1)O
InChI	1/C19H18O6/c1-9-14(21)13-15(22)19(24-4)18(11-5-7-12(20)8-6-11)25-17(13)10(2)16(9)23-3/h5-8,20-21H,1-4H3
InChI_3D	1S/C19H18O6/c1-9-14(21)13-15(22)19(24-4)18(11-5-7-12(20)8-6-11)25-17(13)10(2)16(9)23-3/h5-8,20-21H,1-4H3
AuxInfo	1/0/N:17,16,18,19,1,2,3,4,8,7,5,10,6,11,14,12,9,13,15,22,23,20,24,25,21/E:(5,6)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s7;s3d4;s6d8;d7s8;s5;s6;d13s14;s7;s8;;;d14;s9s13;s10;s11;s12s18;s15s19;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;-1.5143,-.8772,0;-1.732,1.0005,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;6.9563,3.5005,0;1.3004,-1.748,0;
Duplicates	ChEBI193371
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193371.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193371.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193371.sdf