CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193290 (106653)

Formula C₁₇H₁₄O₄

MW 282.3

InChIKey IHCSYRDYLHMMRU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 3.488

PSA 70.67

MR 81.898

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.78129

PM7_Total_Energy_ev -3458.03242

PM7_Electronic_Energy_ev -23647.5206

PM7_Dipole_Debye 6.19753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 293.12

PM7_COSMO_Volue_cubic_ang 322.71

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -5.0245

PM7_Electronigativity_ev 5.0245

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 3.144301936729356

OPENEYE_Name 5,7-dihydroxy-6,8-dimethyl-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)c(c(c(c3O)C)O)C

Canonical_SMILES Oc1c(C)c(O)c2c(c1C)oc(cc2=O)c1ccccc1

InChI 1/C17H14O4/c1-9-15(19)10(2)17-14(16(9)20)12(18)8-13(21-17)11-6-4-3-5-7-11/h3-8,19-20H,1-2H3

InChI_3D 1S/C17H14O4/c1-9-15(19)10(2)17-14(16(9)20)12(18)8-13(21-17)11-6-4-3-5-7-11/h3-8,19-20H,1-2H3

AuxInfo 1/0/N:17,16,1,2,3,4,5,13,9,8,6,15,14,7,12,11,10,18,21,20,19/E:(4,5)(6,7)/rA:35nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s8;s7d9;d8s9;;s6d13;s7s13;s8;s9;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s20;s21;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8676,2.5138,0;-1.5143,-.8772,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;3.9084,-.2548,0;.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;1.3004,-1.748,0;-1.2998,1.2518,0;

Duplicates ChEBI193290

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193290.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193290.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193290.sdf

Formula	C₁₇H₁₄O₄
MW	282.3
InChIKey	IHCSYRDYLHMMRU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	3.488
PSA	70.67
MR	81.898
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.78129
PM7_Total_Energy_ev	-3458.03242
PM7_Electronic_Energy_ev	-23647.5206
PM7_Dipole_Debye	6.19753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	293.12
PM7_COSMO_Volue_cubic_ang	322.71
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-5.0245
PM7_Electronigativity_ev	5.0245
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	3.144301936729356
OPENEYE_Name	5,7-dihydroxy-6,8-dimethyl-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)c(c(c(c3O)C)O)C
Canonical_SMILES	Oc1c(C)c(O)c2c(c1C)oc(cc2=O)c1ccccc1
InChI	1/C17H14O4/c1-9-15(19)10(2)17-14(16(9)20)12(18)8-13(21-17)11-6-4-3-5-7-11/h3-8,19-20H,1-2H3
InChI_3D	1S/C17H14O4/c1-9-15(19)10(2)17-14(16(9)20)12(18)8-13(21-17)11-6-4-3-5-7-11/h3-8,19-20H,1-2H3
AuxInfo	1/0/N:17,16,1,2,3,4,5,13,9,8,6,15,14,7,12,11,10,18,21,20,19/E:(4,5)(6,7)/rA:35nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s8;s7d9;d8s9;;s6d13;s7s13;s8;s9;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s20;s21;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8676,2.5138,0;-1.5143,-.8772,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;3.9084,-.2548,0;.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;1.3004,-1.748,0;-1.2998,1.2518,0;
Duplicates	ChEBI193290
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193290.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193290.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193290.sdf