CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186798 (101282)

Formula C₁₇H₁₄O₅

MW 298.29

InChIKey YOLLWVZOKWMPBR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 3.1882

PSA 79.9

MR 83.424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.49168

PM7_Total_Energy_ev -3752.53605

PM7_Electronic_Energy_ev -26242.71787

PM7_Dipole_Debye 2.81099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -0.905

PM7_COSMO_Area_square_ang 301.67

PM7_COSMO_Volue_cubic_ang 333.95

PM7_Electron_Affinity_ev 0.905

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -4.971

PM7_Electronigativity_ev 4.971

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 3.0387163059517954

OPENEYE_Name 5,7-dihydroxy-3-methoxy-8-methyl-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2c(c(=O)c3c(o2)c(c(cc3O)O)C)OC

Canonical_SMILES COc1c(oc2c(c1=O)c(O)cc(c2C)O)c1ccccc1

InChI 1/C17H14O5/c1-9-11(18)8-12(19)13-14(20)17(21-2)16(22-15(9)13)10-6-4-3-5-7-10/h3-8,18-19H,1-2H3

InChI_3D 1S/C17H14O5/c1-9-11(18)8-12(19)13-14(20)17(21-2)16(22-15(9)13)10-6-4-3-5-7-10/h3-8,18-19H,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,6,9,7,12,11,8,14,10,13,15,21,20,18,22,19/E:(4,5)(6,7)/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;s7;s8;d13s14;s9;;d14;s10s13;s11;s12;s15s17;s1;s2;s3;s4;s5;s6;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;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;4.3408,-.5059,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;1.3004,-1.748,0;-1.2998,1.2518,0;

Duplicates ChEBI186798

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186798.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186798.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186798.sdf

Formula	C₁₇H₁₄O₅
MW	298.29
InChIKey	YOLLWVZOKWMPBR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	3.1882
PSA	79.9
MR	83.424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.49168
PM7_Total_Energy_ev	-3752.53605
PM7_Electronic_Energy_ev	-26242.71787
PM7_Dipole_Debye	2.81099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-0.905
PM7_COSMO_Area_square_ang	301.67
PM7_COSMO_Volue_cubic_ang	333.95
PM7_Electron_Affinity_ev	0.905
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-4.971
PM7_Electronigativity_ev	4.971
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	3.0387163059517954
OPENEYE_Name	5,7-dihydroxy-3-methoxy-8-methyl-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2c(c(=O)c3c(o2)c(c(cc3O)O)C)OC
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)cc(c2C)O)c1ccccc1
InChI	1/C17H14O5/c1-9-11(18)8-12(19)13-14(20)17(21-2)16(22-15(9)13)10-6-4-3-5-7-10/h3-8,18-19H,1-2H3
InChI_3D	1S/C17H14O5/c1-9-11(18)8-12(19)13-14(20)17(21-2)16(22-15(9)13)10-6-4-3-5-7-10/h3-8,18-19H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,6,9,7,12,11,8,14,10,13,15,21,20,18,22,19/E:(4,5)(6,7)/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;s7;s8;d13s14;s9;;d14;s10s13;s11;s12;s15s17;s1;s2;s3;s4;s5;s6;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;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;4.3408,-.5059,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;1.3004,-1.748,0;-1.2998,1.2518,0;
Duplicates	ChEBI186798
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186798.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186798.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186798.sdf