CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2769 (820)

Formula C₁₇H₁₄O₅

MW 298.29

InChIKey LZERJKGWTQYMBB-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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 3.1828

PSA 68.9

MR 82.927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.32379

PM7_Total_Energy_ev -3752.46165

PM7_Electronic_Energy_ev -25016.49426

PM7_Dipole_Debye 7.94754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 312.04

PM7_COSMO_Volue_cubic_ang 334.27

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 8.479

PM7_Global_Hardness_ev 4.2395

PM7_Global_Softness_ev 0.23587687227267368

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -1.059875

PM7_Electrophilicity_ev 3.0681802394150255

OPENEYE_Name 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC)OC

Canonical_SMILES COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)OC

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

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

AuxInfo 1/0/N:16,17,1,2,3,4,6,5,13,7,10,11,12,15,14,9,8,20,18,21,22,19/E:(3,4)(5,6)/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;d15;s9s14;s12;s10s16;s11s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s20;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.82,2.4985,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9552,3.0005,0;-.8675,1.5031,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;

Duplicates ChEBI2769

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2769.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2769.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2769.sdf

Formula	C₁₇H₁₄O₅
MW	298.29
InChIKey	LZERJKGWTQYMBB-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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	3.1828
PSA	68.9
MR	82.927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.32379
PM7_Total_Energy_ev	-3752.46165
PM7_Electronic_Energy_ev	-25016.49426
PM7_Dipole_Debye	7.94754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	312.04
PM7_COSMO_Volue_cubic_ang	334.27
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	8.479
PM7_Global_Hardness_ev	4.2395
PM7_Global_Softness_ev	0.23587687227267368
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-1.059875
PM7_Electrophilicity_ev	3.0681802394150255
OPENEYE_Name	5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)OC
InChI	1/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3
InChI_3D	1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,6,5,13,7,10,11,12,15,14,9,8,20,18,21,22,19/E:(3,4)(5,6)/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;d15;s9s14;s12;s10s16;s11s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s20;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.82,2.4985,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;6.9552,3.0005,0;-.8675,1.5031,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;
Duplicates	ChEBI2769
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2769.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2769.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2769.sdf