CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9045 (4074)

Formula C₁₇H₁₄O₅

MW 298.29

InChIKey JSDXTLJPMLRQOB-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 2.25

logP 3.1828

PSA 68.9

MR 82.927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.71434

PM7_Total_Energy_ev -3751.92774

PM7_Electronic_Energy_ev -25058.45034

PM7_Dipole_Debye 5.28259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -0.717

PM7_COSMO_Area_square_ang 310.36

PM7_COSMO_Volue_cubic_ang 335.59

PM7_Electron_Affinity_ev 0.717

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -4.6345

PM7_Electronigativity_ev 4.6345

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 2.7413644224633056

OPENEYE_Name 3-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromen-4-one

SMILES c1cc(c(cc1c2coc3cc(ccc3c2=O)OC)OC)O

Canonical_SMILES COc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)OC)O

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

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

AuxInfo 1/0/N:16,17,1,4,2,3,5,6,13,7,10,8,14,11,9,12,15,20,18,21,22,19/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;;s7d13;s8s14;;;d15;s9s13;s11;s10s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s20;/rC:4.3396,-1.5059,0;.868,-.4978,0;5.2021,-2.012,0;;5.2134,-.0069,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;6.0747,-1.513,0;6.0848,-.5079,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-.8705,2.5031,0;7.8168,-.5151,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9371,-2.0191,0;-.8675,1.5031,0;6.9528,-.0115,0;3.9055,-1.7542,0;.8677,-.9978,0;5.1993,-2.512,0;-.4327,-.2506,0;5.214,.4931,0;.8678,2.0138,0;3.911,1.2524,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;7.565,-.9471,0;8.0686,-.0831,0;8.2488,-.7669,0;6.9336,-2.5191,0;

Duplicates ChEBI9045

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9045.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9045.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9045.sdf

Formula	C₁₇H₁₄O₅
MW	298.29
InChIKey	JSDXTLJPMLRQOB-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	2.25
logP	3.1828
PSA	68.9
MR	82.927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.71434
PM7_Total_Energy_ev	-3751.92774
PM7_Electronic_Energy_ev	-25058.45034
PM7_Dipole_Debye	5.28259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-0.717
PM7_COSMO_Area_square_ang	310.36
PM7_COSMO_Volue_cubic_ang	335.59
PM7_Electron_Affinity_ev	0.717
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-4.6345
PM7_Electronigativity_ev	4.6345
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	2.7413644224633056
OPENEYE_Name	3-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromen-4-one
SMILES	c1cc(c(cc1c2coc3cc(ccc3c2=O)OC)OC)O
Canonical_SMILES	COc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)OC)O
InChI	1/C17H14O5/c1-20-11-4-5-12-15(8-11)22-9-13(17(12)19)10-3-6-14(18)16(7-10)21-2/h3-9,18H,1-2H3
InChI_3D	1S/C17H14O5/c1-20-11-4-5-12-15(8-11)22-9-13(17(12)19)10-3-6-14(18)16(7-10)21-2/h3-9,18H,1-2H3
AuxInfo	1/0/N:16,17,1,4,2,3,5,6,13,7,10,8,14,11,9,12,15,20,18,21,22,19/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;;s7d13;s8s14;;;d15;s9s13;s11;s10s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s20;/rC:4.3396,-1.5059,0;.868,-.4978,0;5.2021,-2.012,0;;5.2134,-.0069,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;6.0747,-1.513,0;6.0848,-.5079,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-.8705,2.5031,0;7.8168,-.5151,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9371,-2.0191,0;-.8675,1.5031,0;6.9528,-.0115,0;3.9055,-1.7542,0;.8677,-.9978,0;5.1993,-2.512,0;-.4327,-.2506,0;5.214,.4931,0;.8678,2.0138,0;3.911,1.2524,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;7.565,-.9471,0;8.0686,-.0831,0;8.2488,-.7669,0;6.9336,-2.5191,0;
Duplicates	ChEBI9045
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9045.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9045.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9045.sdf