CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3719 (1468)

Formula C₁₇H₁₄O₇

MW 330.29

InChIKey IMEYGBIXGJLUIS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 2.594

PSA 109.36

MR 86.973

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.93796

PM7_Total_Energy_ev -4342.49032

PM7_Electronic_Energy_ev -29941.4136

PM7_Dipole_Debye 2.41971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev -1.133

PM7_COSMO_Area_square_ang 324.98

PM7_COSMO_Volue_cubic_ang 357.42

PM7_Electron_Affinity_ev 1.133

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 8.105

PM7_Global_Hardness_ev 4.0525

PM7_Global_Softness_ev 0.24676125848241826

PM7_Chemical_Potential_ev -5.1855

PM7_Electronigativity_ev 5.1855

PM7_Back_Donation_Energy_ev -1.013125

PM7_Electrophilicity_ev 3.3176323565700185

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)O)O

Canonical_SMILES COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(c(c1)O)O

InChI 1/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3

InChI_3D 1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,13,4,5,8,9,15,14,7,10,6,11,12,20,21,18,22,23,24,19/rA:38nCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;;s5d13;s6s13;;;d15;s7s14;s8;s9;s11;s10s16;s12s17;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s20;s21;s22;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.732,1.0005,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;-.8653,-.5013,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;

Duplicates ChEBI3719

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3719.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3719.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3719.sdf

Formula	C₁₇H₁₄O₇
MW	330.29
InChIKey	IMEYGBIXGJLUIS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	2.594
PSA	109.36
MR	86.973
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.93796
PM7_Total_Energy_ev	-4342.49032
PM7_Electronic_Energy_ev	-29941.4136
PM7_Dipole_Debye	2.41971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	-1.133
PM7_COSMO_Area_square_ang	324.98
PM7_COSMO_Volue_cubic_ang	357.42
PM7_Electron_Affinity_ev	1.133
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	8.105
PM7_Global_Hardness_ev	4.0525
PM7_Global_Softness_ev	0.24676125848241826
PM7_Chemical_Potential_ev	-5.1855
PM7_Electronigativity_ev	5.1855
PM7_Back_Donation_Energy_ev	-1.013125
PM7_Electrophilicity_ev	3.3176323565700185
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)O)O
Canonical_SMILES	COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(c(c1)O)O
InChI	1/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3
InChI_3D	1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,13,4,5,8,9,15,14,7,10,6,11,12,20,21,18,22,23,24,19/rA:38nCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;;s5d13;s6s13;;;d15;s7s14;s8;s9;s11;s10s16;s12s17;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s20;s21;s22;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.732,1.0005,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;-.8653,-.5013,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;
Duplicates	ChEBI3719
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3719.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3719.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3719.sdf