CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18215 (6893)

Formula C₁₇H₁₄O₈

MW 346.29

InChIKey UZMAPBJVXOGOFT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 2.2996

PSA 129.59

MR 88.996

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.8081

PM7_Total_Energy_ev -4638.01141

PM7_Electronic_Energy_ev -32553.3392

PM7_Dipole_Debye 1.95279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 332.79

PM7_COSMO_Volue_cubic_ang 360.9

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -4.9745

PM7_Electronigativity_ev 4.9745

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 3.2191557499674777

OPENEYE_Name 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)chromen-4-one

SMILES c1c(cc(c(c1OC)O)OC)c2c(c(=O)c3c(o2)cc(cc3O)O)O

Canonical_SMILES COc1cc(cc(c1O)OC)c1oc2cc(O)cc(c2c(=O)c1O)O

InChI 1/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3

InChI_3D 1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3

AuxInfo 1/0/N:16,17,1,2,4,3,5,10,11,7,8,9,6,12,14,15,13,20,21,22,18,23,24,25,19/E:(1,2)(3,4)(11,12)(23,24)/rA:39nCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;;d14;s7s13;s10;s11;s12;s15;s8s16;s9s17;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3488,4.5014,0;7.8117,1.4882,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;4.3408,-.5059,0;5.2151,4.002,0;6.9431,.9928,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.9563,3.5005,0;4.3394,-1.0059,0;

Duplicates ChEBI18215

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18215.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18215.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18215.sdf

Formula	C₁₇H₁₄O₈
MW	346.29
InChIKey	UZMAPBJVXOGOFT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	2.2996
PSA	129.59
MR	88.996
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.8081
PM7_Total_Energy_ev	-4638.01141
PM7_Electronic_Energy_ev	-32553.3392
PM7_Dipole_Debye	1.95279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	332.79
PM7_COSMO_Volue_cubic_ang	360.9
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-4.9745
PM7_Electronigativity_ev	4.9745
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	3.2191557499674777
OPENEYE_Name	3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)chromen-4-one
SMILES	c1c(cc(c(c1OC)O)OC)c2c(c(=O)c3c(o2)cc(cc3O)O)O
Canonical_SMILES	COc1cc(cc(c1O)OC)c1oc2cc(O)cc(c2c(=O)c1O)O
InChI	1/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3
InChI_3D	1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3
AuxInfo	1/0/N:16,17,1,2,4,3,5,10,11,7,8,9,6,12,14,15,13,20,21,22,18,23,24,25,19/E:(1,2)(3,4)(11,12)(23,24)/rA:39nCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;;d14;s7s13;s10;s11;s12;s15;s8s16;s9s17;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3488,4.5014,0;7.8117,1.4882,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;4.3408,-.5059,0;5.2151,4.002,0;6.9431,.9928,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.9563,3.5005,0;4.3394,-1.0059,0;
Duplicates	ChEBI18215
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18215.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18215.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18215.sdf