CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1602 (372)

Formula C₁₆H₁₂O₅

MW 284.27

InChIKey LYISDADPVOHJBJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

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 1.57

logP 2.8798

PSA 79.9

MR 78.458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.69085

PM7_Total_Energy_ev -3602.53225

PM7_Electronic_Energy_ev -24004.09863

PM7_Dipole_Debye 2.368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.235

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 287.99

PM7_COSMO_Volue_cubic_ang 311.75

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 9.235

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 3.125223160434258

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

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

Canonical_SMILES COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccccc1

InChI 1/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3

InChI_3D 1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,7,6,8,11,12,10,9,14,13,15,19,20,17,21,18/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;s8;s9;d13s14;;d14;s10s13;s11;s12;s15s16;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s19;s20;/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;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.4327,-.2506,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI1602

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1602.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1602.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1602.sdf

Formula	C₁₆H₁₂O₅
MW	284.27
InChIKey	LYISDADPVOHJBJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
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	1.57
logP	2.8798
PSA	79.9
MR	78.458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.69085
PM7_Total_Energy_ev	-3602.53225
PM7_Electronic_Energy_ev	-24004.09863
PM7_Dipole_Debye	2.368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.235
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	287.99
PM7_COSMO_Volue_cubic_ang	311.75
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	9.235
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	3.125223160434258
OPENEYE_Name	5,7-dihydroxy-3-methoxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2c(c(=O)c3c(o2)cc(cc3O)O)OC
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccccc1
InChI	1/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3
InChI_3D	1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,7,6,8,11,12,10,9,14,13,15,19,20,17,21,18/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;s8;s9;d13s14;;d14;s10s13;s11;s12;s15s16;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s19;s20;/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;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.4327,-.2506,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI1602
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1602.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1602.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1602.sdf