CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5754_s0 (2471)

Formula C₁₇H₁₆O₆

MW 316.31

InChIKey LMLDNMHDNFCNCW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 2.4739

PSA 85.22

MR 82.5315

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.77038

PM7_Total_Energy_ev -4075.23027

PM7_Electronic_Energy_ev -28679.88674

PM7_Dipole_Debye 4.81843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 319.83

PM7_COSMO_Volue_cubic_ang 356.03

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -4.739

PM7_Electronigativity_ev 4.739

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 2.66091481042654

OPENEYE_Name (3~{R})-3-(2,4-dimethoxyphenyl)-5,7-dihydroxy-chroman-4-one

SMILES c1cc(cc(c1C2C(=O)c3c(cc(cc3O)O)OC2)OC)OC

Canonical_SMILES COc1ccc(c(c1)OC)[C@@H]1COc2c(C1=O)c(O)cc(c2)O

InChI 1/C17H16O6/c1-21-10-3-4-11(14(7-10)22-2)12-8-23-15-6-9(18)5-13(19)16(15)17(12)20/h3-7,12,18-19H,8H2,1-2H3

InChI_3D 1S/C17H16O6/c1-21-10-3-4-11(14(7-10)22-2)12-8-23-15-6-9(18)5-13(19)16(15)17(12)20/h3-7,12,18-19H,8H2,1-2H3/t12-/m0/s1

AuxInfo 1/0/N:16,17,2,1,5,3,4,14,10,9,7,15,11,12,8,6,13,20,21,18,22,23,19/rA:39cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s6;s2d4;s3d5;s5d6;s4d7;s6;;s7s13s14;;;d13;s8s14;s10;s11;s9s16;s12s17;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;s17;s17;s17;s20;s21;/rC:4.8044,1.1127,0;5.7896,1.2842,0;.868,1.5138,0;6.0921,-.4243,0;;1.736,-.0012,0;4.4613,.1679,0;1.7374,1.0057,0;6.4352,.5205,0;0,1.0057,0;.868,-.4978,0;5.1034,-.6054,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.0641,-.0683,0;3.5214,-2.4247,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;7.4196,.6963,0;4.5061,-2.2503,0;4.4833,1.496,0;5.9603,1.7542,0;.8678,2.0138,0;6.4149,-.8062,0;-.4327,-.2506,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;7.6818,-.3906,0;8.3863,-.4507,0;8.4464,.2539,0;3.4342,-1.9324,0;3.6086,-2.9171,0;3.0291,-2.5119,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI5754_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5754_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5754_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5754_s0.sdf

Formula	C₁₇H₁₆O₆
MW	316.31
InChIKey	LMLDNMHDNFCNCW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	2.4739
PSA	85.22
MR	82.5315
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.77038
PM7_Total_Energy_ev	-4075.23027
PM7_Electronic_Energy_ev	-28679.88674
PM7_Dipole_Debye	4.81843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	319.83
PM7_COSMO_Volue_cubic_ang	356.03
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-4.739
PM7_Electronigativity_ev	4.739
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	2.66091481042654
OPENEYE_Name	(3~{R})-3-(2,4-dimethoxyphenyl)-5,7-dihydroxy-chroman-4-one
SMILES	c1cc(cc(c1C2C(=O)c3c(cc(cc3O)O)OC2)OC)OC
Canonical_SMILES	COc1ccc(c(c1)OC)[C@@H]1COc2c(C1=O)c(O)cc(c2)O
InChI	1/C17H16O6/c1-21-10-3-4-11(14(7-10)22-2)12-8-23-15-6-9(18)5-13(19)16(15)17(12)20/h3-7,12,18-19H,8H2,1-2H3
InChI_3D	1S/C17H16O6/c1-21-10-3-4-11(14(7-10)22-2)12-8-23-15-6-9(18)5-13(19)16(15)17(12)20/h3-7,12,18-19H,8H2,1-2H3/t12-/m0/s1
AuxInfo	1/0/N:16,17,2,1,5,3,4,14,10,9,7,15,11,12,8,6,13,20,21,18,22,23,19/rA:39cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s6;s2d4;s3d5;s5d6;s4d7;s6;;s7s13s14;;;d13;s8s14;s10;s11;s9s16;s12s17;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;s17;s17;s17;s20;s21;/rC:4.8044,1.1127,0;5.7896,1.2842,0;.868,1.5138,0;6.0921,-.4243,0;;1.736,-.0012,0;4.4613,.1679,0;1.7374,1.0057,0;6.4352,.5205,0;0,1.0057,0;.868,-.4978,0;5.1034,-.6054,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.0641,-.0683,0;3.5214,-2.4247,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;7.4196,.6963,0;4.5061,-2.2503,0;4.4833,1.496,0;5.9603,1.7542,0;.8678,2.0138,0;6.4149,-.8062,0;-.4327,-.2506,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;7.6818,-.3906,0;8.3863,-.4507,0;8.4464,.2539,0;3.4342,-1.9324,0;3.6086,-2.9171,0;3.0291,-2.5119,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI5754_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5754_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5754_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5754_s0.sdf