CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3368 (1207)

Formula C₁₆H₁₂O₇

MW 316.27

InChIKey NTKNGUAZSFAKEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

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 1.19

logP 2.7107

PSA 109.36

MR 81.561

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.29835

PM7_Total_Energy_ev -4192.56331

PM7_Electronic_Energy_ev -28052.17263

PM7_Dipole_Debye 6.65904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.416

PM7_LUMO_Energy_ev -0.82

PM7_COSMO_Area_square_ang 307.54

PM7_COSMO_Volue_cubic_ang 339.4

PM7_Electron_Affinity_ev 0.82

PM7_Ionization_Energy_ev 9.416

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -5.118

PM7_Electronigativity_ev 5.118

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 3.0472224290367613

OPENEYE_Name 5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxy-chromen-4-one

SMILES c1cc(ccc1O)Oc2cc(=O)c3c(o2)cc(c(c3O)OC)O

Canonical_SMILES COc1c(O)cc2c(c1O)c(=O)cc(o2)Oc1ccc(cc1)O

InChI 1/C16H12O7/c1-21-16-11(19)6-12-14(15(16)20)10(18)7-13(23-12)22-9-4-2-8(17)3-5-9/h2-7,17,19-20H,1H3

InChI_3D 1S/C16H12O7/c1-21-16-11(19)6-12-14(15(16)20)10(18)7-13(23-12)22-9-4-2-8(17)3-5-9/h2-7,17,19-20H,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,13,8,9,14,10,7,15,6,11,12,19,17,20,21,23,22,18/E:(2,3)(4,5)/rA:35nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;;s6s13;d13;;d14;s7s15;s8;s10;s11;s9s15;s12s16;s1;s2;s3;s4;s5;s13;s16;s16;s16;s19;s20;s21;/rC:3.483,4.0163,0;5.218,4.0122,0;3.4806,3.0111,0;5.2156,3.007,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;4.3516,4.5118,0;4.3469,2.5014,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.354,5.5118,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3446,1.5014,0;-.8653,-.5013,0;3.0509,4.2679,0;5.6512,4.2619,0;3.0463,2.7634,0;5.6488,2.7573,0;.8678,2.0138,0;3.9084,-.2548,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.7875,5.7608,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI3368

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3368.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3368.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3368.sdf

Formula	C₁₆H₁₂O₇
MW	316.27
InChIKey	NTKNGUAZSFAKEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
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	1.19
logP	2.7107
PSA	109.36
MR	81.561
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.29835
PM7_Total_Energy_ev	-4192.56331
PM7_Electronic_Energy_ev	-28052.17263
PM7_Dipole_Debye	6.65904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.416
PM7_LUMO_Energy_ev	-0.82
PM7_COSMO_Area_square_ang	307.54
PM7_COSMO_Volue_cubic_ang	339.4
PM7_Electron_Affinity_ev	0.82
PM7_Ionization_Energy_ev	9.416
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-5.118
PM7_Electronigativity_ev	5.118
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	3.0472224290367613
OPENEYE_Name	5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxy-chromen-4-one
SMILES	c1cc(ccc1O)Oc2cc(=O)c3c(o2)cc(c(c3O)OC)O
Canonical_SMILES	COc1c(O)cc2c(c1O)c(=O)cc(o2)Oc1ccc(cc1)O
InChI	1/C16H12O7/c1-21-16-11(19)6-12-14(15(16)20)10(18)7-13(23-12)22-9-4-2-8(17)3-5-9/h2-7,17,19-20H,1H3
InChI_3D	1S/C16H12O7/c1-21-16-11(19)6-12-14(15(16)20)10(18)7-13(23-12)22-9-4-2-8(17)3-5-9/h2-7,17,19-20H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,13,8,9,14,10,7,15,6,11,12,19,17,20,21,23,22,18/E:(2,3)(4,5)/rA:35nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;;s6s13;d13;;d14;s7s15;s8;s10;s11;s9s15;s12s16;s1;s2;s3;s4;s5;s13;s16;s16;s16;s19;s20;s21;/rC:3.483,4.0163,0;5.218,4.0122,0;3.4806,3.0111,0;5.2156,3.007,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;4.3516,4.5118,0;4.3469,2.5014,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.354,5.5118,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3446,1.5014,0;-.8653,-.5013,0;3.0509,4.2679,0;5.6512,4.2619,0;3.0463,2.7634,0;5.6488,2.7573,0;.8678,2.0138,0;3.9084,-.2548,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.7875,5.7608,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI3368
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3368.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3368.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3368.sdf