CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34778 (11242)

Formula C₁₆H₁₂O₅

MW 284.27

InChIKey DXYUAIFZCFRPTH-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 1.51

logP 2.8798

PSA 79.9

MR 78.458

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.27142

PM7_Total_Energy_ev -3602.35898

PM7_Electronic_Energy_ev -23116.48788

PM7_Dipole_Debye 4.49261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 290.2

PM7_COSMO_Volue_cubic_ang 313.37

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -4.851

PM7_Electronigativity_ev 4.851

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 2.959280809859155

OPENEYE_Name 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromen-4-one

SMILES c1cc(ccc1c2coc3cc(c(cc3c2=O)OC)O)O

Canonical_SMILES COc1cc2c(cc1O)occ(c2=O)c1ccc(cc1)O

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

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

AuxInfo 1/0/N:16,1,2,3,4,5,6,13,7,10,8,14,12,9,11,15,19,20,17,21,18/E:(2,3)(4,5)/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;;s7d13;s8s14;;d15;s9s13;s10;s12;s11s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s19;s20;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,-.4978,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-1.732,-.0025,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;-.8653,-.5013,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8677,-.9978,0;.8678,2.0138,0;3.911,1.2524,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;7.3775,-1.7692,0;-.869,2.0031,0;

Duplicates ChEBI34778

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34778.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34778.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34778.sdf

Formula	C₁₆H₁₂O₅
MW	284.27
InChIKey	DXYUAIFZCFRPTH-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	1.51
logP	2.8798
PSA	79.9
MR	78.458
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.27142
PM7_Total_Energy_ev	-3602.35898
PM7_Electronic_Energy_ev	-23116.48788
PM7_Dipole_Debye	4.49261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	290.2
PM7_COSMO_Volue_cubic_ang	313.37
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-4.851
PM7_Electronigativity_ev	4.851
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	2.959280809859155
OPENEYE_Name	7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromen-4-one
SMILES	c1cc(ccc1c2coc3cc(c(cc3c2=O)OC)O)O
Canonical_SMILES	COc1cc2c(cc1O)occ(c2=O)c1ccc(cc1)O
InChI	1/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
InChI_3D	1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,6,13,7,10,8,14,12,9,11,15,19,20,17,21,18/E:(2,3)(4,5)/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;;s7d13;s8s14;;d15;s9s13;s10;s12;s11s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s19;s20;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,-.4978,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-1.732,-.0025,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;-.8653,-.5013,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8677,-.9978,0;.8678,2.0138,0;3.911,1.2524,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;7.3775,-1.7692,0;-.869,2.0031,0;
Duplicates	ChEBI34778
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34778.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34778.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34778.sdf