CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2506 (626)

Formula C₁₇H₁₄O₅

MW 298.29

InChIKey KJGPBYUQZLUKLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.1828

PSA 68.9

MR 82.927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.80451

PM7_Total_Energy_ev -3751.85727

PM7_Electronic_Energy_ev -24882.49696

PM7_Dipole_Debye 3.72814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 309.65

PM7_COSMO_Volue_cubic_ang 333.9

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -4.76

PM7_Electronigativity_ev 4.76

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 2.871685678073511

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

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

Canonical_SMILES COc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)O)OC

InChI 1/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3

InChI_3D 1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,6,13,7,10,8,14,12,9,11,15,20,18,21,22,19/E:(3,4)(5,6)/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;;s7d13;s8s14;;;d15;s9s13;s12;s10s16;s11s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;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;7.8112,-1.5204,0;-1.732,-.0025,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9438,-2.0181,0;-.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;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.869,2.0031,0;

Duplicates ChEBI2506

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2506.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2506.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2506.sdf

Formula	C₁₇H₁₄O₅
MW	298.29
InChIKey	KJGPBYUQZLUKLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.1828
PSA	68.9
MR	82.927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.80451
PM7_Total_Energy_ev	-3751.85727
PM7_Electronic_Energy_ev	-24882.49696
PM7_Dipole_Debye	3.72814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	309.65
PM7_COSMO_Volue_cubic_ang	333.9
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-4.76
PM7_Electronigativity_ev	4.76
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	2.871685678073511
OPENEYE_Name	7-hydroxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2coc3cc(c(cc3c2=O)OC)O)OC
Canonical_SMILES	COc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)O)OC
InChI	1/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3
InChI_3D	1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,6,13,7,10,8,14,12,9,11,15,20,18,21,22,19/E:(3,4)(5,6)/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;;s7d13;s8s14;;;d15;s9s13;s12;s10s16;s11s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;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;7.8112,-1.5204,0;-1.732,-.0025,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9438,-2.0181,0;-.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;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.869,2.0031,0;
Duplicates	ChEBI2506
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2506.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2506.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2506.sdf