CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194070 (107408)

Formula C₁₈H₁₄O₈

MW 358.3

InChIKey LHNLHJJGLDWGFS-GXYIPFEENA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 2.6026

PSA 118.59

MR 93.465

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.97114

PM7_Total_Energy_ev -4761.8117

PM7_Electronic_Energy_ev -34124.09792

PM7_Dipole_Debye 19.8214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.369

PM7_LUMO_Energy_ev 5.34

PM7_COSMO_Area_square_ang 348.18

PM7_COSMO_Volue_cubic_ang 383.13

PM7_Electron_Affinity_ev -5.34

PM7_Ionization_Energy_ev 1.369

PM7_Energy_Gap_ev 6.709

PM7_Global_Hardness_ev 3.3545

PM7_Global_Softness_ev 0.2981070204203309

PM7_Chemical_Potential_ev 1.9855

PM7_Electronigativity_ev -1.9855

PM7_Back_Donation_Energy_ev -0.838625

PM7_Electrophilicity_ev 0.5876002757489939

OPENEYE_Name 5-hydroxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromene-3,7-diolate

SMILES c1c(cc(c(c1OC)OC)OC)c2c(c(=O)c3c(o2)cc(cc3O)[O-])[O-]

Canonical_SMILES COc1c(OC)cc(cc1OC)c1oc2cc(O)cc(c2c(=O)c1O)O

InChI 1/C18H16O8/c1-23-12-4-8(5-13(24-2)18(12)25-3)17-16(22)15(21)14-10(20)6-9(19)7-11(14)26-17/h4-7,19-20,22H,1-3H3/p-2/fC18H14O8/h19,22h/q-2

InChI_3D 1S/C18H16O8/c1-23-12-4-8(5-13(24-2)18(12)25-3)17-16(22)15(21)14-10(20)6-9(19)7-11(14)26-17/h4-7,19-20,22H,1-3H3

AuxInfo 1/1/N:16,17,18,1,2,4,3,5,7,11,8,9,10,6,14,15,13,12,19,23,21,20,24,25,26,22/E:(1,2)(4,5)(12,13)(23,24)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCO-O-OOOOOOHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s4;s3d6;s1;d2;d4s6;d9s10;s5;s6;d13s14;;;;s7;s15;d14;s8s13;s11;s9s16;s10s17;s12s18;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3488,4.5014,0;7.8117,1.4882,0;6.9575,4.0005,0;-.8675,1.5031,0;4.3408,-.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;5.2151,4.002,0;6.9431,.9928,0;6.9552,3.0005,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;6.4575,4.0016,0;7.4575,3.9993,0;6.9587,4.5005,0;1.3004,-1.748,0;

Duplicates ChEBI194070

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194070.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194070.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194070.sdf

Formula	C₁₈H₁₄O₈
MW	358.3
InChIKey	LHNLHJJGLDWGFS-GXYIPFEENA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	2.6026
PSA	118.59
MR	93.465
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.97114
PM7_Total_Energy_ev	-4761.8117
PM7_Electronic_Energy_ev	-34124.09792
PM7_Dipole_Debye	19.8214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.369
PM7_LUMO_Energy_ev	5.34
PM7_COSMO_Area_square_ang	348.18
PM7_COSMO_Volue_cubic_ang	383.13
PM7_Electron_Affinity_ev	-5.34
PM7_Ionization_Energy_ev	1.369
PM7_Energy_Gap_ev	6.709
PM7_Global_Hardness_ev	3.3545
PM7_Global_Softness_ev	0.2981070204203309
PM7_Chemical_Potential_ev	1.9855
PM7_Electronigativity_ev	-1.9855
PM7_Back_Donation_Energy_ev	-0.838625
PM7_Electrophilicity_ev	0.5876002757489939
OPENEYE_Name	5-hydroxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromene-3,7-diolate
SMILES	c1c(cc(c(c1OC)OC)OC)c2c(c(=O)c3c(o2)cc(cc3O)[O-])[O-]
Canonical_SMILES	COc1c(OC)cc(cc1OC)c1oc2cc(O)cc(c2c(=O)c1O)O
InChI	1/C18H16O8/c1-23-12-4-8(5-13(24-2)18(12)25-3)17-16(22)15(21)14-10(20)6-9(19)7-11(14)26-17/h4-7,19-20,22H,1-3H3/p-2/fC18H14O8/h19,22h/q-2
InChI_3D	1S/C18H16O8/c1-23-12-4-8(5-13(24-2)18(12)25-3)17-16(22)15(21)14-10(20)6-9(19)7-11(14)26-17/h4-7,19-20,22H,1-3H3
AuxInfo	1/1/N:16,17,18,1,2,4,3,5,7,11,8,9,10,6,14,15,13,12,19,23,21,20,24,25,26,22/E:(1,2)(4,5)(12,13)(23,24)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCO-O-OOOOOOHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s4;s3d6;s1;d2;d4s6;d9s10;s5;s6;d13s14;;;;s7;s15;d14;s8s13;s11;s9s16;s10s17;s12s18;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3488,4.5014,0;7.8117,1.4882,0;6.9575,4.0005,0;-.8675,1.5031,0;4.3408,-.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;5.2151,4.002,0;6.9431,.9928,0;6.9552,3.0005,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;6.4575,4.0016,0;7.4575,3.9993,0;6.9587,4.5005,0;1.3004,-1.748,0;
Duplicates	ChEBI194070
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194070.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194070.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194070.sdf