CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2941 (928)

Formula C₁₇H₁₄O₈

MW 346.29

InChIKey KIGVXRGRNLQNNI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 2.2996

PSA 129.59

MR 88.996

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.16508

PM7_Total_Energy_ev -4637.49217

PM7_Electronic_Energy_ev -32803.88904

PM7_Dipole_Debye 3.26693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 333.27

PM7_COSMO_Volue_cubic_ang 366.76

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -5.0705

PM7_Electronigativity_ev 5.0705

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 3.213344613173353

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)OC)O)O

Canonical_SMILES COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)OC

InChI 1/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3

InChI_3D 1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,8,9,10,7,6,11,14,13,12,15,20,21,22,23,18,24,25,19/rA:39nCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;;d14;s7s13;s8;s9;s10;s11;s12s16;s15s17;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8639,-1.5013,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9475,3.5016,0;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI2941

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2941.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2941.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2941.sdf

Formula	C₁₇H₁₄O₈
MW	346.29
InChIKey	KIGVXRGRNLQNNI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	2.2996
PSA	129.59
MR	88.996
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.16508
PM7_Total_Energy_ev	-4637.49217
PM7_Electronic_Energy_ev	-32803.88904
PM7_Dipole_Debye	3.26693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	333.27
PM7_COSMO_Volue_cubic_ang	366.76
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-5.0705
PM7_Electronigativity_ev	5.0705
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	3.213344613173353
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)OC)O)O
Canonical_SMILES	COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)OC
InChI	1/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3
InChI_3D	1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,8,9,10,7,6,11,14,13,12,15,20,21,22,23,18,24,25,19/rA:39nCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;;d14;s7s13;s8;s9;s10;s11;s12s16;s15s17;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8639,-1.5013,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9475,3.5016,0;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI2941
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2941.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2941.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2941.sdf