CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180416 (96268)

Formula C₁₈H₁₆O₉

MW 376.32

InChIKey NIGNLUGNIQKBLO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 2.3082

PSA 138.82

MR 95.488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.07808

PM7_Total_Energy_ev -5082.27758

PM7_Electronic_Energy_ev -37578.43727

PM7_Dipole_Debye 5.08

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 358.88

PM7_COSMO_Volue_cubic_ang 394.6

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 7.746

PM7_Global_Hardness_ev 3.873

PM7_Global_Softness_ev 0.2581977794990963

PM7_Chemical_Potential_ev -4.949

PM7_Electronigativity_ev 4.949

PM7_Back_Donation_Energy_ev -0.96825

PM7_Electrophilicity_ev 3.161967596178673

OPENEYE_Name 5,6,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-3-methoxy-chromen-4-one

SMILES c1c(cc(c(c1OC)O)OC)c2c(c(=O)c3c(o2)cc(c(c3O)O)O)OC

Canonical_SMILES COc1cc(cc(c1O)OC)c1oc2cc(O)c(c(c2c(=O)c1OC)O)O

InChI 1/C18H16O9/c1-24-10-4-7(5-11(25-2)14(10)21)17-18(26-3)16(23)12-9(27-17)6-8(19)13(20)15(12)22/h4-6,19-22H,1-3H3

InChI_3D 1S/C18H16O9/c1-24-10-4-7(5-11(25-2)14(10)21)17-18(26-3)16(23)12-9(27-17)6-8(19)13(20)15(12)22/h4-6,19-22H,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,3,4,9,6,7,8,5,12,11,10,14,13,15,21,24,23,22,19,25,26,27,20/E:(1,2)(4,5)(10,11)(24,25)/rA:43nCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;;d3s5;s1;d2;s3;d5;d7s8;d9s10;s4;s5;d13s14;;;;d14;s6s13;s9;s10;s11;s12;s7s16;s8s17;s15s18;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.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;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;-.8653,-.5013,0;5.2151,4.002,0;6.9431,.9928,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;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;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.9563,3.5005,0;-.8646,-1.0013,0;

Duplicates ChEBI180416

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180416.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180416.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180416.sdf

Formula	C₁₈H₁₆O₉
MW	376.32
InChIKey	NIGNLUGNIQKBLO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	2.3082
PSA	138.82
MR	95.488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.07808
PM7_Total_Energy_ev	-5082.27758
PM7_Electronic_Energy_ev	-37578.43727
PM7_Dipole_Debye	5.08
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	358.88
PM7_COSMO_Volue_cubic_ang	394.6
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	7.746
PM7_Global_Hardness_ev	3.873
PM7_Global_Softness_ev	0.2581977794990963
PM7_Chemical_Potential_ev	-4.949
PM7_Electronigativity_ev	4.949
PM7_Back_Donation_Energy_ev	-0.96825
PM7_Electrophilicity_ev	3.161967596178673
OPENEYE_Name	5,6,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-3-methoxy-chromen-4-one
SMILES	c1c(cc(c(c1OC)O)OC)c2c(c(=O)c3c(o2)cc(c(c3O)O)O)OC
Canonical_SMILES	COc1cc(cc(c1O)OC)c1oc2cc(O)c(c(c2c(=O)c1OC)O)O
InChI	1/C18H16O9/c1-24-10-4-7(5-11(25-2)14(10)21)17-18(26-3)16(23)12-9(27-17)6-8(19)13(20)15(12)22/h4-6,19-22H,1-3H3
InChI_3D	1S/C18H16O9/c1-24-10-4-7(5-11(25-2)14(10)21)17-18(26-3)16(23)12-9(27-17)6-8(19)13(20)15(12)22/h4-6,19-22H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,9,6,7,8,5,12,11,10,14,13,15,21,24,23,22,19,25,26,27,20/E:(1,2)(4,5)(10,11)(24,25)/rA:43nCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;;d3s5;s1;d2;s3;d5;d7s8;d9s10;s4;s5;d13s14;;;;d14;s6s13;s9;s10;s11;s12;s7s16;s8s17;s15s18;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.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;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;-.8653,-.5013,0;5.2151,4.002,0;6.9431,.9928,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;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;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.9563,3.5005,0;-.8646,-1.0013,0;
Duplicates	ChEBI180416
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180416.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180416.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180416.sdf