CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180423 (96275)

Formula C₁₈H₁₆O₉

MW 376.32

InChIKey GNHURUAFLJVHLD-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 0.74

logP 2.3082

PSA 138.82

MR 95.488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.79987

PM7_Total_Energy_ev -5082.24256

PM7_Electronic_Energy_ev -37792.3386

PM7_Dipole_Debye 8.47505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 356.95

PM7_COSMO_Volue_cubic_ang 398.71

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -4.685

PM7_Electronigativity_ev 4.685

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 2.814003205128205

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

SMILES c1cc(c(c(c1c2c(c(=O)c3c(o2)cc(c(c3O)O)OC)OC)O)O)OC

Canonical_SMILES COc1ccc(c(c1O)O)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)O

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

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

AuxInfo 1/0/N:16,17,18,1,2,3,4,7,6,8,5,9,11,12,10,14,13,15,21,23,24,22,19,25,26,27,20/rA:43nCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3s5;s2;s3;d4;d5;d7s9;d8s10;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:4.3484,2.5014,0;5.2134,3.0032,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;0,1.0057,0;5.2147,.998,0;.868,-.4978,0;6.0885,1.4947,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.9464,4.0016,0;-1.732,1.0005,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2108,-.002,0;.8675,-1.4978,0;6.9541,.9939,0;-.8653,-.5013,0;6.9485,3.0016,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;.8678,2.0138,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;5.6429,-.2536,0;1.3004,-1.748,0;7.3874,1.2435,0;-.8646,-1.0013,0;

Duplicates ChEBI180423

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180423.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180423.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180423.sdf

Formula	C₁₈H₁₆O₉
MW	376.32
InChIKey	GNHURUAFLJVHLD-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	0.74
logP	2.3082
PSA	138.82
MR	95.488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.79987
PM7_Total_Energy_ev	-5082.24256
PM7_Electronic_Energy_ev	-37792.3386
PM7_Dipole_Debye	8.47505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	356.95
PM7_COSMO_Volue_cubic_ang	398.71
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-4.685
PM7_Electronigativity_ev	4.685
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	2.814003205128205
OPENEYE_Name	2-(2,3-dihydroxy-4-methoxy-phenyl)-5,6-dihydroxy-3,7-dimethoxy-chromen-4-one
SMILES	c1cc(c(c(c1c2c(c(=O)c3c(o2)cc(c(c3O)O)OC)OC)O)O)OC
Canonical_SMILES	COc1ccc(c(c1O)O)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)O
InChI	1/C18H16O9/c1-24-8-5-4-7(12(19)13(8)20)17-18(26-3)16(23)11-9(27-17)6-10(25-2)14(21)15(11)22/h4-6,19-22H,1-3H3
InChI_3D	1S/C18H16O9/c1-24-8-5-4-7(12(19)13(8)20)17-18(26-3)16(23)11-9(27-17)6-10(25-2)14(21)15(11)22/h4-6,19-22H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,7,6,8,5,9,11,12,10,14,13,15,21,23,24,22,19,25,26,27,20/rA:43nCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3s5;s2;s3;d4;d5;d7s9;d8s10;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:4.3484,2.5014,0;5.2134,3.0032,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;0,1.0057,0;5.2147,.998,0;.868,-.4978,0;6.0885,1.4947,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.9464,4.0016,0;-1.732,1.0005,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2108,-.002,0;.8675,-1.4978,0;6.9541,.9939,0;-.8653,-.5013,0;6.9485,3.0016,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;.8678,2.0138,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;5.6429,-.2536,0;1.3004,-1.748,0;7.3874,1.2435,0;-.8646,-1.0013,0;
Duplicates	ChEBI180423
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180423.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180423.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180423.sdf