CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193370 (106718)

Formula C₁₈H₁₆O₈

MW 360.32

InChIKey KUONMAVDKWYILZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 2.6026

PSA 118.59

MR 93.465

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.48735

PM7_Total_Energy_ev -4787.00007

PM7_Electronic_Energy_ev -36171.16943

PM7_Dipole_Debye 6.33399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -0.801

PM7_COSMO_Area_square_ang 342.58

PM7_COSMO_Volue_cubic_ang 390.64

PM7_Electron_Affinity_ev 0.801

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 8.186

PM7_Global_Hardness_ev 4.093

PM7_Global_Softness_ev 0.2443195699975568

PM7_Chemical_Potential_ev -4.894

PM7_Electronigativity_ev 4.894

PM7_Back_Donation_Energy_ev -1.02325

PM7_Electrophilicity_ev 2.9258778402150014

OPENEYE_Name 2-(2,3-dihydroxyphenyl)-5-hydroxy-3,7,8-trimethoxy-chromen-4-one

SMILES c1cc(c(c(c1)O)O)c2c(c(=O)c3c(o2)c(c(cc3O)OC)OC)OC

Canonical_SMILES COc1cc(O)c2c(c1OC)oc(c(c2=O)OC)c1cccc(c1O)O

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

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

AuxInfo 1/0/N:16,17,18,1,2,3,4,5,8,9,10,6,11,14,13,12,7,15,21,22,23,19,24,25,26,20/rA:42nCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d3;d4s6;s4;d5s8;s7d10;s5;s6;d13s14;;;;d14;s7s13;s8;s9;s11;s10s16;s12s17;s15s18;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;/rC:6.0797,1.4921,0;5.2125,.9942,0;6.0879,2.4921,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.22,2.9993,0;.868,-.4978,0;0,1.0057,0;4.344,2.5065,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.3827,1.3736,0;.0014,3.0135,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2283,3.9993,0;.8675,-1.4978,0;3.4806,3.0111,0;-1.5182,1.8762,0;.8676,2.5138,0;4.3408,-.5059,0;6.5114,1.2398,0;5.2105,.4942,0;6.5226,2.7392,0;-.4327,-.2506,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;4.7973,4.2528,0;1.3004,-1.748,0;3.0463,2.7634,0;

Duplicates ChEBI193370

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193370.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193370.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193370.sdf

Formula	C₁₈H₁₆O₈
MW	360.32
InChIKey	KUONMAVDKWYILZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	2.6026
PSA	118.59
MR	93.465
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.48735
PM7_Total_Energy_ev	-4787.00007
PM7_Electronic_Energy_ev	-36171.16943
PM7_Dipole_Debye	6.33399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-0.801
PM7_COSMO_Area_square_ang	342.58
PM7_COSMO_Volue_cubic_ang	390.64
PM7_Electron_Affinity_ev	0.801
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	8.186
PM7_Global_Hardness_ev	4.093
PM7_Global_Softness_ev	0.2443195699975568
PM7_Chemical_Potential_ev	-4.894
PM7_Electronigativity_ev	4.894
PM7_Back_Donation_Energy_ev	-1.02325
PM7_Electrophilicity_ev	2.9258778402150014
OPENEYE_Name	2-(2,3-dihydroxyphenyl)-5-hydroxy-3,7,8-trimethoxy-chromen-4-one
SMILES	c1cc(c(c(c1)O)O)c2c(c(=O)c3c(o2)c(c(cc3O)OC)OC)OC
Canonical_SMILES	COc1cc(O)c2c(c1OC)oc(c(c2=O)OC)c1cccc(c1O)O
InChI	1/C18H16O8/c1-23-11-7-10(20)12-14(22)18(25-3)15(26-17(12)16(11)24-2)8-5-4-6-9(19)13(8)21/h4-7,19-21H,1-3H3
InChI_3D	1S/C18H16O8/c1-23-11-7-10(20)12-14(22)18(25-3)15(26-17(12)16(11)24-2)8-5-4-6-9(19)13(8)21/h4-7,19-21H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,5,8,9,10,6,11,14,13,12,7,15,21,22,23,19,24,25,26,20/rA:42nCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d3;d4s6;s4;d5s8;s7d10;s5;s6;d13s14;;;;d14;s7s13;s8;s9;s11;s10s16;s12s17;s15s18;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;/rC:6.0797,1.4921,0;5.2125,.9942,0;6.0879,2.4921,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.22,2.9993,0;.868,-.4978,0;0,1.0057,0;4.344,2.5065,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.3827,1.3736,0;.0014,3.0135,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2283,3.9993,0;.8675,-1.4978,0;3.4806,3.0111,0;-1.5182,1.8762,0;.8676,2.5138,0;4.3408,-.5059,0;6.5114,1.2398,0;5.2105,.4942,0;6.5226,2.7392,0;-.4327,-.2506,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;4.7973,4.2528,0;1.3004,-1.748,0;3.0463,2.7634,0;
Duplicates	ChEBI193370
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193370.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193370.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193370.sdf