CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182191 (97415)

Formula C₁₉H₁₈O₉

MW 390.35

InChIKey WTTGIVJDHDPLCL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 2.6112

PSA 127.82

MR 99.957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.9648

PM7_Total_Energy_ev -5231.729

PM7_Electronic_Energy_ev -39899.31555

PM7_Dipole_Debye 4.82878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev -1.069

PM7_COSMO_Area_square_ang 375.91

PM7_COSMO_Volue_cubic_ang 419.59

PM7_Electron_Affinity_ev 1.069

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -5.1065

PM7_Electronigativity_ev 5.1065

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 3.229268390092879

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

SMILES c1c(cc(c(c1O)OC)OC)c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)OC

Canonical_SMILES COc1c(O)cc(cc1OC)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC

InChI 1/C19H18O9/c1-24-12-6-8(5-9(20)17(12)25-2)16-19(27-4)15(23)13-11(28-16)7-10(21)18(26-3)14(13)22/h5-7,20-22H,1-4H3

InChI_3D 1S/C19H18O9/c1-24-12-6-8(5-9(20)17(12)25-2)16-19(27-4)15(23)13-11(28-16)7-10(21)18(26-3)14(13)22/h5-7,20-22H,1-4H3

AuxInfo 1/0/N:16,17,18,19,1,2,3,4,7,9,6,8,5,10,14,13,11,12,15,22,23,24,20,25,26,27,28,21/rA:46nCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;d3s5;s1;d2;s3;d5;d7s8;d9s10;s4;s5;d13s14;;;;;d14;s6s13;s7;s9;s10;s8s16;s11s17;s12s18;s15s19;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;/rC:5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;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;7.82,2.4985,0;-.8639,-1.5013,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2151,4.002,0;6.9552,3.0005,0;-.8653,-.5013,0;4.3408,-.5059,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-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;6.9404,.4928,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI182191

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182191.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182191.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182191.sdf

Formula	C₁₉H₁₈O₉
MW	390.35
InChIKey	WTTGIVJDHDPLCL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	2.6112
PSA	127.82
MR	99.957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.9648
PM7_Total_Energy_ev	-5231.729
PM7_Electronic_Energy_ev	-39899.31555
PM7_Dipole_Debye	4.82878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	-1.069
PM7_COSMO_Area_square_ang	375.91
PM7_COSMO_Volue_cubic_ang	419.59
PM7_Electron_Affinity_ev	1.069
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-5.1065
PM7_Electronigativity_ev	5.1065
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	3.229268390092879
OPENEYE_Name	5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxy-phenyl)-3,6-dimethoxy-chromen-4-one
SMILES	c1c(cc(c(c1O)OC)OC)c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)OC
Canonical_SMILES	COc1c(O)cc(cc1OC)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC
InChI	1/C19H18O9/c1-24-12-6-8(5-9(20)17(12)25-2)16-19(27-4)15(23)13-11(28-16)7-10(21)18(26-3)14(13)22/h5-7,20-22H,1-4H3
InChI_3D	1S/C19H18O9/c1-24-12-6-8(5-9(20)17(12)25-2)16-19(27-4)15(23)13-11(28-16)7-10(21)18(26-3)14(13)22/h5-7,20-22H,1-4H3
AuxInfo	1/0/N:16,17,18,19,1,2,3,4,7,9,6,8,5,10,14,13,11,12,15,22,23,24,20,25,26,27,28,21/rA:46nCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;d3s5;s1;d2;s3;d5;d7s8;d9s10;s4;s5;d13s14;;;;;d14;s6s13;s7;s9;s10;s8s16;s11s17;s12s18;s15s19;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;/rC:5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;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;7.82,2.4985,0;-.8639,-1.5013,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2151,4.002,0;6.9552,3.0005,0;-.8653,-.5013,0;4.3408,-.5059,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-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;6.9404,.4928,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI182191
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182191.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182191.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182191.sdf