CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193390 (106733)

Formula C₁₉H₂₂O₇

MW 362.38

InChIKey WLBRDEZXTKMHFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 2.8509

PSA 86.61

MR 95.094

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.43485

PM7_Total_Energy_ev -4695.70697

PM7_Electronic_Energy_ev -36531.34027

PM7_Dipole_Debye 0.59762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -0.225

PM7_COSMO_Area_square_ang 367.22

PM7_COSMO_Volue_cubic_ang 416.75

PM7_Electron_Affinity_ev 0.225

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 8.731

PM7_Global_Hardness_ev 4.3655

PM7_Global_Softness_ev 0.2290688351849731

PM7_Chemical_Potential_ev -4.5905

PM7_Electronigativity_ev 4.5905

PM7_Back_Donation_Energy_ev -1.091375

PM7_Electrophilicity_ev 2.4135483048906194

OPENEYE_Name (3~{S})-3-(3-hydroxy-2,4,5-trimethoxy-phenyl)-8-methoxy-chroman-7-ol

SMILES c1cc(c(c2c1CC(CO2)c3cc(c(c(c3OC)O)OC)OC)OC)O

Canonical_SMILES COc1cc([C@H]2COc3c(C2)ccc(c3OC)O)c(c(c1OC)O)OC

InChI 1/C19H22O7/c1-22-14-8-12(17(23-2)15(21)19(14)25-4)11-7-10-5-6-13(20)18(24-3)16(10)26-9-11/h5-6,8,11,20-21H,7,9H2,1-4H3

InChI_3D 1S/C19H22O7/c1-22-14-8-12(17(23-2)15(21)19(14)25-4)11-7-10-5-6-13(20)18(24-3)16(10)26-9-11/h5-6,8,11,20-21H,7,9H2,1-4H3/t11-/m1/s1

AuxInfo 1/0/N:16,17,18,19,1,2,13,3,14,4,15,5,7,8,11,6,9,10,12,21,22,23,24,25,26,20/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;d4;s2;s3;s5;s6d7;d9;d8s11;s4;;s5s13s14;;;;;s6s14;s7;s11;s8s16;s9s17;s10s18;s12s19;s1;s2;s3;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s22;/rC:.868,-.4978,0;;4.8027,1.1078,0;1.736,-.0012,0;4.4613,.1679,0;1.7374,1.0057,0;0,1.0057,0;5.793,1.2802,0;5.1002,-.6015,0;.868,1.5138,0;6.0905,-.4291,0;6.4419,.5126,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;7.119,2.3945,0;3.5102,-2.4138,0;.0014,3.0135,0;8.0682,-.0834,0;2.6052,1.5109,0;-.8675,1.5031,0;6.7293,-1.1985,0;6.1343,2.2201,0;4.4956,-2.2437,0;.8676,2.5138,0;7.4271,.6841,0;.8677,-.9978,0;-.4327,-.2506,0;4.4816,1.4911,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;7.2062,1.9022,0;7.0318,2.8868,0;7.6113,2.4817,0;3.4252,-1.9211,0;3.5952,-2.9065,0;3.0175,-2.4988,0;.2513,3.4466,0;-.2484,2.5804,0;-.4317,3.2633,0;7.6845,-.404,0;8.4519,.2371,0;8.3887,-.4671,0;-1.2998,1.2518,0;6.5559,-1.6674,0;

Duplicates ChEBI193390

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193390.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193390.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193390.sdf

Formula	C₁₉H₂₂O₇
MW	362.38
InChIKey	WLBRDEZXTKMHFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	2.8509
PSA	86.61
MR	95.094
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.43485
PM7_Total_Energy_ev	-4695.70697
PM7_Electronic_Energy_ev	-36531.34027
PM7_Dipole_Debye	0.59762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-0.225
PM7_COSMO_Area_square_ang	367.22
PM7_COSMO_Volue_cubic_ang	416.75
PM7_Electron_Affinity_ev	0.225
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	8.731
PM7_Global_Hardness_ev	4.3655
PM7_Global_Softness_ev	0.2290688351849731
PM7_Chemical_Potential_ev	-4.5905
PM7_Electronigativity_ev	4.5905
PM7_Back_Donation_Energy_ev	-1.091375
PM7_Electrophilicity_ev	2.4135483048906194
OPENEYE_Name	(3~{S})-3-(3-hydroxy-2,4,5-trimethoxy-phenyl)-8-methoxy-chroman-7-ol
SMILES	c1cc(c(c2c1CC(CO2)c3cc(c(c(c3OC)O)OC)OC)OC)O
Canonical_SMILES	COc1cc([C@H]2COc3c(C2)ccc(c3OC)O)c(c(c1OC)O)OC
InChI	1/C19H22O7/c1-22-14-8-12(17(23-2)15(21)19(14)25-4)11-7-10-5-6-13(20)18(24-3)16(10)26-9-11/h5-6,8,11,20-21H,7,9H2,1-4H3
InChI_3D	1S/C19H22O7/c1-22-14-8-12(17(23-2)15(21)19(14)25-4)11-7-10-5-6-13(20)18(24-3)16(10)26-9-11/h5-6,8,11,20-21H,7,9H2,1-4H3/t11-/m1/s1
AuxInfo	1/0/N:16,17,18,19,1,2,13,3,14,4,15,5,7,8,11,6,9,10,12,21,22,23,24,25,26,20/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;d4;s2;s3;s5;s6d7;d9;d8s11;s4;;s5s13s14;;;;;s6s14;s7;s11;s8s16;s9s17;s10s18;s12s19;s1;s2;s3;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s22;/rC:.868,-.4978,0;;4.8027,1.1078,0;1.736,-.0012,0;4.4613,.1679,0;1.7374,1.0057,0;0,1.0057,0;5.793,1.2802,0;5.1002,-.6015,0;.868,1.5138,0;6.0905,-.4291,0;6.4419,.5126,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;7.119,2.3945,0;3.5102,-2.4138,0;.0014,3.0135,0;8.0682,-.0834,0;2.6052,1.5109,0;-.8675,1.5031,0;6.7293,-1.1985,0;6.1343,2.2201,0;4.4956,-2.2437,0;.8676,2.5138,0;7.4271,.6841,0;.8677,-.9978,0;-.4327,-.2506,0;4.4816,1.4911,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;7.2062,1.9022,0;7.0318,2.8868,0;7.6113,2.4817,0;3.4252,-1.9211,0;3.5952,-2.9065,0;3.0175,-2.4988,0;.2513,3.4466,0;-.2484,2.5804,0;-.4317,3.2633,0;7.6845,-.404,0;8.4519,.2371,0;8.3887,-.4671,0;-1.2998,1.2518,0;6.5559,-1.6674,0;
Duplicates	ChEBI193390
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193390.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193390.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193390.sdf