CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187786_s0 (102191)

Formula C₁₈H₂₀O₆

MW 332.35

InChIKey PBWGVJJXWOVHFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.8423

PSA 77.38

MR 88.602

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.23202

PM7_Total_Energy_ev -4251.31503

PM7_Electronic_Energy_ev -32097.41974

PM7_Dipole_Debye 4.37658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -0.243

PM7_COSMO_Area_square_ang 338.45

PM7_COSMO_Volue_cubic_ang 387.13

PM7_Electron_Affinity_ev 0.243

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -4.442

PM7_Electronigativity_ev 4.442

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 2.3495313169802334

OPENEYE_Name (3~{R})-3-(4-hydroxy-2,3,6-trimethoxy-phenyl)chroman-7-ol

SMILES c1cc(cc2c1CC(CO2)c3c(cc(c(c3OC)OC)O)OC)O

Canonical_SMILES COc1cc(O)c(c(c1[C@@H]1COc2c(C1)ccc(c2)O)OC)OC

InChI 1/C18H20O6/c1-21-15-8-13(20)17(22-2)18(23-3)16(15)11-6-10-4-5-12(19)7-14(10)24-9-11/h4-5,7-8,11,19-20H,6,9H2,1-3H3

InChI_3D 1S/C18H20O6/c1-21-15-8-13(20)17(22-2)18(23-3)16(15)11-6-10-4-5-12(19)7-14(10)24-9-11/h4-5,7-8,11,19-20H,6,9H2,1-3H3/t11-/m0/s1

AuxInfo 1/0/N:16,18,17,1,2,13,3,4,14,5,15,8,10,7,9,6,12,11,20,21,22,24,23,19/rA:44cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s3d5;s2d3;d4s6;s4;d6;d10s11;s5;;s6s13s14;;;;s7s14;s8;s10;s9s16;s11s17;s12s18;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;/rC:.868,-.4978,0;;.868,1.5138,0;6.5301,1.4107,0;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;0,1.0057,0;5.5457,1.2349,0;7.1757,.6402,0;5.8457,-.4741,0;6.8367,-.3061,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.2462,2.9409,0;5.881,-2.8847,0;8.4639,-.8997,0;2.6052,1.5109,0;-.8675,1.5031,0;8.1601,.816,0;4.9035,2.0015,0;5.2411,-2.1163,0;7.4789,-1.0726,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;6.7008,1.8807,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;5.7159,2.7695,0;4.7765,3.1123,0;5.4176,3.4106,0;6.2652,-2.5647,0;5.4968,-3.2047,0;6.201,-3.2689,0;8.3774,-.4073,0;8.5503,-1.3922,0;8.9564,-.8133,0;-1.2998,1.2518,0;8.3301,1.2862,0;

Duplicates ChEBI187786_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187786_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187786_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187786_s0.sdf

Formula	C₁₈H₂₀O₆
MW	332.35
InChIKey	PBWGVJJXWOVHFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.8423
PSA	77.38
MR	88.602
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.23202
PM7_Total_Energy_ev	-4251.31503
PM7_Electronic_Energy_ev	-32097.41974
PM7_Dipole_Debye	4.37658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-0.243
PM7_COSMO_Area_square_ang	338.45
PM7_COSMO_Volue_cubic_ang	387.13
PM7_Electron_Affinity_ev	0.243
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-4.442
PM7_Electronigativity_ev	4.442
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	2.3495313169802334
OPENEYE_Name	(3~{R})-3-(4-hydroxy-2,3,6-trimethoxy-phenyl)chroman-7-ol
SMILES	c1cc(cc2c1CC(CO2)c3c(cc(c(c3OC)OC)O)OC)O
Canonical_SMILES	COc1cc(O)c(c(c1[C@@H]1COc2c(C1)ccc(c2)O)OC)OC
InChI	1/C18H20O6/c1-21-15-8-13(20)17(22-2)18(23-3)16(15)11-6-10-4-5-12(19)7-14(10)24-9-11/h4-5,7-8,11,19-20H,6,9H2,1-3H3
InChI_3D	1S/C18H20O6/c1-21-15-8-13(20)17(22-2)18(23-3)16(15)11-6-10-4-5-12(19)7-14(10)24-9-11/h4-5,7-8,11,19-20H,6,9H2,1-3H3/t11-/m0/s1
AuxInfo	1/0/N:16,18,17,1,2,13,3,4,14,5,15,8,10,7,9,6,12,11,20,21,22,24,23,19/rA:44cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s3d5;s2d3;d4s6;s4;d6;d10s11;s5;;s6s13s14;;;;s7s14;s8;s10;s9s16;s11s17;s12s18;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;/rC:.868,-.4978,0;;.868,1.5138,0;6.5301,1.4107,0;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;0,1.0057,0;5.5457,1.2349,0;7.1757,.6402,0;5.8457,-.4741,0;6.8367,-.3061,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.2462,2.9409,0;5.881,-2.8847,0;8.4639,-.8997,0;2.6052,1.5109,0;-.8675,1.5031,0;8.1601,.816,0;4.9035,2.0015,0;5.2411,-2.1163,0;7.4789,-1.0726,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;6.7008,1.8807,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;5.7159,2.7695,0;4.7765,3.1123,0;5.4176,3.4106,0;6.2652,-2.5647,0;5.4968,-3.2047,0;6.201,-3.2689,0;8.3774,-.4073,0;8.5503,-1.3922,0;8.9564,-.8133,0;-1.2998,1.2518,0;8.3301,1.2862,0;
Duplicates	ChEBI187786_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187786_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187786_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187786_s0.sdf