CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181028 (96745)

Formula C₁₆H₁₈O₆

MW 306.31

InChIKey XJPCKCPPUGVPJL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

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 2.36

logP 2.7992

PSA 77.38

MR 81.892

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.55536

PM7_Total_Energy_ev -3978.02891

PM7_Electronic_Energy_ev -27594.69132

PM7_Dipole_Debye 2.68282

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -0.428

PM7_COSMO_Area_square_ang 327.57

PM7_COSMO_Volue_cubic_ang 354.83

PM7_Electron_Affinity_ev 0.428

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.7165

PM7_Electronigativity_ev 4.7165

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.5936075842369126

OPENEYE_Name 5-(3-hydroxy-4,5-dimethoxy-phenyl)-2,3-dimethoxy-phenol

SMILES c1c(cc(c(c1O)OC)OC)c2cc(c(c(c2)OC)OC)O

Canonical_SMILES COc1c(O)cc(cc1OC)c1cc(O)c(c(c1)OC)OC

InChI 1/C16H18O6/c1-19-13-7-9(5-11(17)15(13)21-3)10-6-12(18)16(22-4)14(8-10)20-2/h5-8,17-18H,1-4H3

InChI_3D 1S/C16H18O6/c1-19-13-7-9(5-11(17)15(13)21-3)10-6-12(18)16(22-4)14(8-10)20-2/h5-8,17-18H,1-4H3

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:40nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4s5;s1;s2;d3;d4;d7s9;d8s10;;;;;s7;s8;s9s13;s10s14;s11s15;s12s16;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:-.8675,.4975,0;.8675,-1.4975,0;.8675,.4975,0;-.8675,-1.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,-2.5027,0;.8675,1.5027,0;-.8675,-2.5027,0;0,2.0104,0;0,-3.0104,0;1.7379,3.0001,0;-2.5995,-2.4976,0;-.866,3.5104,0;.866,-4.5104,0;-1.735,2.0001,0;1.735,-3.0001,0;1.735,2.0001,0;-1.735,-3.0001,0;0,3.0104,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,-1.2469,0;1.3001,.2469,0;-1.3001,-1.2469,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.3483,-2.0653,0;-2.8508,-2.9299,0;-3.0318,-2.2463,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.616,-4.9434,0;1.116,-4.0774,0;1.299,-4.7604,0;-2.1673,1.7489,0;2.1673,-2.7489,0;

Duplicates ChEBI181028

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181028.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181028.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181028.sdf

Formula	C₁₆H₁₈O₆
MW	306.31
InChIKey	XJPCKCPPUGVPJL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
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	2.36
logP	2.7992
PSA	77.38
MR	81.892
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.55536
PM7_Total_Energy_ev	-3978.02891
PM7_Electronic_Energy_ev	-27594.69132
PM7_Dipole_Debye	2.68282
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-0.428
PM7_COSMO_Area_square_ang	327.57
PM7_COSMO_Volue_cubic_ang	354.83
PM7_Electron_Affinity_ev	0.428
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.7165
PM7_Electronigativity_ev	4.7165
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.5936075842369126
OPENEYE_Name	5-(3-hydroxy-4,5-dimethoxy-phenyl)-2,3-dimethoxy-phenol
SMILES	c1c(cc(c(c1O)OC)OC)c2cc(c(c(c2)OC)OC)O
Canonical_SMILES	COc1c(O)cc(cc1OC)c1cc(O)c(c(c1)OC)OC
InChI	1/C16H18O6/c1-19-13-7-9(5-11(17)15(13)21-3)10-6-12(18)16(22-4)14(8-10)20-2/h5-8,17-18H,1-4H3
InChI_3D	1S/C16H18O6/c1-19-13-7-9(5-11(17)15(13)21-3)10-6-12(18)16(22-4)14(8-10)20-2/h5-8,17-18H,1-4H3
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:40nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4s5;s1;s2;d3;d4;d7s9;d8s10;;;;;s7;s8;s9s13;s10s14;s11s15;s12s16;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:-.8675,.4975,0;.8675,-1.4975,0;.8675,.4975,0;-.8675,-1.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,-2.5027,0;.8675,1.5027,0;-.8675,-2.5027,0;0,2.0104,0;0,-3.0104,0;1.7379,3.0001,0;-2.5995,-2.4976,0;-.866,3.5104,0;.866,-4.5104,0;-1.735,2.0001,0;1.735,-3.0001,0;1.735,2.0001,0;-1.735,-3.0001,0;0,3.0104,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,-1.2469,0;1.3001,.2469,0;-1.3001,-1.2469,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.3483,-2.0653,0;-2.8508,-2.9299,0;-3.0318,-2.2463,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.616,-4.9434,0;1.116,-4.0774,0;1.299,-4.7604,0;-2.1673,1.7489,0;2.1673,-2.7489,0;
Duplicates	ChEBI181028
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181028.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181028.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181028.sdf