CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186768_s0 (101259)

Formula C₁₈H₁₈O₆

MW 330.34

InChIKey OZQWBGZVPYGMPN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 2.7389

PSA 74.22

MR 86.1393

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.09616

PM7_Total_Energy_ev -4223.63827

PM7_Electronic_Energy_ev -31250.38135

PM7_Dipole_Debye 5.62111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 333.41

PM7_COSMO_Volue_cubic_ang 381.73

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 8.368

PM7_Global_Hardness_ev 4.184

PM7_Global_Softness_ev 0.2390057361376673

PM7_Chemical_Potential_ev -4.749

PM7_Electronigativity_ev 4.749

PM7_Back_Donation_Energy_ev -1.046

PM7_Electrophilicity_ev 2.6951483030592733

OPENEYE_Name (3~{R})-1-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3-hydroxy-3-phenyl-propan-1-one

SMILES c1ccc(cc1)C(CC(=O)c2c(cc3c(c2OC)OCO3)OC)O

Canonical_SMILES COc1cc2OCOc2c(c1C(=O)C[C@H](c1ccccc1)O)OC

InChI 1/C18H18O6/c1-21-14-9-15-17(24-10-23-15)18(22-2)16(14)13(20)8-12(19)11-6-4-3-5-7-11/h3-7,9,12,19H,8,10H2,1-2H3

InChI_3D 1S/C18H18O6/c1-21-14-9-15-17(24-10-23-15)18(22-2)16(14)13(20)8-12(19)11-6-4-3-5-7-11/h3-7,9,12,19H,8,10H2,1-2H3/t12-/m1/s1

AuxInfo 1/0/N:15,16,1,2,3,4,5,17,6,14,8,18,13,11,9,7,10,12,22,19,23,24,20,21/E:(4,5)(6,7)/rA:42cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;s6d7;s7d10;s7;;;;s13;s8s17;d13;s9s14;s10s14;s18;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s22;/rC:-5.1993,-2.0203,0;-5.2051,-1.0203,0;-4.3332,-2.5203,0;-4.3361,-.5152,0;-3.4642,-2.0152,0;.868,-1.5037,0;;-3.4612,-1.0101,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;.868,.5079,0;-.8675,.4975,0;3.2858,-.5036,0;-.8639,-2.507,0;1.734,2.0079,0;-1.732,-.005,0;-2.5966,-.5076,0;-.8704,1.4975,0;2.6938,-1.3184,0;2.6938,.311,0;-3.0991,.357,0;-.8653,-1.507,0;.868,1.5079,0;-5.6316,-2.2716,0;-5.6392,-.7722,0;-4.3325,-3.0203,0;-4.339,-.0152,0;-3.0312,-2.2652,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;-1.4808,-.4373,0;-1.9833,.4272,0;-2.3454,-.9398,0;-2.8504,.7907,0;

Duplicates ChEBI186768_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186768_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186768_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186768_s0.sdf

Formula	C₁₈H₁₈O₆
MW	330.34
InChIKey	OZQWBGZVPYGMPN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	2.7389
PSA	74.22
MR	86.1393
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.09616
PM7_Total_Energy_ev	-4223.63827
PM7_Electronic_Energy_ev	-31250.38135
PM7_Dipole_Debye	5.62111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	333.41
PM7_COSMO_Volue_cubic_ang	381.73
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	8.368
PM7_Global_Hardness_ev	4.184
PM7_Global_Softness_ev	0.2390057361376673
PM7_Chemical_Potential_ev	-4.749
PM7_Electronigativity_ev	4.749
PM7_Back_Donation_Energy_ev	-1.046
PM7_Electrophilicity_ev	2.6951483030592733
OPENEYE_Name	(3~{R})-1-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3-hydroxy-3-phenyl-propan-1-one
SMILES	c1ccc(cc1)C(CC(=O)c2c(cc3c(c2OC)OCO3)OC)O
Canonical_SMILES	COc1cc2OCOc2c(c1C(=O)C[C@H](c1ccccc1)O)OC
InChI	1/C18H18O6/c1-21-14-9-15-17(24-10-23-15)18(22-2)16(14)13(20)8-12(19)11-6-4-3-5-7-11/h3-7,9,12,19H,8,10H2,1-2H3
InChI_3D	1S/C18H18O6/c1-21-14-9-15-17(24-10-23-15)18(22-2)16(14)13(20)8-12(19)11-6-4-3-5-7-11/h3-7,9,12,19H,8,10H2,1-2H3/t12-/m1/s1
AuxInfo	1/0/N:15,16,1,2,3,4,5,17,6,14,8,18,13,11,9,7,10,12,22,19,23,24,20,21/E:(4,5)(6,7)/rA:42cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;s6d7;s7d10;s7;;;;s13;s8s17;d13;s9s14;s10s14;s18;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s22;/rC:-5.1993,-2.0203,0;-5.2051,-1.0203,0;-4.3332,-2.5203,0;-4.3361,-.5152,0;-3.4642,-2.0152,0;.868,-1.5037,0;;-3.4612,-1.0101,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;.868,.5079,0;-.8675,.4975,0;3.2858,-.5036,0;-.8639,-2.507,0;1.734,2.0079,0;-1.732,-.005,0;-2.5966,-.5076,0;-.8704,1.4975,0;2.6938,-1.3184,0;2.6938,.311,0;-3.0991,.357,0;-.8653,-1.507,0;.868,1.5079,0;-5.6316,-2.2716,0;-5.6392,-.7722,0;-4.3325,-3.0203,0;-4.339,-.0152,0;-3.0312,-2.2652,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;-1.4808,-.4373,0;-1.9833,.4272,0;-2.3454,-.9398,0;-2.8504,.7907,0;
Duplicates	ChEBI186768_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186768_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186768_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186768_s0.sdf