CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189805_s0 (103946)

Formula C₁₈H₁₆O₅

MW 312.32

InChIKey SYSZLYFEISZAME-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.2443

PSA 72.06

MR 84.6166

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.91783

PM7_Total_Energy_ev -3901.34899

PM7_Electronic_Energy_ev -26505.411

PM7_Dipole_Debye 2.21926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -0.921

PM7_COSMO_Area_square_ang 326.13

PM7_COSMO_Volue_cubic_ang 355.38

PM7_Electron_Affinity_ev 0.921

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 7.685

PM7_Global_Hardness_ev 3.8425

PM7_Global_Softness_ev 0.26024723487312945

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -0.960625

PM7_Electrophilicity_ev 2.952626187378009

OPENEYE_Name (1~{S})-1-[2-(1,3-benzodioxol-5-yl)benzofuran-5-yl]propane-1,3-diol

SMILES c1cc2c(cc1c3cc4cc(ccc4o3)C(CCO)O)OCO2

Canonical_SMILES OCC[C@@H](c1ccc2c(c1)cc(o2)c1ccc2c(c1)OCO2)O

InChI 1/C18H16O5/c19-6-5-14(20)11-1-3-15-13(7-11)9-17(23-15)12-2-4-16-18(8-12)22-10-21-16/h1-4,7-9,14,19-20H,5-6,10H2

InChI_3D 1S/C18H16O5/c19-6-5-14(20)11-1-3-15-13(7-11)9-17(23-15)12-2-4-16-18(8-12)22-10-21-16/h1-4,7-9,14,19-20H,5-6,10H2/t14-/m0/s1

AuxInfo 1/0/N:2,1,3,4,16,17,5,7,6,15,10,9,8,18,11,12,14,13,22,23,20,21,19/rA:39cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s5s6;s1d7;s2d5;s3d8;s4;s7d12;d6s9;;;s16;s10s16;s11s14;s12s15;s13s15;s17;s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s22;s23;/rC:;-3.961,-2.718,0;-3.4645,-1.8434,0;.868,.5079,0;-2.4564,-3.5842,0;-.9693,-2.5088,0;.868,-1.5037,0;-1.9541,-2.7194,0;0,-1.0058,0;-3.457,-3.5884,0;-2.4588,-1.848,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;3.2858,-.5036,0;-4.4521,-5.3232,0;-4.9497,-6.1907,0;-3.9545,-4.4558,0;-1.7859,-1.0988,0;2.6938,.311,0;2.6938,-1.3184,0;-5.4473,-7.0581,0;-3.0871,-4.9534,0;-.4337,.2487,0;-4.461,-2.7202,0;-3.7151,-1.4107,0;.868,1.0079,0;-2.206,-4.017,0;-.5973,-2.8429,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-4.8858,-5.0744,0;-4.0184,-5.572,0;-4.516,-6.4394,0;-5.3834,-5.9419,0;-4.3883,-4.207,0;-5.1961,-7.4904,0;-3.0857,-5.4534,0;

Duplicates ChEBI189805_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189805_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189805_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189805_s0.sdf

Formula	C₁₈H₁₆O₅
MW	312.32
InChIKey	SYSZLYFEISZAME-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.2443
PSA	72.06
MR	84.6166
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.91783
PM7_Total_Energy_ev	-3901.34899
PM7_Electronic_Energy_ev	-26505.411
PM7_Dipole_Debye	2.21926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-0.921
PM7_COSMO_Area_square_ang	326.13
PM7_COSMO_Volue_cubic_ang	355.38
PM7_Electron_Affinity_ev	0.921
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	7.685
PM7_Global_Hardness_ev	3.8425
PM7_Global_Softness_ev	0.26024723487312945
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-0.960625
PM7_Electrophilicity_ev	2.952626187378009
OPENEYE_Name	(1~{S})-1-[2-(1,3-benzodioxol-5-yl)benzofuran-5-yl]propane-1,3-diol
SMILES	c1cc2c(cc1c3cc4cc(ccc4o3)C(CCO)O)OCO2
Canonical_SMILES	OCC[C@@H](c1ccc2c(c1)cc(o2)c1ccc2c(c1)OCO2)O
InChI	1/C18H16O5/c19-6-5-14(20)11-1-3-15-13(7-11)9-17(23-15)12-2-4-16-18(8-12)22-10-21-16/h1-4,7-9,14,19-20H,5-6,10H2
InChI_3D	1S/C18H16O5/c19-6-5-14(20)11-1-3-15-13(7-11)9-17(23-15)12-2-4-16-18(8-12)22-10-21-16/h1-4,7-9,14,19-20H,5-6,10H2/t14-/m0/s1
AuxInfo	1/0/N:2,1,3,4,16,17,5,7,6,15,10,9,8,18,11,12,14,13,22,23,20,21,19/rA:39cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s5s6;s1d7;s2d5;s3d8;s4;s7d12;d6s9;;;s16;s10s16;s11s14;s12s15;s13s15;s17;s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s22;s23;/rC:;-3.961,-2.718,0;-3.4645,-1.8434,0;.868,.5079,0;-2.4564,-3.5842,0;-.9693,-2.5088,0;.868,-1.5037,0;-1.9541,-2.7194,0;0,-1.0058,0;-3.457,-3.5884,0;-2.4588,-1.848,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;3.2858,-.5036,0;-4.4521,-5.3232,0;-4.9497,-6.1907,0;-3.9545,-4.4558,0;-1.7859,-1.0988,0;2.6938,.311,0;2.6938,-1.3184,0;-5.4473,-7.0581,0;-3.0871,-4.9534,0;-.4337,.2487,0;-4.461,-2.7202,0;-3.7151,-1.4107,0;.868,1.0079,0;-2.206,-4.017,0;-.5973,-2.8429,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-4.8858,-5.0744,0;-4.0184,-5.572,0;-4.516,-6.4394,0;-5.3834,-5.9419,0;-4.3883,-4.207,0;-5.1961,-7.4904,0;-3.0857,-5.4534,0;
Duplicates	ChEBI189805_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189805_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189805_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189805_s0.sdf