CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183566_s0 (98373)

Formula C₁₅H₁₄O₄

MW 258.27

InChIKey DGEMVQDNZRCAGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 2.1349

PSA 69.92

MR 70.2878

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.85817

PM7_Total_Energy_ev -3212.34574

PM7_Electronic_Energy_ev -21025.89684

PM7_Dipole_Debye 0.97018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.171

PM7_LUMO_Energy_ev 0.043

PM7_COSMO_Area_square_ang 272.21

PM7_COSMO_Volue_cubic_ang 296.48

PM7_Electron_Affinity_ev -0.043

PM7_Ionization_Energy_ev 9.171

PM7_Energy_Gap_ev 9.214

PM7_Global_Hardness_ev 4.607

PM7_Global_Softness_ev 0.21706099413935315

PM7_Chemical_Potential_ev -4.564

PM7_Electronigativity_ev 4.564

PM7_Back_Donation_Energy_ev -1.15175

PM7_Electrophilicity_ev 2.2607006728890817

OPENEYE_Name (2~{R},3~{S})-2-phenylchromane-3,5,7-triol

SMILES c1ccc(cc1)C2C(Cc3c(cc(cc3O)O)O2)O

Canonical_SMILES Oc1cc2O[C@H](c3ccccc3)[C@H](Cc2c(c1)O)O

InChI 1/C15H14O4/c16-10-6-12(17)11-8-13(18)15(19-14(11)7-10)9-4-2-1-3-5-9/h1-7,13,15-18H,8H2

InChI_3D 1S/C15H14O4/c16-10-6-12(17)11-8-13(18)15(19-14(11)7-10)9-4-2-1-3-5-9/h1-7,13,15-18H,8H2/t13-,15+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,7,6,13,8,11,9,12,15,10,14,17,18,19,16/E:(2,3)(4,5)/rA:33cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;s9;s8;s13s14;s10s14;s11;s12;s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s17;s18;s19;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;

Duplicates ChEBI183566_s0;ChEBI186676

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183566_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183566_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183566_s0.sdf

Formula	C₁₅H₁₄O₄
MW	258.27
InChIKey	DGEMVQDNZRCAGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	2.1349
PSA	69.92
MR	70.2878
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.85817
PM7_Total_Energy_ev	-3212.34574
PM7_Electronic_Energy_ev	-21025.89684
PM7_Dipole_Debye	0.97018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.171
PM7_LUMO_Energy_ev	0.043
PM7_COSMO_Area_square_ang	272.21
PM7_COSMO_Volue_cubic_ang	296.48
PM7_Electron_Affinity_ev	-0.043
PM7_Ionization_Energy_ev	9.171
PM7_Energy_Gap_ev	9.214
PM7_Global_Hardness_ev	4.607
PM7_Global_Softness_ev	0.21706099413935315
PM7_Chemical_Potential_ev	-4.564
PM7_Electronigativity_ev	4.564
PM7_Back_Donation_Energy_ev	-1.15175
PM7_Electrophilicity_ev	2.2607006728890817
OPENEYE_Name	(2~{R},3~{S})-2-phenylchromane-3,5,7-triol
SMILES	c1ccc(cc1)C2C(Cc3c(cc(cc3O)O)O2)O
Canonical_SMILES	Oc1cc2O[C@H](c3ccccc3)[C@H](Cc2c(c1)O)O
InChI	1/C15H14O4/c16-10-6-12(17)11-8-13(18)15(19-14(11)7-10)9-4-2-1-3-5-9/h1-7,13,15-18H,8H2
InChI_3D	1S/C15H14O4/c16-10-6-12(17)11-8-13(18)15(19-14(11)7-10)9-4-2-1-3-5-9/h1-7,13,15-18H,8H2/t13-,15+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,7,6,13,8,11,9,12,15,10,14,17,18,19,16/E:(2,3)(4,5)/rA:33cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;s9;s8;s13s14;s10s14;s11;s12;s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s17;s18;s19;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;
Duplicates	ChEBI183566_s0;ChEBI186676
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183566_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183566_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183566_s0.sdf