CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29620 (8736)

Formula C₁₅H₁₄O₅

MW 274.27

InChIKey GWCPBEMISACTHQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 2.5753

PSA 90.15

MR 73.172

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.17676

PM7_Total_Energy_ev -3507.77589

PM7_Electronic_Energy_ev -22703.73266

PM7_Dipole_Debye 1.78831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 283.26

PM7_COSMO_Volue_cubic_ang 305.65

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 8.698

PM7_Global_Hardness_ev 4.349

PM7_Global_Softness_ev 0.22993791676247413

PM7_Chemical_Potential_ev -4.607

PM7_Electronigativity_ev 4.607

PM7_Back_Donation_Energy_ev -1.08725

PM7_Electrophilicity_ev 2.4401527937456886

OPENEYE_Name (2~{S})-2-(3,4-dihydroxyphenyl)chromane-5,7-diol

SMILES c1cc(c(cc1C2CCc3c(cc(cc3O)O)O2)O)O

Canonical_SMILES Oc1cc2O[C@@H](CCc2c(c1)O)c1ccc(c(c1)O)O

InChI 1/C15H14O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1,3,5-7,14,16-19H,2,4H2

InChI_3D 1S/C15H14O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1,3,5-7,14,16-19H,2,4H2/t14-/m0/s1

AuxInfo 1/0/N:1,13,2,14,3,5,4,6,11,7,9,12,10,15,8,19,17,20,18,16/rA:34cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s13;s6s14;s8s15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s17;s18;s19;s20;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI29620

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29620.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29620.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29620.sdf

Formula	C₁₅H₁₄O₅
MW	274.27
InChIKey	GWCPBEMISACTHQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	2.5753
PSA	90.15
MR	73.172
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.17676
PM7_Total_Energy_ev	-3507.77589
PM7_Electronic_Energy_ev	-22703.73266
PM7_Dipole_Debye	1.78831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	283.26
PM7_COSMO_Volue_cubic_ang	305.65
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	8.698
PM7_Global_Hardness_ev	4.349
PM7_Global_Softness_ev	0.22993791676247413
PM7_Chemical_Potential_ev	-4.607
PM7_Electronigativity_ev	4.607
PM7_Back_Donation_Energy_ev	-1.08725
PM7_Electrophilicity_ev	2.4401527937456886
OPENEYE_Name	(2~{S})-2-(3,4-dihydroxyphenyl)chromane-5,7-diol
SMILES	c1cc(c(cc1C2CCc3c(cc(cc3O)O)O2)O)O
Canonical_SMILES	Oc1cc2O[C@@H](CCc2c(c1)O)c1ccc(c(c1)O)O
InChI	1/C15H14O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1,3,5-7,14,16-19H,2,4H2
InChI_3D	1S/C15H14O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1,3,5-7,14,16-19H,2,4H2/t14-/m0/s1
AuxInfo	1/0/N:1,13,2,14,3,5,4,6,11,7,9,12,10,15,8,19,17,20,18,16/rA:34cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s13;s6s14;s8s15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s17;s18;s19;s20;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI29620
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29620.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29620.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29620.sdf