CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5066 (2129)

Formula C₁₅H₁₄O₅

MW 274.27

InChIKey VFZYLYJWCROVLO-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 2

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 1.8405

PSA 90.15

MR 72.3108

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.55891

PM7_Total_Energy_ev -3507.4358

PM7_Electronic_Energy_ev -22912.80869

PM7_Dipole_Debye 1.9986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 282.71

PM7_COSMO_Volue_cubic_ang 307.94

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 8.678

PM7_Global_Hardness_ev 4.339

PM7_Global_Softness_ev 0.23046784973496198

PM7_Chemical_Potential_ev -4.506

PM7_Electronigativity_ev 4.506

PM7_Back_Donation_Energy_ev -1.08475

PM7_Electrophilicity_ev 2.339713758930629

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

SMILES c1cc(c(cc1C2C(Cc3ccc(cc3O2)O)O)O)O

Canonical_SMILES Oc1ccc2c(c1)O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O

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

InChI_3D 1S/C15H14O5/c16-10-3-1-8-5-13(19)15(20-14(8)7-10)9-2-4-11(17)12(18)6-9/h1-4,6-7,13,15-19H,5H2/t13-,15+/m0/s1

AuxInfo 1/0/N:2,1,4,3,13,5,6,8,7,10,11,12,15,9,14,17,18,19,20,16/rA:34cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;s8;s7;s13s14;s9s14;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s17;s18;s19;s20;/rC:3.1823,2.7109,0;.868,-.4978,0;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;0,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6052,1.5109,0;-.8675,1.5031,0;4.8533,4.7648,0;6.1476,3.23,0;5.2002,.2965,0;2.6898,2.6247,0;.8677,-.9978,0;3.2013,4.0341,0;-.4327,-.2506,0;5.1319,1.7311,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;-1.2998,1.2518,0;4.5313,5.1473,0;6.3192,3.6996,0;5.5207,-.0873,0;

Duplicates ChEBI5066;ChEBI174601_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5066.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5066.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5066.sdf

Formula	C₁₅H₁₄O₅
MW	274.27
InChIKey	VFZYLYJWCROVLO-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	2
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	1.8405
PSA	90.15
MR	72.3108
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.55891
PM7_Total_Energy_ev	-3507.4358
PM7_Electronic_Energy_ev	-22912.80869
PM7_Dipole_Debye	1.9986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	282.71
PM7_COSMO_Volue_cubic_ang	307.94
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	8.678
PM7_Global_Hardness_ev	4.339
PM7_Global_Softness_ev	0.23046784973496198
PM7_Chemical_Potential_ev	-4.506
PM7_Electronigativity_ev	4.506
PM7_Back_Donation_Energy_ev	-1.08475
PM7_Electrophilicity_ev	2.339713758930629
OPENEYE_Name	(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)chromane-3,7-diol
SMILES	c1cc(c(cc1C2C(Cc3ccc(cc3O2)O)O)O)O
Canonical_SMILES	Oc1ccc2c(c1)O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O
InChI	1/C15H14O5/c16-10-3-1-8-5-13(19)15(20-14(8)7-10)9-2-4-11(17)12(18)6-9/h1-4,6-7,13,15-19H,5H2
InChI_3D	1S/C15H14O5/c16-10-3-1-8-5-13(19)15(20-14(8)7-10)9-2-4-11(17)12(18)6-9/h1-4,6-7,13,15-19H,5H2/t13-,15+/m0/s1
AuxInfo	1/0/N:2,1,4,3,13,5,6,8,7,10,11,12,15,9,14,17,18,19,20,16/rA:34cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;s8;s7;s13s14;s9s14;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s17;s18;s19;s20;/rC:3.1823,2.7109,0;.868,-.4978,0;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;0,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6052,1.5109,0;-.8675,1.5031,0;4.8533,4.7648,0;6.1476,3.23,0;5.2002,.2965,0;2.6898,2.6247,0;.8677,-.9978,0;3.2013,4.0341,0;-.4327,-.2506,0;5.1319,1.7311,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;-1.2998,1.2518,0;4.5313,5.1473,0;6.3192,3.6996,0;5.5207,-.0873,0;
Duplicates	ChEBI5066;ChEBI174601_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5066.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5066.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5066.sdf