CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI65_s0 (85)

Formula C₁₅H₁₂O₆

MW 288.26

InChIKey WNHXBLZBOWXNQO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 1.8679

PSA 107.22

MR 73.5935

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.76398

PM7_Total_Energy_ev -3776.25565

PM7_Electronic_Energy_ev -24656.82324

PM7_Dipole_Debye 3.56448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.367

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 280.01

PM7_COSMO_Volue_cubic_ang 309.51

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 9.367

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -4.999

PM7_Electronigativity_ev 4.999

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 2.8605770375457875

OPENEYE_Name (3~{S})-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-4-one

SMILES c1cc(cc(c1C2C(=O)c3c(cc(cc3O)O)OC2)O)O

Canonical_SMILES Oc1ccc(c(c1)O)[C@H]1COc2c(C1=O)c(O)cc(c2)O

InChI 1/C15H12O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-5,10,16-19H,6H2

InChI_3D 1S/C15H12O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-5,10,16-19H,6H2/t10-/m1/s1

AuxInfo 1/0/N:2,1,4,5,3,14,9,10,7,15,12,11,8,6,13,18,19,21,20,16,17/rA:33cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;;s1;d3s6;s2d4;s3d5;s5d6;s4d7;s6;;s7s13s14;d13;s8s14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s18;s19;s20;s21;/rC:5.5433,1.2413,0;6.5285,1.4128,0;.868,1.5138,0;6.831,-.2957,0;;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;7.1741,.6491,0;0,1.0057,0;.868,-.4978,0;5.8423,-.4768,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.1585,.8249,0;-.8675,1.5031,0;.8675,-1.4978,0;5.501,-1.4168,0;5.2222,1.6246,0;6.6992,1.8828,0;.8678,2.0138,0;7.1538,-.6776,0;-.4327,-.2506,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;8.4807,.4426,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.0086,-1.504,0;

Duplicates ChEBI65_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI65_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI65_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI65_s0.sdf

Formula	C₁₅H₁₂O₆
MW	288.26
InChIKey	WNHXBLZBOWXNQO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	1.8679
PSA	107.22
MR	73.5935
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.76398
PM7_Total_Energy_ev	-3776.25565
PM7_Electronic_Energy_ev	-24656.82324
PM7_Dipole_Debye	3.56448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.367
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	280.01
PM7_COSMO_Volue_cubic_ang	309.51
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	9.367
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-4.999
PM7_Electronigativity_ev	4.999
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	2.8605770375457875
OPENEYE_Name	(3~{S})-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-4-one
SMILES	c1cc(cc(c1C2C(=O)c3c(cc(cc3O)O)OC2)O)O
Canonical_SMILES	Oc1ccc(c(c1)O)[C@H]1COc2c(C1=O)c(O)cc(c2)O
InChI	1/C15H12O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-5,10,16-19H,6H2
InChI_3D	1S/C15H12O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-5,10,16-19H,6H2/t10-/m1/s1
AuxInfo	1/0/N:2,1,4,5,3,14,9,10,7,15,12,11,8,6,13,18,19,21,20,16,17/rA:33cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;;s1;d3s6;s2d4;s3d5;s5d6;s4d7;s6;;s7s13s14;d13;s8s14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s18;s19;s20;s21;/rC:5.5433,1.2413,0;6.5285,1.4128,0;.868,1.5138,0;6.831,-.2957,0;;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;7.1741,.6491,0;0,1.0057,0;.868,-.4978,0;5.8423,-.4768,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.1585,.8249,0;-.8675,1.5031,0;.8675,-1.4978,0;5.501,-1.4168,0;5.2222,1.6246,0;6.6992,1.8828,0;.8678,2.0138,0;7.1538,-.6776,0;-.4327,-.2506,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;8.4807,.4426,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.0086,-1.504,0;
Duplicates	ChEBI65_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI65_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI65_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI65_s0.sdf