CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34707_s0 (11185)

Formula C₁₅H₁₂O₅

MW 272.26

InChIKey UQGVUYNHDKMLSE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 2.1623

PSA 86.99

MR 71.5705

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.40482

PM7_Total_Energy_ev -3480.80291

PM7_Electronic_Energy_ev -22339.04051

PM7_Dipole_Debye 1.97642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.406

PM7_LUMO_Energy_ev -0.709

PM7_COSMO_Area_square_ang 272.61

PM7_COSMO_Volue_cubic_ang 297.95

PM7_Electron_Affinity_ev 0.709

PM7_Ionization_Energy_ev 9.406

PM7_Energy_Gap_ev 8.697

PM7_Global_Hardness_ev 4.3485

PM7_Global_Softness_ev 0.22996435552489364

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -1.087125

PM7_Electrophilicity_ev 2.9410493560998043

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

SMILES c1cc(ccc1C2C(=O)c3c(cc(cc3O)O)OC2)O

Canonical_SMILES Oc1ccc(cc1)[C@H]1COc2c(C1=O)c(O)cc(c2)O

InChI 1/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2

InChI_3D 1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2/t11-/m1/s1

AuxInfo 1/0/N:1,2,3,4,6,5,14,8,10,11,15,12,9,7,13,18,19,20,16,17/E:(1,2)(3,4)/rA:32cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;;s8s13s14;d13;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s18;s19;s20;/rC:5.5416,1.2364,0;5.8391,-.4729,0;6.5319,1.4088,0;6.8294,-.3005,0;.868,1.5138,0;;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;7.1808,.6412,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.166,.8127,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2205,1.6197,0;5.6663,-.9421,0;6.7025,1.8788,0;7.1488,-.6852,0;.8678,2.0138,0;-.4327,-.2506,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;8.338,1.2821,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI34707_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34707_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34707_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34707_s0.sdf

Formula	C₁₅H₁₂O₅
MW	272.26
InChIKey	UQGVUYNHDKMLSE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	2.1623
PSA	86.99
MR	71.5705
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.40482
PM7_Total_Energy_ev	-3480.80291
PM7_Electronic_Energy_ev	-22339.04051
PM7_Dipole_Debye	1.97642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.406
PM7_LUMO_Energy_ev	-0.709
PM7_COSMO_Area_square_ang	272.61
PM7_COSMO_Volue_cubic_ang	297.95
PM7_Electron_Affinity_ev	0.709
PM7_Ionization_Energy_ev	9.406
PM7_Energy_Gap_ev	8.697
PM7_Global_Hardness_ev	4.3485
PM7_Global_Softness_ev	0.22996435552489364
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-1.087125
PM7_Electrophilicity_ev	2.9410493560998043
OPENEYE_Name	(3~{S})-5,7-dihydroxy-3-(4-hydroxyphenyl)chroman-4-one
SMILES	c1cc(ccc1C2C(=O)c3c(cc(cc3O)O)OC2)O
Canonical_SMILES	Oc1ccc(cc1)[C@H]1COc2c(C1=O)c(O)cc(c2)O
InChI	1/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2
InChI_3D	1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2/t11-/m1/s1
AuxInfo	1/0/N:1,2,3,4,6,5,14,8,10,11,15,12,9,7,13,18,19,20,16,17/E:(1,2)(3,4)/rA:32cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;;s8s13s14;d13;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s18;s19;s20;/rC:5.5416,1.2364,0;5.8391,-.4729,0;6.5319,1.4088,0;6.8294,-.3005,0;.868,1.5138,0;;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;7.1808,.6412,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.166,.8127,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2205,1.6197,0;5.6663,-.9421,0;6.7025,1.8788,0;7.1488,-.6852,0;.8678,2.0138,0;-.4327,-.2506,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;8.338,1.2821,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI34707_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34707_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34707_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34707_s0.sdf