CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15718 (5109)

Formula C₁₃H₁₀O₅

MW 246.22

InChIKey QWRYPHZJTWQLFX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 1.74

PSA 97.99

MR 64.4085

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.80159

PM7_Total_Energy_ev -3208.08423

PM7_Electronic_Energy_ev -19299.66714

PM7_Dipole_Debye 3.2254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 249.8

PM7_COSMO_Volue_cubic_ang 270

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -5.165

PM7_Electronigativity_ev 5.165

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 3.1056140861466823

OPENEYE_Name (3-hydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone

SMILES c1cc(cc(c1)O)C(=O)c2c(cc(cc2O)O)O

Canonical_SMILES Oc1cccc(c1)C(=O)c1c(O)cc(cc1O)O

InChI 1/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H

InChI_3D 1S/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,10,11,12,8,13,15,16,17,18,14/E:(5,6)(10,11)(16,17)/rA:28nCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d5s6;s5d8;d6s8;s7s8;d13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;4.9836,.1113,0;4.1226,1.6178,0;.8675,.4975,0;3.2485,.119,0;0,2.0104,0;4.9909,1.1113,0;4.1168,-.3874,0;3.247,1.1242,0;2.3818,-.3797,0;2.3803,-1.3797,0;0,3.0104,0;5.8599,1.6063,0;4.1139,-1.3874,0;2.3832,1.628,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4155,-.1406,0;4.1263,2.1178,0;-.433,3.2604,0;6.2914,1.3537,0;3.6801,-1.6361,0;2.3854,2.128,0;

Duplicates ChEBI15718

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15718.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15718.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15718.sdf

Formula	C₁₃H₁₀O₅
MW	246.22
InChIKey	QWRYPHZJTWQLFX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	1.74
PSA	97.99
MR	64.4085
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.80159
PM7_Total_Energy_ev	-3208.08423
PM7_Electronic_Energy_ev	-19299.66714
PM7_Dipole_Debye	3.2254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	249.8
PM7_COSMO_Volue_cubic_ang	270
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-5.165
PM7_Electronigativity_ev	5.165
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	3.1056140861466823
OPENEYE_Name	(3-hydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone
SMILES	c1cc(cc(c1)O)C(=O)c2c(cc(cc2O)O)O
Canonical_SMILES	Oc1cccc(c1)C(=O)c1c(O)cc(cc1O)O
InChI	1/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H
InChI_3D	1S/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,10,11,12,8,13,15,16,17,18,14/E:(5,6)(10,11)(16,17)/rA:28nCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d5s6;s5d8;d6s8;s7s8;d13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;4.9836,.1113,0;4.1226,1.6178,0;.8675,.4975,0;3.2485,.119,0;0,2.0104,0;4.9909,1.1113,0;4.1168,-.3874,0;3.247,1.1242,0;2.3818,-.3797,0;2.3803,-1.3797,0;0,3.0104,0;5.8599,1.6063,0;4.1139,-1.3874,0;2.3832,1.628,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4155,-.1406,0;4.1263,2.1178,0;-.433,3.2604,0;6.2914,1.3537,0;3.6801,-1.6361,0;2.3854,2.128,0;
Duplicates	ChEBI15718
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15718.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15718.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15718.sdf