CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185307 (99946)

Formula C₁₆H₁₆O₅

MW 288.3

InChIKey HCKOSOAGJKXJSO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 1.8927

PSA 86.99

MR 77.6303

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.98013

PM7_Total_Energy_ev -3657.17461

PM7_Electronic_Energy_ev -24348.69297

PM7_Dipole_Debye 6.06462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 306.58

PM7_COSMO_Volue_cubic_ang 339.09

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 2.70876304295074

OPENEYE_Name (2~{R})-1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(4-methoxyphenyl)propan-1-one

SMILES c1cc(cc(c1C(=O)C(Cc2ccc(cc2)OC)O)O)O

Canonical_SMILES COc1ccc(cc1)C[C@H](C(=O)c1ccc(cc1O)O)O

InChI 1/C16H16O5/c1-21-12-5-2-10(3-6-12)8-15(19)16(20)13-7-4-11(17)9-14(13)18/h2-7,9,15,17-19H,8H2,1H3

InChI_3D 1S/C16H16O5/c1-21-12-5-2-10(3-6-12)8-15(19)16(20)13-7-4-11(17)9-14(13)18/h2-7,9,15,17-19H,8H2,1H3/t15-/m1/s1

AuxInfo 1/0/N:14,2,3,4,5,6,1,15,7,9,11,10,8,12,16,13,18,19,20,17,21/E:(2,3)(5,6)/rA:37cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s5d6;s4d7;s7d8;s8;;s9;s13s15;d13;s11;s12;s16;s10s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s18;s19;s20;/rC:-.8675,.4975,0;-5.1947,.9925,0;-4.3228,-.5075,0;;-6.0638,.4873,0;-5.1918,-1.0127,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3286,.4925,0;-6.0667,-.5178,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-7.7988,-.523,0;-3.4641,.995,0;-2.5995,1.4976,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-2.097,.633,0;-6.9313,-1.0204,0;-1.3001,.2469,0;-5.1955,1.4925,0;-3.8887,-.7556,0;0,-.5,0;-6.4968,.7373,0;-5.1889,-1.5127,0;1.3012,1.7514,0;-8.0475,-.9567,0;-7.55,-.0892,0;-8.2325,-.2742,0;-3.2128,.5628,0;-3.7154,1.4273,0;-2.8508,1.9299,0;2.1662,.2456,0;-.433,3.2604,0;-2.3457,.1993,0;

Duplicates ChEBI185307

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185307.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185307.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185307.sdf

Formula	C₁₆H₁₆O₅
MW	288.3
InChIKey	HCKOSOAGJKXJSO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	1.8927
PSA	86.99
MR	77.6303
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.98013
PM7_Total_Energy_ev	-3657.17461
PM7_Electronic_Energy_ev	-24348.69297
PM7_Dipole_Debye	6.06462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	306.58
PM7_COSMO_Volue_cubic_ang	339.09
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	2.70876304295074
OPENEYE_Name	(2~{R})-1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(4-methoxyphenyl)propan-1-one
SMILES	c1cc(cc(c1C(=O)C(Cc2ccc(cc2)OC)O)O)O
Canonical_SMILES	COc1ccc(cc1)C[C@H](C(=O)c1ccc(cc1O)O)O
InChI	1/C16H16O5/c1-21-12-5-2-10(3-6-12)8-15(19)16(20)13-7-4-11(17)9-14(13)18/h2-7,9,15,17-19H,8H2,1H3
InChI_3D	1S/C16H16O5/c1-21-12-5-2-10(3-6-12)8-15(19)16(20)13-7-4-11(17)9-14(13)18/h2-7,9,15,17-19H,8H2,1H3/t15-/m1/s1
AuxInfo	1/0/N:14,2,3,4,5,6,1,15,7,9,11,10,8,12,16,13,18,19,20,17,21/E:(2,3)(5,6)/rA:37cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s5d6;s4d7;s7d8;s8;;s9;s13s15;d13;s11;s12;s16;s10s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s18;s19;s20;/rC:-.8675,.4975,0;-5.1947,.9925,0;-4.3228,-.5075,0;;-6.0638,.4873,0;-5.1918,-1.0127,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3286,.4925,0;-6.0667,-.5178,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-7.7988,-.523,0;-3.4641,.995,0;-2.5995,1.4976,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-2.097,.633,0;-6.9313,-1.0204,0;-1.3001,.2469,0;-5.1955,1.4925,0;-3.8887,-.7556,0;0,-.5,0;-6.4968,.7373,0;-5.1889,-1.5127,0;1.3012,1.7514,0;-8.0475,-.9567,0;-7.55,-.0892,0;-8.2325,-.2742,0;-3.2128,.5628,0;-3.7154,1.4273,0;-2.8508,1.9299,0;2.1662,.2456,0;-.433,3.2604,0;-2.3457,.1993,0;
Duplicates	ChEBI185307
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185307.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185307.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185307.sdf