CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180157 (96076)

Formula C₁₆H₁₆O₄

MW 272.3

InChIKey MEZSKKITJGNMJJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 2.9219

PSA 66.76

MR 76.4685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.20702

PM7_Total_Energy_ev -3362.07984

PM7_Electronic_Energy_ev -21766.83512

PM7_Dipole_Debye 3.57094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -0.39

PM7_COSMO_Area_square_ang 301.08

PM7_COSMO_Volue_cubic_ang 329.54

PM7_Electron_Affinity_ev 0.39

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 8.626

PM7_Global_Hardness_ev 4.313

PM7_Global_Softness_ev 0.23185717597959657

PM7_Chemical_Potential_ev -4.703

PM7_Electronigativity_ev 4.703

PM7_Back_Donation_Energy_ev -1.07825

PM7_Electrophilicity_ev 2.564132738233248

OPENEYE_Name 1-(2-hydroxy-4-methoxy-phenyl)-3-(4-hydroxyphenyl)propan-1-one

SMILES c1cc(cc(c1C(=O)CCc2ccc(cc2)O)O)OC

Canonical_SMILES COc1ccc(c(c1)O)C(=O)CCc1ccc(cc1)O

InChI 1/C16H16O4/c1-20-13-7-8-14(16(19)10-13)15(18)9-4-11-2-5-12(17)6-3-11/h2-3,5-8,10,17,19H,4,9H2,1H3

InChI_3D 1S/C16H16O4/c1-20-13-7-8-14(16(19)10-13)15(18)9-4-11-2-5-12(17)6-3-11/h2-3,5-8,10,17,19H,4,9H2,1H3

AuxInfo 1/0/N:14,2,3,15,5,6,4,1,16,7,9,10,11,8,13,12,18,17,19,20/E:(2,3)(5,6)/rA:36nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s5d6;s4d7;s7d8;s8;;s9;s13s15;d13;s10;s12;s11s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s18;s19;/rC:-.8675,.4975,0;-4.3228,-.5075,0;-5.1947,.9925,0;;-5.1918,-1.0127,0;-6.0638,.4873,0;.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;1.7313,-1.0038,0;-3.4641,.995,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-6.9313,-1.0204,0;0,3.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;-3.8887,-.7556,0;-5.1955,1.4925,0;0,-.5,0;-5.1889,-1.5127,0;-6.4968,.7373,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-3.7154,1.4273,0;-3.2128,.5628,0;-2.3483,1.0653,0;-2.8508,1.9299,0;-6.9298,-1.5204,0;-.433,3.2604,0;

Duplicates ChEBI180157

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180157.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180157.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180157.sdf

Formula	C₁₆H₁₆O₄
MW	272.3
InChIKey	MEZSKKITJGNMJJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	2.9219
PSA	66.76
MR	76.4685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.20702
PM7_Total_Energy_ev	-3362.07984
PM7_Electronic_Energy_ev	-21766.83512
PM7_Dipole_Debye	3.57094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-0.39
PM7_COSMO_Area_square_ang	301.08
PM7_COSMO_Volue_cubic_ang	329.54
PM7_Electron_Affinity_ev	0.39
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	8.626
PM7_Global_Hardness_ev	4.313
PM7_Global_Softness_ev	0.23185717597959657
PM7_Chemical_Potential_ev	-4.703
PM7_Electronigativity_ev	4.703
PM7_Back_Donation_Energy_ev	-1.07825
PM7_Electrophilicity_ev	2.564132738233248
OPENEYE_Name	1-(2-hydroxy-4-methoxy-phenyl)-3-(4-hydroxyphenyl)propan-1-one
SMILES	c1cc(cc(c1C(=O)CCc2ccc(cc2)O)O)OC
Canonical_SMILES	COc1ccc(c(c1)O)C(=O)CCc1ccc(cc1)O
InChI	1/C16H16O4/c1-20-13-7-8-14(16(19)10-13)15(18)9-4-11-2-5-12(17)6-3-11/h2-3,5-8,10,17,19H,4,9H2,1H3
InChI_3D	1S/C16H16O4/c1-20-13-7-8-14(16(19)10-13)15(18)9-4-11-2-5-12(17)6-3-11/h2-3,5-8,10,17,19H,4,9H2,1H3
AuxInfo	1/0/N:14,2,3,15,5,6,4,1,16,7,9,10,11,8,13,12,18,17,19,20/E:(2,3)(5,6)/rA:36nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s5d6;s4d7;s7d8;s8;;s9;s13s15;d13;s10;s12;s11s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s18;s19;/rC:-.8675,.4975,0;-4.3228,-.5075,0;-5.1947,.9925,0;;-5.1918,-1.0127,0;-6.0638,.4873,0;.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;1.7313,-1.0038,0;-3.4641,.995,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-6.9313,-1.0204,0;0,3.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;-3.8887,-.7556,0;-5.1955,1.4925,0;0,-.5,0;-5.1889,-1.5127,0;-6.4968,.7373,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-3.7154,1.4273,0;-3.2128,.5628,0;-2.3483,1.0653,0;-2.8508,1.9299,0;-6.9298,-1.5204,0;-.433,3.2604,0;
Duplicates	ChEBI180157
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180157.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180157.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180157.sdf