CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180158 (96077)

Formula C₁₆H₁₆O₄

MW 272.3

InChIKey LCKRZXFBCWYAKU-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 1.64

logP 2.9219

PSA 66.76

MR 76.4685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.81397

PM7_Total_Energy_ev -3362.06672

PM7_Electronic_Energy_ev -21734.93087

PM7_Dipole_Debye 5.18834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 305.18

PM7_COSMO_Volue_cubic_ang 327.01

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 8.412

PM7_Global_Hardness_ev 4.206

PM7_Global_Softness_ev 0.23775558725630053

PM7_Chemical_Potential_ev -4.691

PM7_Electronigativity_ev 4.691

PM7_Back_Donation_Energy_ev -1.0515

PM7_Electrophilicity_ev 2.6159630290061817

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

SMILES c1cc(ccc1C(=O)CCc2ccc(cc2OC)O)O

Canonical_SMILES COc1cc(O)ccc1CCC(=O)c1ccc(cc1)O

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

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

AuxInfo 1/0/N:14,1,2,3,15,4,5,6,16,7,8,9,10,11,13,12,18,19,17,20/E:(2,3)(6,7)/rA:36nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;;s9;s13s15;d13;s10;s11;s12s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;2.5951,-3.5052,0;-.8675,1.5027,0;.8675,1.5027,0;3.4611,-4.0053,0;4.3331,-2.5051,0;;2.5981,-2.5,0;0,2.0104,0;4.3301,-3.5103,0;3.4671,-1.9949,0;0,-1,0;4.3375,-.4974,0;1.7321,-2,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;5.1939,-4.0141,0;3.47,-.9949,0;-1.3001,.2469,0;1.3001,.2469,0;2.1617,-3.7545,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4597,-4.5053,0;4.7675,-2.2577,0;4.5862,-.9312,0;4.0888,-.0637,0;4.7713,-.2487,0;1.4821,-2.433,0;1.9821,-1.567,0;1.116,-1.067,0;.616,-1.933,0;-.433,3.2604,0;5.628,-3.766,0;

Duplicates ChEBI180158

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180158.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180158.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180158.sdf

Formula	C₁₆H₁₆O₄
MW	272.3
InChIKey	LCKRZXFBCWYAKU-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	1.64
logP	2.9219
PSA	66.76
MR	76.4685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.81397
PM7_Total_Energy_ev	-3362.06672
PM7_Electronic_Energy_ev	-21734.93087
PM7_Dipole_Debye	5.18834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	305.18
PM7_COSMO_Volue_cubic_ang	327.01
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	8.412
PM7_Global_Hardness_ev	4.206
PM7_Global_Softness_ev	0.23775558725630053
PM7_Chemical_Potential_ev	-4.691
PM7_Electronigativity_ev	4.691
PM7_Back_Donation_Energy_ev	-1.0515
PM7_Electrophilicity_ev	2.6159630290061817
OPENEYE_Name	3-(4-hydroxy-2-methoxy-phenyl)-1-(4-hydroxyphenyl)propan-1-one
SMILES	c1cc(ccc1C(=O)CCc2ccc(cc2OC)O)O
Canonical_SMILES	COc1cc(O)ccc1CCC(=O)c1ccc(cc1)O
InChI	1/C16H16O4/c1-20-16-10-14(18)8-4-12(16)5-9-15(19)11-2-6-13(17)7-3-11/h2-4,6-8,10,17-18H,5,9H2,1H3
InChI_3D	1S/C16H16O4/c1-20-16-10-14(18)8-4-12(16)5-9-15(19)11-2-6-13(17)7-3-11/h2-4,6-8,10,17-18H,5,9H2,1H3
AuxInfo	1/0/N:14,1,2,3,15,4,5,6,16,7,8,9,10,11,13,12,18,19,17,20/E:(2,3)(6,7)/rA:36nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;;s9;s13s15;d13;s10;s11;s12s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;2.5951,-3.5052,0;-.8675,1.5027,0;.8675,1.5027,0;3.4611,-4.0053,0;4.3331,-2.5051,0;;2.5981,-2.5,0;0,2.0104,0;4.3301,-3.5103,0;3.4671,-1.9949,0;0,-1,0;4.3375,-.4974,0;1.7321,-2,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;5.1939,-4.0141,0;3.47,-.9949,0;-1.3001,.2469,0;1.3001,.2469,0;2.1617,-3.7545,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4597,-4.5053,0;4.7675,-2.2577,0;4.5862,-.9312,0;4.0888,-.0637,0;4.7713,-.2487,0;1.4821,-2.433,0;1.9821,-1.567,0;1.116,-1.067,0;.616,-1.933,0;-.433,3.2604,0;5.628,-3.766,0;
Duplicates	ChEBI180158
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180158.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180158.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180158.sdf