CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191004 (104870)

Formula C₁₇H₁₆O₃

MW 268.31

InChIKey GMODFQAQVHNPNU-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 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 3.5999

PSA 35.53

MR 79.2325

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.05713

PM7_Total_Energy_ev -3188.21275

PM7_Electronic_Energy_ev -21501.87954

PM7_Dipole_Debye 3.24678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 308.64

PM7_COSMO_Volue_cubic_ang 333.1

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 8.732

PM7_Global_Hardness_ev 4.366

PM7_Global_Softness_ev 0.22904260192395787

PM7_Chemical_Potential_ev -4.888

PM7_Electronigativity_ev 4.888

PM7_Back_Donation_Energy_ev -1.0915

PM7_Electrophilicity_ev 2.736205222171324

OPENEYE_Name (~{E})-1-(2,6-dimethoxyphenyl)-3-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C=CC(=O)c2c(cccc2OC)OC

Canonical_SMILES COc1cccc(c1C(=O)/C=C/c1ccccc1)OC

InChI 1/C17H16O3/c1-19-15-9-6-10-16(20-2)17(15)14(18)12-11-13-7-4-3-5-8-13/h3-12H,1-2H3

InChI_3D 1S/C17H16O3/c1-19-15-9-6-10-16(20-2)17(15)14(18)12-11-13-7-4-3-5-8-13/h3-12H,1-2H3/b12-11+

AuxInfo 1/0/N:16,17,1,2,3,4,5,6,7,8,13,14,9,15,11,12,10,18,19,20/E:(1,2)(4,5)(7,8)(9,10)(15,16)(19,20)/rA:36nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;s9;w13;s10s14;;;d15;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4641,6.0207,0;-.8675,1.5027,0;.8675,1.5027,0;2.5951,6.5157,0;3.467,5.0155,0;0,2.0104,0;1.732,5.0104,0;1.7291,6.0156,0;2.601,4.5053,0;0,3.0104,0;.866,3.5104,0;.866,4.5104,0;.8608,7.5143,0;3.4715,3.0078,0;0,5.0104,0;.8623,6.5143,0;2.604,3.5053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.896,6.2726,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5936,7.0157,0;3.9015,4.7681,0;-.433,3.2604,0;1.299,3.2604,0;1.3608,7.515,0;.3608,7.5135,0;.8601,8.0143,0;3.7202,3.4416,0;3.9052,2.7591,0;3.2228,2.5741,0;

Duplicates ChEBI191004

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191004.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191004.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191004.sdf

Formula	C₁₇H₁₆O₃
MW	268.31
InChIKey	GMODFQAQVHNPNU-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	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	3.5999
PSA	35.53
MR	79.2325
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.05713
PM7_Total_Energy_ev	-3188.21275
PM7_Electronic_Energy_ev	-21501.87954
PM7_Dipole_Debye	3.24678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	308.64
PM7_COSMO_Volue_cubic_ang	333.1
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	8.732
PM7_Global_Hardness_ev	4.366
PM7_Global_Softness_ev	0.22904260192395787
PM7_Chemical_Potential_ev	-4.888
PM7_Electronigativity_ev	4.888
PM7_Back_Donation_Energy_ev	-1.0915
PM7_Electrophilicity_ev	2.736205222171324
OPENEYE_Name	(~{E})-1-(2,6-dimethoxyphenyl)-3-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)c2c(cccc2OC)OC
Canonical_SMILES	COc1cccc(c1C(=O)/C=C/c1ccccc1)OC
InChI	1/C17H16O3/c1-19-15-9-6-10-16(20-2)17(15)14(18)12-11-13-7-4-3-5-8-13/h3-12H,1-2H3
InChI_3D	1S/C17H16O3/c1-19-15-9-6-10-16(20-2)17(15)14(18)12-11-13-7-4-3-5-8-13/h3-12H,1-2H3/b12-11+
AuxInfo	1/0/N:16,17,1,2,3,4,5,6,7,8,13,14,9,15,11,12,10,18,19,20/E:(1,2)(4,5)(7,8)(9,10)(15,16)(19,20)/rA:36nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;s9;w13;s10s14;;;d15;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4641,6.0207,0;-.8675,1.5027,0;.8675,1.5027,0;2.5951,6.5157,0;3.467,5.0155,0;0,2.0104,0;1.732,5.0104,0;1.7291,6.0156,0;2.601,4.5053,0;0,3.0104,0;.866,3.5104,0;.866,4.5104,0;.8608,7.5143,0;3.4715,3.0078,0;0,5.0104,0;.8623,6.5143,0;2.604,3.5053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.896,6.2726,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5936,7.0157,0;3.9015,4.7681,0;-.433,3.2604,0;1.299,3.2604,0;1.3608,7.515,0;.3608,7.5135,0;.8601,8.0143,0;3.7202,3.4416,0;3.9052,2.7591,0;3.2228,2.5741,0;
Duplicates	ChEBI191004
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191004.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191004.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191004.sdf