CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184773 (99468)

Formula C₁₇H₁₆O₄

MW 284.31

InChIKey CTBBBAQHUJVKNG-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 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.3055

PSA 55.76

MR 81.2555

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.38647

PM7_Total_Energy_ev -3483.74257

PM7_Electronic_Energy_ev -22641.47691

PM7_Dipole_Debye 4.1086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 318.88

PM7_COSMO_Volue_cubic_ang 344.03

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 8.48

PM7_Global_Hardness_ev 4.24

PM7_Global_Softness_ev 0.2358490566037736

PM7_Chemical_Potential_ev -4.99

PM7_Electronigativity_ev 4.99

PM7_Back_Donation_Energy_ev -1.06

PM7_Electrophilicity_ev 2.9363325471698114

OPENEYE_Name (~{E})-3-(4-hydroxy-2-methoxy-phenyl)-1-(4-methoxyphenyl)prop-2-en-1-one

SMILES c1cc(ccc1C(=O)C=Cc2ccc(cc2OC)O)OC

Canonical_SMILES COc1cc(O)ccc1/C=C/C(=O)c1ccc(cc1)OC

InChI 1/C17H16O4/c1-20-15-8-4-12(5-9-15)16(19)10-6-13-3-7-14(18)11-17(13)21-2/h3-11,18H,1-2H3

InChI_3D 1S/C17H16O4/c1-20-15-8-4-12(5-9-15)16(19)10-6-13-3-7-14(18)11-17(13)21-2/h3-11,18H,1-2H3/b10-6+

AuxInfo 1/0/N:16,17,3,1,2,13,6,4,5,14,7,8,9,11,10,15,12,19,18,20,21/E:(4,5)(8,9)/rA:37nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s9;w13;s8s14;;;d15;s11;s10s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s19;/rC:-.8675,.4975,0;.8675,.4975,0;2.6011,-2.4948,0;-.8675,1.5027,0;.8675,1.5027,0;3.4672,-2.9948,0;2.604,-4.5,0;;1.7321,-3,0;0,2.0104,0;3.473,-3.9948,0;1.7291,-4.0051,0;.866,-2.5,0;.866,-1.5,0;0,-1,0;-.866,3.5104,0;-.003,-4.0103,0;-.866,-1.5,0;4.3412,-4.491,0;0,3.0104,0;.8645,-4.5077,0;-1.3001,.2469,0;1.3001,.2469,0;2.6003,-1.9948,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8994,-2.7435,0;2.6069,-5,0;.433,-2.75,0;1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.2458,-3.5765,0;-.2517,-4.444,0;-.4367,-3.7615,0;4.3434,-4.991,0;

Duplicates ChEBI184773

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184773.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184773.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184773.sdf

Formula	C₁₇H₁₆O₄
MW	284.31
InChIKey	CTBBBAQHUJVKNG-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	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.3055
PSA	55.76
MR	81.2555
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.38647
PM7_Total_Energy_ev	-3483.74257
PM7_Electronic_Energy_ev	-22641.47691
PM7_Dipole_Debye	4.1086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	318.88
PM7_COSMO_Volue_cubic_ang	344.03
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	8.48
PM7_Global_Hardness_ev	4.24
PM7_Global_Softness_ev	0.2358490566037736
PM7_Chemical_Potential_ev	-4.99
PM7_Electronigativity_ev	4.99
PM7_Back_Donation_Energy_ev	-1.06
PM7_Electrophilicity_ev	2.9363325471698114
OPENEYE_Name	(~{E})-3-(4-hydroxy-2-methoxy-phenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C(=O)C=Cc2ccc(cc2OC)O)OC
Canonical_SMILES	COc1cc(O)ccc1/C=C/C(=O)c1ccc(cc1)OC
InChI	1/C17H16O4/c1-20-15-8-4-12(5-9-15)16(19)10-6-13-3-7-14(18)11-17(13)21-2/h3-11,18H,1-2H3
InChI_3D	1S/C17H16O4/c1-20-15-8-4-12(5-9-15)16(19)10-6-13-3-7-14(18)11-17(13)21-2/h3-11,18H,1-2H3/b10-6+
AuxInfo	1/0/N:16,17,3,1,2,13,6,4,5,14,7,8,9,11,10,15,12,19,18,20,21/E:(4,5)(8,9)/rA:37nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s9;w13;s8s14;;;d15;s11;s10s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s19;/rC:-.8675,.4975,0;.8675,.4975,0;2.6011,-2.4948,0;-.8675,1.5027,0;.8675,1.5027,0;3.4672,-2.9948,0;2.604,-4.5,0;;1.7321,-3,0;0,2.0104,0;3.473,-3.9948,0;1.7291,-4.0051,0;.866,-2.5,0;.866,-1.5,0;0,-1,0;-.866,3.5104,0;-.003,-4.0103,0;-.866,-1.5,0;4.3412,-4.491,0;0,3.0104,0;.8645,-4.5077,0;-1.3001,.2469,0;1.3001,.2469,0;2.6003,-1.9948,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8994,-2.7435,0;2.6069,-5,0;.433,-2.75,0;1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.2458,-3.5765,0;-.2517,-4.444,0;-.4367,-3.7615,0;4.3434,-4.991,0;
Duplicates	ChEBI184773
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184773.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184773.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184773.sdf