CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186152 (100706)

Formula C₁₈H₁₄O₃

MW 278.31

InChIKey KEJNXXMRDHDOCO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

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 4.22

logP 4.3375

PSA 39.44

MR 82.5125

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.44923

PM7_Total_Energy_ev -3283.44687

PM7_Electronic_Energy_ev -22117.94863

PM7_Dipole_Debye 4.73841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 305.07

PM7_COSMO_Volue_cubic_ang 334.5

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -4.882

PM7_Electronigativity_ev 4.882

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 2.8681015643802645

OPENEYE_Name (~{E})-1-(4-methoxybenzofuran-5-yl)-3-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C=CC(=O)c2ccc3c(c2OC)cco3

Canonical_SMILES COc1c(ccc2c1cco2)C(=O)/C=C/c1ccccc1

InChI 1/C18H14O3/c1-20-18-14(8-10-17-15(18)11-12-21-17)16(19)9-7-13-5-3-2-4-6-13/h2-12H,1H3

InChI_3D 1S/C18H14O3/c1-20-18-14(8-10-17-15(18)11-12-21-17)16(19)9-7-13-5-3-2-4-6-13/h2-12H,1H3/b9-7+

AuxInfo 1/0/N:18,1,2,3,4,5,15,6,16,7,8,9,11,12,10,17,13,14,19,21,20/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d8;s8;d4s5;s6;s7d10;s10d12;s11;w15;s12s16;;d17;s9s13;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s18;s18;s18;/rC:-5.2066,.9977,0;-4.3427,1.5015,0;-5.2081,-.0024,0;-3.4715,1.0001,0;-4.3368,-.5037,0;0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;-3.4641,-.005,0;;1.736,1.0058,0;.868,-.4978,0;-2.5974,-.5038,0;-1.732,-.0025,0;-.8653,-.5013,0;1.7332,-1.9983,0;-.8639,-1.5013,0;2.6938,1.3169,0;.8675,-1.4978,0;-5.64,1.247,0;-4.3442,2.0014,0;-5.6411,-.2524,0;-3.0396,1.252,0;-4.3376,-1.0037,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;-2.5966,-1.0038,0;-1.7328,.4975,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;

Duplicates ChEBI186152

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186152.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186152.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186152.sdf

Formula	C₁₈H₁₄O₃
MW	278.31
InChIKey	KEJNXXMRDHDOCO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
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	4.22
logP	4.3375
PSA	39.44
MR	82.5125
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.44923
PM7_Total_Energy_ev	-3283.44687
PM7_Electronic_Energy_ev	-22117.94863
PM7_Dipole_Debye	4.73841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	305.07
PM7_COSMO_Volue_cubic_ang	334.5
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-4.882
PM7_Electronigativity_ev	4.882
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	2.8681015643802645
OPENEYE_Name	(~{E})-1-(4-methoxybenzofuran-5-yl)-3-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)c2ccc3c(c2OC)cco3
Canonical_SMILES	COc1c(ccc2c1cco2)C(=O)/C=C/c1ccccc1
InChI	1/C18H14O3/c1-20-18-14(8-10-17-15(18)11-12-21-17)16(19)9-7-13-5-3-2-4-6-13/h2-12H,1H3
InChI_3D	1S/C18H14O3/c1-20-18-14(8-10-17-15(18)11-12-21-17)16(19)9-7-13-5-3-2-4-6-13/h2-12H,1H3/b9-7+
AuxInfo	1/0/N:18,1,2,3,4,5,15,6,16,7,8,9,11,12,10,17,13,14,19,21,20/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d8;s8;d4s5;s6;s7d10;s10d12;s11;w15;s12s16;;d17;s9s13;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s18;s18;s18;/rC:-5.2066,.9977,0;-4.3427,1.5015,0;-5.2081,-.0024,0;-3.4715,1.0001,0;-4.3368,-.5037,0;0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;-3.4641,-.005,0;;1.736,1.0058,0;.868,-.4978,0;-2.5974,-.5038,0;-1.732,-.0025,0;-.8653,-.5013,0;1.7332,-1.9983,0;-.8639,-1.5013,0;2.6938,1.3169,0;.8675,-1.4978,0;-5.64,1.247,0;-4.3442,2.0014,0;-5.6411,-.2524,0;-3.0396,1.252,0;-4.3376,-1.0037,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;-2.5966,-1.0038,0;-1.7328,.4975,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;
Duplicates	ChEBI186152
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186152.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186152.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186152.sdf