CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183767 (98554)

Formula C₁₉H₁₈O₃

MW 294.35

InChIKey IOZVKDXPBWBUKY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

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 4.58

logP 3.9995

PSA 35.53

MR 88.943

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.53219

PM7_Total_Energy_ev -3460.6877

PM7_Electronic_Energy_ev -22433.94749

PM7_Dipole_Debye 5.42807

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 350.62

PM7_COSMO_Volue_cubic_ang 367.27

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -4.857

PM7_Electronigativity_ev 4.857

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 2.876884024390244

OPENEYE_Name (1~{E},4~{E})-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one

SMILES c1cc(ccc1C=CC(=O)C=Cc2ccc(cc2)OC)OC

Canonical_SMILES COc1ccc(cc1)/C=C/C(=O)/C=C/c1ccc(cc1)OC

InChI 1/C19H18O3/c1-21-18-11-5-15(6-12-18)3-9-17(20)10-4-16-7-13-19(22-2)14-8-16/h3-14H,1-2H3

InChI_3D 1S/C19H18O3/c1-21-18-11-5-15(6-12-18)3-9-17(20)10-4-16-7-13-19(22-2)14-8-16/h3-14H,1-2H3/b9-3+,10-4+

AuxInfo 1/0/N:18,19,13,14,1,2,3,4,15,16,5,6,7,8,9,10,17,11,12,20,21,22/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19)(21,22)/rA:40nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;w13;w14;s15s16;;;d17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-3.4627,-3.9975,0;-2.5952,-5.5,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3332,-4.5001,0;-3.4657,-6.0026,0;;-2.5981,-4.5,0;0,2.0104,0;-4.3391,-5.5052,0;0,-1,0;-1.732,-4,0;-.866,-1.5,0;-1.7321,-3,0;-.866,-2.5,0;-.866,3.5104,0;-6.0712,-5.5052,0;0,-3,0;0,3.0104,0;-5.2052,-6.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4619,-3.4975,0;-2.1618,-5.7494,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7655,-4.2488,0;-3.4642,-6.5026,0;.433,-1.25,0;-1.299,-4.25,0;-1.299,-1.25,0;-2.1651,-2.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-5.8212,-5.0722,0;-6.3212,-5.9382,0;-6.5042,-5.2552,0;

Duplicates ChEBI183767

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183767.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183767.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183767.sdf

Formula	C₁₉H₁₈O₃
MW	294.35
InChIKey	IOZVKDXPBWBUKY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
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	4.58
logP	3.9995
PSA	35.53
MR	88.943
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.53219
PM7_Total_Energy_ev	-3460.6877
PM7_Electronic_Energy_ev	-22433.94749
PM7_Dipole_Debye	5.42807
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	350.62
PM7_COSMO_Volue_cubic_ang	367.27
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-4.857
PM7_Electronigativity_ev	4.857
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	2.876884024390244
OPENEYE_Name	(1~{E},4~{E})-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one
SMILES	c1cc(ccc1C=CC(=O)C=Cc2ccc(cc2)OC)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/C(=O)/C=C/c1ccc(cc1)OC
InChI	1/C19H18O3/c1-21-18-11-5-15(6-12-18)3-9-17(20)10-4-16-7-13-19(22-2)14-8-16/h3-14H,1-2H3
InChI_3D	1S/C19H18O3/c1-21-18-11-5-15(6-12-18)3-9-17(20)10-4-16-7-13-19(22-2)14-8-16/h3-14H,1-2H3/b9-3+,10-4+
AuxInfo	1/0/N:18,19,13,14,1,2,3,4,15,16,5,6,7,8,9,10,17,11,12,20,21,22/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19)(21,22)/rA:40nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;w13;w14;s15s16;;;d17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-3.4627,-3.9975,0;-2.5952,-5.5,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3332,-4.5001,0;-3.4657,-6.0026,0;;-2.5981,-4.5,0;0,2.0104,0;-4.3391,-5.5052,0;0,-1,0;-1.732,-4,0;-.866,-1.5,0;-1.7321,-3,0;-.866,-2.5,0;-.866,3.5104,0;-6.0712,-5.5052,0;0,-3,0;0,3.0104,0;-5.2052,-6.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4619,-3.4975,0;-2.1618,-5.7494,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7655,-4.2488,0;-3.4642,-6.5026,0;.433,-1.25,0;-1.299,-4.25,0;-1.299,-1.25,0;-2.1651,-2.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-5.8212,-5.0722,0;-6.3212,-5.9382,0;-6.5042,-5.2552,0;
Duplicates	ChEBI183767
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183767.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183767.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183767.sdf