CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183730 (98510)

Formula C₂₄H₂₀O₂

MW 340.42

InChIKey UJEOYHZLFAXKKH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.69

logP 5.5343

PSA 34.14

MR 105.737

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.15923

PM7_Total_Energy_ev -3807.36067

PM7_Electronic_Energy_ev -29807.54887

PM7_Dipole_Debye 2.12906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.589

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 380.78

PM7_COSMO_Volue_cubic_ang 428.88

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 9.589

PM7_Energy_Gap_ev 9.048

PM7_Global_Hardness_ev 4.524

PM7_Global_Softness_ev 0.22104332449160036

PM7_Chemical_Potential_ev -5.065

PM7_Electronigativity_ev 5.065

PM7_Back_Donation_Energy_ev -1.131

PM7_Electrophilicity_ev 2.835347590627763

OPENEYE_Name (~{E})-3,5-diphenyl-1-(p-tolyl)pent-2-ene-1,5-dione

SMILES c1ccc(cc1)C(=CC(=O)c2ccc(cc2)C)CC(=O)c3ccccc3

Canonical_SMILES Cc1ccc(cc1)C(=O)/C=C(/c1ccccc1)CC(=O)c1ccccc1

InChI 1/C24H20O2/c1-18-12-14-21(15-13-18)24(26)17-22(19-8-4-2-5-9-19)16-23(25)20-10-6-3-7-11-20/h2-15,17H,16H2,1H3

InChI_3D 1S/C24H20O2/c1-18-12-14-21(15-13-18)24(26)17-22(19-8-4-2-5-9-19)16-23(25)20-10-6-3-7-11-20/h2-15,17H,16H2,1H3/b22-17+

AuxInfo 1/0/N:23,1,2,3,4,5,6,7,8,9,10,13,14,11,12,24,19,18,15,17,16,20,22,21,26,25/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;;s15w19;s16s19;s17;s18;s20s22;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s23;s23;s23;s24;s24;/rC:;4.3391,2.5052,0;-.8675,.4975,0;.8675,.4975,0;3.4745,2.0027,0;4.342,3.5052,0;-.8675,1.5027,0;.8675,1.5027,0;2.604,2.5053,0;3.4715,4.0078,0;-1.7291,6.0104,0;-2.5966,4.5079,0;-2.5997,6.513,0;-3.4672,5.0105,0;0,2.0104,0;-1.7321,5.0104,0;2.5981,3.5104,0;-3.4731,6.0156,0;-.866,3.5104,0;0,3.0104,0;-.866,4.5104,0;1.7321,4.0104,0;-4.3391,6.5156,0;.866,3.5104,0;0,5.0104,0;1.732,5.0104,0;0,-.5,0;4.7721,2.2552,0;-1.3001,.2469,0;1.3001,.2469,0;3.4753,1.5027,0;4.7754,3.7546,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1717,2.254,0;3.473,4.5078,0;-1.2958,6.2598,0;-2.5959,4.0079,0;-2.5982,7.013,0;-3.8995,4.7592,0;-1.299,3.2604,0;-4.0891,6.9486,0;-4.5891,6.0826,0;-4.7721,6.7656,0;.616,3.9434,0;1.116,3.0774,0;

Duplicates ChEBI183730

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183730.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183730.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183730.sdf

Formula	C₂₄H₂₀O₂
MW	340.42
InChIKey	UJEOYHZLFAXKKH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.69
logP	5.5343
PSA	34.14
MR	105.737
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.15923
PM7_Total_Energy_ev	-3807.36067
PM7_Electronic_Energy_ev	-29807.54887
PM7_Dipole_Debye	2.12906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.589
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	380.78
PM7_COSMO_Volue_cubic_ang	428.88
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	9.589
PM7_Energy_Gap_ev	9.048
PM7_Global_Hardness_ev	4.524
PM7_Global_Softness_ev	0.22104332449160036
PM7_Chemical_Potential_ev	-5.065
PM7_Electronigativity_ev	5.065
PM7_Back_Donation_Energy_ev	-1.131
PM7_Electrophilicity_ev	2.835347590627763
OPENEYE_Name	(~{E})-3,5-diphenyl-1-(p-tolyl)pent-2-ene-1,5-dione
SMILES	c1ccc(cc1)C(=CC(=O)c2ccc(cc2)C)CC(=O)c3ccccc3
Canonical_SMILES	Cc1ccc(cc1)C(=O)/C=C(/c1ccccc1)CC(=O)c1ccccc1
InChI	1/C24H20O2/c1-18-12-14-21(15-13-18)24(26)17-22(19-8-4-2-5-9-19)16-23(25)20-10-6-3-7-11-20/h2-15,17H,16H2,1H3
InChI_3D	1S/C24H20O2/c1-18-12-14-21(15-13-18)24(26)17-22(19-8-4-2-5-9-19)16-23(25)20-10-6-3-7-11-20/h2-15,17H,16H2,1H3/b22-17+
AuxInfo	1/0/N:23,1,2,3,4,5,6,7,8,9,10,13,14,11,12,24,19,18,15,17,16,20,22,21,26,25/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;;s15w19;s16s19;s17;s18;s20s22;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s23;s23;s23;s24;s24;/rC:;4.3391,2.5052,0;-.8675,.4975,0;.8675,.4975,0;3.4745,2.0027,0;4.342,3.5052,0;-.8675,1.5027,0;.8675,1.5027,0;2.604,2.5053,0;3.4715,4.0078,0;-1.7291,6.0104,0;-2.5966,4.5079,0;-2.5997,6.513,0;-3.4672,5.0105,0;0,2.0104,0;-1.7321,5.0104,0;2.5981,3.5104,0;-3.4731,6.0156,0;-.866,3.5104,0;0,3.0104,0;-.866,4.5104,0;1.7321,4.0104,0;-4.3391,6.5156,0;.866,3.5104,0;0,5.0104,0;1.732,5.0104,0;0,-.5,0;4.7721,2.2552,0;-1.3001,.2469,0;1.3001,.2469,0;3.4753,1.5027,0;4.7754,3.7546,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1717,2.254,0;3.473,4.5078,0;-1.2958,6.2598,0;-2.5959,4.0079,0;-2.5982,7.013,0;-3.8995,4.7592,0;-1.299,3.2604,0;-4.0891,6.9486,0;-4.5891,6.0826,0;-4.7721,6.7656,0;.616,3.9434,0;1.116,3.0774,0;
Duplicates	ChEBI183730
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183730.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183730.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183730.sdf