CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186989 (101450)

Formula C₂₂H₂₄O₄

MW 352.43

InChIKey HYEHSSXMOHMVLQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

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 4.51

logP 4.9943

PSA 55.76

MR 104.524

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.27789

PM7_Total_Energy_ev -4206.15876

PM7_Electronic_Energy_ev -33439.28958

PM7_Dipole_Debye 4.98469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.012

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 392.18

PM7_COSMO_Volue_cubic_ang 447.61

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 9.012

PM7_Energy_Gap_ev 8.312

PM7_Global_Hardness_ev 4.156

PM7_Global_Softness_ev 0.24061597690086622

PM7_Chemical_Potential_ev -4.856

PM7_Electronigativity_ev 4.856

PM7_Back_Donation_Energy_ev -1.039

PM7_Electrophilicity_ev 2.8369509143407123

OPENEYE_Name (~{Z})-1-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-3-hydroxy-3-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C(=CC(=O)c2cc(c(cc2OC)OC)CC=C(C)C)O

Canonical_SMILES COc1cc(OC)c(cc1C(=O)/C=C(/c1ccccc1)O)CC=C(C)C

InChI 1/C22H24O4/c1-15(2)10-11-17-12-18(22(26-4)14-21(17)25-3)20(24)13-19(23)16-8-6-5-7-9-16/h5-10,12-14,23H,11H2,1-4H3

InChI_3D 1S/C22H24O4/c1-15(2)10-11-17-12-18(22(26-4)14-21(17)25-3)20(24)13-19(23)16-8-6-5-7-9-16/h5-10,12-14,23H,11H2,1-4H3/b19-13-

AuxInfo 1/0/N:18,19,21,20,1,2,3,4,5,14,22,6,13,7,17,8,10,9,15,16,12,11,24,23,26,25/E:(1,2)(6,7)(8,9)/rA:50nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s6;d7s9;s7d10;;;s8w13;s9s13;d14;s17;s17;;;s10s14;d16;s15;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7291,6.0104,0;-3.4672,5.0105,0;0,2.0104,0;-1.7321,5.0104,0;-2.5997,6.513,0;-2.5966,4.5079,0;-3.4731,6.0156,0;-.866,3.5104,0;-2.5938,8.513,0;0,3.0104,0;-.866,4.5104,0;-3.4583,9.0156,0;-3.4554,10.0156,0;-4.3258,8.5181,0;-3.4605,3.0066,0;-5.2052,6.0156,0;-2.5967,7.513,0;0,5.0104,0;.866,3.5104,0;-2.5952,3.5079,0;-4.3391,6.5156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2958,6.2598,0;-3.8995,4.7592,0;-1.299,3.2604,0;-2.16,8.7617,0;-2.9554,10.0141,0;-3.9554,10.017,0;-3.4539,10.5156,0;-4.5745,8.9519,0;-4.0771,8.0844,0;-4.7596,8.2694,0;-3.7111,3.4393,0;-3.8931,2.756,0;-3.2099,2.574,0;-4.9552,5.5826,0;-5.4552,6.4486,0;-5.6382,5.7656,0;-3.0967,7.5145,0;-2.0967,7.5115,0;1.299,3.2604,0;

Duplicates ChEBI186989

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186989.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186989.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186989.sdf

Formula	C₂₂H₂₄O₄
MW	352.43
InChIKey	HYEHSSXMOHMVLQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
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	4.51
logP	4.9943
PSA	55.76
MR	104.524
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.27789
PM7_Total_Energy_ev	-4206.15876
PM7_Electronic_Energy_ev	-33439.28958
PM7_Dipole_Debye	4.98469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.012
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	392.18
PM7_COSMO_Volue_cubic_ang	447.61
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	9.012
PM7_Energy_Gap_ev	8.312
PM7_Global_Hardness_ev	4.156
PM7_Global_Softness_ev	0.24061597690086622
PM7_Chemical_Potential_ev	-4.856
PM7_Electronigativity_ev	4.856
PM7_Back_Donation_Energy_ev	-1.039
PM7_Electrophilicity_ev	2.8369509143407123
OPENEYE_Name	(~{Z})-1-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-3-hydroxy-3-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C(=CC(=O)c2cc(c(cc2OC)OC)CC=C(C)C)O
Canonical_SMILES	COc1cc(OC)c(cc1C(=O)/C=C(/c1ccccc1)O)CC=C(C)C
InChI	1/C22H24O4/c1-15(2)10-11-17-12-18(22(26-4)14-21(17)25-3)20(24)13-19(23)16-8-6-5-7-9-16/h5-10,12-14,23H,11H2,1-4H3
InChI_3D	1S/C22H24O4/c1-15(2)10-11-17-12-18(22(26-4)14-21(17)25-3)20(24)13-19(23)16-8-6-5-7-9-16/h5-10,12-14,23H,11H2,1-4H3/b19-13-
AuxInfo	1/0/N:18,19,21,20,1,2,3,4,5,14,22,6,13,7,17,8,10,9,15,16,12,11,24,23,26,25/E:(1,2)(6,7)(8,9)/rA:50nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s6;d7s9;s7d10;;;s8w13;s9s13;d14;s17;s17;;;s10s14;d16;s15;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7291,6.0104,0;-3.4672,5.0105,0;0,2.0104,0;-1.7321,5.0104,0;-2.5997,6.513,0;-2.5966,4.5079,0;-3.4731,6.0156,0;-.866,3.5104,0;-2.5938,8.513,0;0,3.0104,0;-.866,4.5104,0;-3.4583,9.0156,0;-3.4554,10.0156,0;-4.3258,8.5181,0;-3.4605,3.0066,0;-5.2052,6.0156,0;-2.5967,7.513,0;0,5.0104,0;.866,3.5104,0;-2.5952,3.5079,0;-4.3391,6.5156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2958,6.2598,0;-3.8995,4.7592,0;-1.299,3.2604,0;-2.16,8.7617,0;-2.9554,10.0141,0;-3.9554,10.017,0;-3.4539,10.5156,0;-4.5745,8.9519,0;-4.0771,8.0844,0;-4.7596,8.2694,0;-3.7111,3.4393,0;-3.8931,2.756,0;-3.2099,2.574,0;-4.9552,5.5826,0;-5.4552,6.4486,0;-5.6382,5.7656,0;-3.0967,7.5145,0;-2.0967,7.5115,0;1.299,3.2604,0;
Duplicates	ChEBI186989
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186989.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186989.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186989.sdf