CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187753 (102154)

Formula C₂₂H₂₄O₄

MW 352.43

InChIKey JYESOAFLKFHYHP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 4.919

PSA 44.76

MR 102.206

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.5522

PM7_Total_Energy_ev -4206.30269

PM7_Electronic_Energy_ev -34624.42321

PM7_Dipole_Debye 3.4897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -0.328

PM7_COSMO_Area_square_ang 378.8

PM7_COSMO_Volue_cubic_ang 441.47

PM7_Electron_Affinity_ev 0.328

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 8.707

PM7_Global_Hardness_ev 4.3535

PM7_Global_Softness_ev 0.22970024118525326

PM7_Chemical_Potential_ev -4.6815

PM7_Electronigativity_ev 4.6815

PM7_Back_Donation_Energy_ev -1.088375

PM7_Electrophilicity_ev 2.5171060353738373

OPENEYE_Name (2~{S})-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-chroman-4-one

SMILES c1ccc(cc1)C2CC(=O)c3c(c(c(cc3OC)OC)CC=C(C)C)O2

Canonical_SMILES COc1cc(OC)c2c(c1CC=C(C)C)O[C@@H](CC2=O)c1ccccc1

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

InChI_3D 1S/C22H24O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,18H,11-12H2,1-4H3/t18-/m0/s1

AuxInfo 1/0/N:18,19,21,20,1,2,3,4,5,14,22,16,6,15,8,9,13,17,12,11,7,10,23,26,25,24/E:(1,2)(6,7)(8,9)/rA:50cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d7s9;d6s7;s6d9;s7;;d14;s13;s8s16;s15;s15;;;s9s14;d13;s10s17;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;.0012,-1.9973,0;-2.3827,1.3736,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-1.5182,1.8762,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;-.4327,-.2506,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3676,2.514,0;.3676,2.5136,0;

Duplicates ChEBI187753

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187753.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187753.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187753.sdf

Formula	C₂₂H₂₄O₄
MW	352.43
InChIKey	JYESOAFLKFHYHP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	4.919
PSA	44.76
MR	102.206
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.5522
PM7_Total_Energy_ev	-4206.30269
PM7_Electronic_Energy_ev	-34624.42321
PM7_Dipole_Debye	3.4897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-0.328
PM7_COSMO_Area_square_ang	378.8
PM7_COSMO_Volue_cubic_ang	441.47
PM7_Electron_Affinity_ev	0.328
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	8.707
PM7_Global_Hardness_ev	4.3535
PM7_Global_Softness_ev	0.22970024118525326
PM7_Chemical_Potential_ev	-4.6815
PM7_Electronigativity_ev	4.6815
PM7_Back_Donation_Energy_ev	-1.088375
PM7_Electrophilicity_ev	2.5171060353738373
OPENEYE_Name	(2~{S})-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-chroman-4-one
SMILES	c1ccc(cc1)C2CC(=O)c3c(c(c(cc3OC)OC)CC=C(C)C)O2
Canonical_SMILES	COc1cc(OC)c2c(c1CC=C(C)C)O[C@@H](CC2=O)c1ccccc1
InChI	1/C22H24O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,18H,11-12H2,1-4H3
InChI_3D	1S/C22H24O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,18H,11-12H2,1-4H3/t18-/m0/s1
AuxInfo	1/0/N:18,19,21,20,1,2,3,4,5,14,22,16,6,15,8,9,13,17,12,11,7,10,23,26,25,24/E:(1,2)(6,7)(8,9)/rA:50cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d7s9;d6s7;s6d9;s7;;d14;s13;s8s16;s15;s15;;;s9s14;d13;s10s17;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;.0012,-1.9973,0;-2.3827,1.3736,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-1.5182,1.8762,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;-.4327,-.2506,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.3676,2.514,0;.3676,2.5136,0;
Duplicates	ChEBI187753
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187753.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187753.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187753.sdf