CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186122 (100680)

Formula C₂₇H₃₀O₆

MW 450.53

InChIKey RHXDATRKLOYVTC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 6.1672

PSA 67.13

MR 131.396

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.2327

PM7_Total_Energy_ev -5490.75314

PM7_Electronic_Energy_ev -48355.83008

PM7_Dipole_Debye 2.78911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev -0.531

PM7_COSMO_Area_square_ang 480.25

PM7_COSMO_Volue_cubic_ang 557.66

PM7_Electron_Affinity_ev 0.531

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -4.5245

PM7_Electronigativity_ev 4.5245

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 2.563052491548767

OPENEYE_Name 3-[3,4-bis(3-methylbut-2-enoxy)phenyl]-5,7-dimethoxy-chromen-4-one

SMILES c1cc(c(cc1c2coc3cc(cc(c3c2=O)OC)OC)OCC=C(C)C)OCC=C(C)C

Canonical_SMILES COc1cc(OC)cc2c1c(=O)c(co2)c1ccc(c(c1)OCC=C(C)C)OCC=C(C)C

InChI 1/C27H30O6/c1-17(2)9-11-31-22-8-7-19(13-23(22)32-12-10-18(3)4)21-16-33-25-15-20(29-5)14-24(30-6)26(25)27(21)28/h7-10,13-16H,11-12H2,1-6H3

InChI_3D 1S/C27H30O6/c1-17(2)9-11-31-22-8-7-19(13-23(22)32-12-10-18(3)4)21-16-33-25-15-20(29-5)14-24(30-6)26(25)27(21)28/h7-10,13-16H,11-12H2,1-6H3

AuxInfo 1/0/N:20,21,22,23,24,25,1,2,16,17,26,27,3,5,4,13,18,19,6,11,14,9,10,12,8,7,15,28,30,31,32,33,29/E:(1,2)(3,4)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s14;;;d16;d17;s18;s18;s19;s19;;;s16;s17;d15;s8s13;s11s24;s12s25;s9s26;s10s27;s1;s2;s3;s4;s5;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:4.3396,-1.5059,0;5.2021,-2.012,0;5.2134,-.0069,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0747,-1.513,0;6.0848,-.5079,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;6.923,-4.0191,0;8.6807,-1.0187,0;6.0534,-4.513,0;9.5488,-.5222,0;6.0464,-5.5129,0;5.191,-4.0068,0;9.5529,.4778,0;10.4128,-1.0258,0;-1.732,1.0005,0;.0012,-1.9973,0;6.9301,-3.0191,0;7.8168,-.5151,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9371,-2.0191,0;6.9528,-.0115,0;3.9055,-1.7542,0;5.1993,-2.512,0;5.214,.4931,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;7.3542,-4.2722,0;8.6787,-1.5186,0;6.5464,-5.5165,0;5.5464,-5.5094,0;6.0428,-6.0129,0;4.9379,-4.4381,0;5.444,-3.5756,0;4.7597,-3.7538,0;9.053,.4798,0;10.0529,.4757,0;9.555,.9778,0;10.6646,-.5938,0;10.161,-1.4578,0;10.8448,-1.2776,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;7.4301,-3.0227,0;6.4301,-3.0156,0;8.0686,-.0831,0;7.565,-.9471,0;

Duplicates ChEBI186122

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186122.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186122.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186122.sdf

Formula	C₂₇H₃₀O₆
MW	450.53
InChIKey	RHXDATRKLOYVTC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	6.1672
PSA	67.13
MR	131.396
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.2327
PM7_Total_Energy_ev	-5490.75314
PM7_Electronic_Energy_ev	-48355.83008
PM7_Dipole_Debye	2.78911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	-0.531
PM7_COSMO_Area_square_ang	480.25
PM7_COSMO_Volue_cubic_ang	557.66
PM7_Electron_Affinity_ev	0.531
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-4.5245
PM7_Electronigativity_ev	4.5245
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	2.563052491548767
OPENEYE_Name	3-[3,4-bis(3-methylbut-2-enoxy)phenyl]-5,7-dimethoxy-chromen-4-one
SMILES	c1cc(c(cc1c2coc3cc(cc(c3c2=O)OC)OC)OCC=C(C)C)OCC=C(C)C
Canonical_SMILES	COc1cc(OC)cc2c1c(=O)c(co2)c1ccc(c(c1)OCC=C(C)C)OCC=C(C)C
InChI	1/C27H30O6/c1-17(2)9-11-31-22-8-7-19(13-23(22)32-12-10-18(3)4)21-16-33-25-15-20(29-5)14-24(30-6)26(25)27(21)28/h7-10,13-16H,11-12H2,1-6H3
InChI_3D	1S/C27H30O6/c1-17(2)9-11-31-22-8-7-19(13-23(22)32-12-10-18(3)4)21-16-33-25-15-20(29-5)14-24(30-6)26(25)27(21)28/h7-10,13-16H,11-12H2,1-6H3
AuxInfo	1/0/N:20,21,22,23,24,25,1,2,16,17,26,27,3,5,4,13,18,19,6,11,14,9,10,12,8,7,15,28,30,31,32,33,29/E:(1,2)(3,4)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s14;;;d16;d17;s18;s18;s19;s19;;;s16;s17;d15;s8s13;s11s24;s12s25;s9s26;s10s27;s1;s2;s3;s4;s5;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:4.3396,-1.5059,0;5.2021,-2.012,0;5.2134,-.0069,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0747,-1.513,0;6.0848,-.5079,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;6.923,-4.0191,0;8.6807,-1.0187,0;6.0534,-4.513,0;9.5488,-.5222,0;6.0464,-5.5129,0;5.191,-4.0068,0;9.5529,.4778,0;10.4128,-1.0258,0;-1.732,1.0005,0;.0012,-1.9973,0;6.9301,-3.0191,0;7.8168,-.5151,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9371,-2.0191,0;6.9528,-.0115,0;3.9055,-1.7542,0;5.1993,-2.512,0;5.214,.4931,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;7.3542,-4.2722,0;8.6787,-1.5186,0;6.5464,-5.5165,0;5.5464,-5.5094,0;6.0428,-6.0129,0;4.9379,-4.4381,0;5.444,-3.5756,0;4.7597,-3.7538,0;9.053,.4798,0;10.0529,.4757,0;9.555,.9778,0;10.6646,-.5938,0;10.161,-1.4578,0;10.8448,-1.2776,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;7.4301,-3.0227,0;6.4301,-3.0156,0;8.0686,-.0831,0;7.565,-.9471,0;
Duplicates	ChEBI186122
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186122.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186122.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186122.sdf