CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187685 (102093)

Formula C₂₆H₂₈O₄

MW 404.5

InChIKey NIHAJZITTDENLE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

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 4.81

logP 6.5401

PSA 48.67

MR 123.219

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.19483

PM7_Total_Energy_ev -4751.26119

PM7_Electronic_Energy_ev -38676.58313

PM7_Dipole_Debye 4.3957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -0.542

PM7_COSMO_Area_square_ang 445.59

PM7_COSMO_Volue_cubic_ang 518

PM7_Electron_Affinity_ev 0.542

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -4.632

PM7_Electronigativity_ev 4.632

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 2.6229124694376527

OPENEYE_Name 7-[(2~{E})-3,7-dimethylocta-2,6-dienoxy]-3-(4-methoxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)OCC=C(C)CCC=C(C)C)OC

Canonical_SMILES COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC/C=C(/CCC=C(C)C)C

InChI 1/C26H28O4/c1-18(2)6-5-7-19(3)14-15-29-22-12-13-23-25(16-22)30-17-24(26(23)27)20-8-10-21(28-4)11-9-20/h6,8-14,16-17H,5,7,15H2,1-4H3

InChI_3D 1S/C26H28O4/c1-18(2)6-5-7-19(3)14-15-29-22-12-13-23-25(16-22)30-17-24(26(23)27)20-8-10-21(28-4)11-9-20/h6,8-14,16-17H,5,7,15H2,1-4H3/b19-14+

AuxInfo 1/0/N:20,21,22,23,24,16,26,1,2,4,5,6,3,17,25,7,13,18,19,8,11,12,9,14,10,15,27,29,30,28/E:(1,2)(8,9)(10,11)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;;d16;w17;s18;s18;s19;;s16;s17;s19s24;d15;s10s13;s11s23;s12s25;s1;s2;s3;s4;s5;s6;s7;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-5.1871,-2.0099,0;-2.5966,.4979,0;-5.1841,-3.0099,0;-2.5936,-.5021,0;-4.3166,-3.5073,0;-6.0487,-3.5124,0;-1.7261,-.9995,0;7.8112,-1.5204,0;-4.3226,-1.5073,0;-1.732,1.0005,0;-3.4581,-1.0047,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-5.6209,-1.7612,0;-3.0303,.7466,0;-4.0679,-3.0735,0;-4.5653,-3.941,0;-3.8829,-3.756,0;-5.7974,-3.9447,0;-6.3,-3.0802,0;-6.4809,-3.7637,0;-1.4773,-.5657,0;-1.9748,-1.4332,0;-1.2923,-1.2482,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;-4.0713,-1.9395,0;-4.5739,-1.075,0;-1.4807,.5682,0;-1.9833,1.4328,0;-3.7094,-.5724,0;-3.2068,-1.4369,0;

Duplicates ChEBI187685

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187685.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187685.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187685.sdf

Formula	C₂₆H₂₈O₄
MW	404.5
InChIKey	NIHAJZITTDENLE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
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	4.81
logP	6.5401
PSA	48.67
MR	123.219
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.19483
PM7_Total_Energy_ev	-4751.26119
PM7_Electronic_Energy_ev	-38676.58313
PM7_Dipole_Debye	4.3957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-0.542
PM7_COSMO_Area_square_ang	445.59
PM7_COSMO_Volue_cubic_ang	518
PM7_Electron_Affinity_ev	0.542
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-4.632
PM7_Electronigativity_ev	4.632
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	2.6229124694376527
OPENEYE_Name	7-[(2~{E})-3,7-dimethylocta-2,6-dienoxy]-3-(4-methoxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OCC=C(C)CCC=C(C)C)OC
Canonical_SMILES	COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC/C=C(/CCC=C(C)C)C
InChI	1/C26H28O4/c1-18(2)6-5-7-19(3)14-15-29-22-12-13-23-25(16-22)30-17-24(26(23)27)20-8-10-21(28-4)11-9-20/h6,8-14,16-17H,5,7,15H2,1-4H3
InChI_3D	1S/C26H28O4/c1-18(2)6-5-7-19(3)14-15-29-22-12-13-23-25(16-22)30-17-24(26(23)27)20-8-10-21(28-4)11-9-20/h6,8-14,16-17H,5,7,15H2,1-4H3/b19-14+
AuxInfo	1/0/N:20,21,22,23,24,16,26,1,2,4,5,6,3,17,25,7,13,18,19,8,11,12,9,14,10,15,27,29,30,28/E:(1,2)(8,9)(10,11)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;;d16;w17;s18;s18;s19;;s16;s17;s19s24;d15;s10s13;s11s23;s12s25;s1;s2;s3;s4;s5;s6;s7;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-5.1871,-2.0099,0;-2.5966,.4979,0;-5.1841,-3.0099,0;-2.5936,-.5021,0;-4.3166,-3.5073,0;-6.0487,-3.5124,0;-1.7261,-.9995,0;7.8112,-1.5204,0;-4.3226,-1.5073,0;-1.732,1.0005,0;-3.4581,-1.0047,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-5.6209,-1.7612,0;-3.0303,.7466,0;-4.0679,-3.0735,0;-4.5653,-3.941,0;-3.8829,-3.756,0;-5.7974,-3.9447,0;-6.3,-3.0802,0;-6.4809,-3.7637,0;-1.4773,-.5657,0;-1.9748,-1.4332,0;-1.2923,-1.2482,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;-4.0713,-1.9395,0;-4.5739,-1.075,0;-1.4807,.5682,0;-1.9833,1.4328,0;-3.7094,-.5724,0;-3.2068,-1.4369,0;
Duplicates	ChEBI187685
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187685.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187685.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187685.sdf