CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2543 (656)

Formula C₂₄H₂₆O₄

MW 378.47

InChIKey KGOOVUKZICPAIZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 6.4518

PSA 73.83

MR 115

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.33604

PM7_Total_Energy_ev -4479.15345

PM7_Electronic_Energy_ev -39137.25907

PM7_Dipole_Debye 0.9884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 375.1

PM7_COSMO_Volue_cubic_ang 490.53

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -4.679

PM7_Electronigativity_ev 4.679

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 2.753149019114688

OPENEYE_Name 4-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxybenzofuran-2-yl)benzene-1,3-diol

SMILES c1cc(cc2c1cc(o2)c3cc(cc(c3CC=C(C)CCC=C(C)C)O)O)O

Canonical_SMILES C/C(=CCc1c(O)cc(cc1c1oc2c(c1)ccc(c2)O)O)/CCC=C(C)C

InChI 1/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(12-19(26)13-22(20)27)24-11-17-8-9-18(25)14-23(17)28-24/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3

InChI_3D 1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(12-19(26)13-22(20)27)24-11-17-8-9-18(25)14-23(17)28-24/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+

AuxInfo 1/0/N:20,21,19,23,16,24,15,1,2,22,3,4,6,5,18,17,7,11,12,9,8,13,10,14,26,27,28,25/E:(1,2)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1s3;d4;s8;s5d7;s2d5;s4d6;s6d9;d3s8;;;w15;d16;s17;s18;s18;s9s15;s16;s17s23;s10s14;s11;s12;s13;s1;s2;s3;s4;s5;s6;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s28;/rC:.868,-.4978,0;;2.6938,-.3125,0;4.7871,-.3629,0;.868,1.5138,0;6.291,.5026,0;1.736,-.0012,0;4.2858,.5024,0;4.7896,1.3722,0;1.736,1.0058,0;0,1.0058,0;5.7871,-.3672,0;5.7947,1.3767,0;3.2858,.5023,0;3.7869,3.1027,0;2.7815,6.5652,0;4.2856,3.9695,0;1.7815,6.5637,0;5.2856,3.971,0;1.2802,7.4289,0;1.2829,5.6969,0;4.2883,2.2374,0;3.2829,5.7,0;3.7842,4.8347,0;2.6938,1.3169,0;-.8675,1.5032,0;6.2847,-1.2347,0;6.296,2.242,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;4.5365,-.7956,0;.868,2.0138,0;6.791,.5004,0;3.2869,3.1019,0;3.0308,6.9986,0;5.2863,3.471,0;5.2848,4.471,0;5.7856,3.9718,0;1.7128,7.6796,0;.8476,7.1782,0;1.0295,7.8615,0;.8495,5.9462,0;1.7163,5.4475,0;1.0335,5.2635,0;3.8556,1.9868,0;4.7209,2.4881,0;2.8502,5.4493,0;3.7155,5.9506,0;4.2168,5.0854,0;3.3516,4.5841,0;-1.2998,1.252,0;6.7847,-1.2361,0;6.0466,2.6754,0;

Duplicates ChEBI2543

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2543.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2543.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2543.sdf

Formula	C₂₄H₂₆O₄
MW	378.47
InChIKey	KGOOVUKZICPAIZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	6.4518
PSA	73.83
MR	115
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.33604
PM7_Total_Energy_ev	-4479.15345
PM7_Electronic_Energy_ev	-39137.25907
PM7_Dipole_Debye	0.9884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	375.1
PM7_COSMO_Volue_cubic_ang	490.53
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-4.679
PM7_Electronigativity_ev	4.679
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	2.753149019114688
OPENEYE_Name	4-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxybenzofuran-2-yl)benzene-1,3-diol
SMILES	c1cc(cc2c1cc(o2)c3cc(cc(c3CC=C(C)CCC=C(C)C)O)O)O
Canonical_SMILES	C/C(=CCc1c(O)cc(cc1c1oc2c(c1)ccc(c2)O)O)/CCC=C(C)C
InChI	1/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(12-19(26)13-22(20)27)24-11-17-8-9-18(25)14-23(17)28-24/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3
InChI_3D	1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(12-19(26)13-22(20)27)24-11-17-8-9-18(25)14-23(17)28-24/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+
AuxInfo	1/0/N:20,21,19,23,16,24,15,1,2,22,3,4,6,5,18,17,7,11,12,9,8,13,10,14,26,27,28,25/E:(1,2)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1s3;d4;s8;s5d7;s2d5;s4d6;s6d9;d3s8;;;w15;d16;s17;s18;s18;s9s15;s16;s17s23;s10s14;s11;s12;s13;s1;s2;s3;s4;s5;s6;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s28;/rC:.868,-.4978,0;;2.6938,-.3125,0;4.7871,-.3629,0;.868,1.5138,0;6.291,.5026,0;1.736,-.0012,0;4.2858,.5024,0;4.7896,1.3722,0;1.736,1.0058,0;0,1.0058,0;5.7871,-.3672,0;5.7947,1.3767,0;3.2858,.5023,0;3.7869,3.1027,0;2.7815,6.5652,0;4.2856,3.9695,0;1.7815,6.5637,0;5.2856,3.971,0;1.2802,7.4289,0;1.2829,5.6969,0;4.2883,2.2374,0;3.2829,5.7,0;3.7842,4.8347,0;2.6938,1.3169,0;-.8675,1.5032,0;6.2847,-1.2347,0;6.296,2.242,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;4.5365,-.7956,0;.868,2.0138,0;6.791,.5004,0;3.2869,3.1019,0;3.0308,6.9986,0;5.2863,3.471,0;5.2848,4.471,0;5.7856,3.9718,0;1.7128,7.6796,0;.8476,7.1782,0;1.0295,7.8615,0;.8495,5.9462,0;1.7163,5.4475,0;1.0335,5.2635,0;3.8556,1.9868,0;4.7209,2.4881,0;2.8502,5.4493,0;3.7155,5.9506,0;4.2168,5.0854,0;3.3516,4.5841,0;-1.2998,1.252,0;6.7847,-1.2361,0;6.0466,2.6754,0;
Duplicates	ChEBI2543
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2543.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2543.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2543.sdf