CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2185 (489)

Formula C₂₅H₂₆O₄

MW 390.48

InChIKey ZGOCQRKXVIGZMZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 6.1064

PSA 70.67

MR 119.247

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.97412

PM7_Total_Energy_ev -4602.39603

PM7_Electronic_Energy_ev -39955.56377

PM7_Dipole_Debye 6.16681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 391.32

PM7_COSMO_Volue_cubic_ang 492.86

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -4.9725

PM7_Electronigativity_ev 4.9725

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 3.131031562618716

OPENEYE_Name 6-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)CC=C(C)CCC=C(C)C)O

Canonical_SMILES C/C(=CCc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccccc1)/CCC=C(C)C

InChI 1/C25H26O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-23-24(25(19)28)21(27)15-22(29-23)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,26,28H,7,9,13H2,1-3H3

InChI_3D 1S/C25H26O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-23-24(25(19)28)21(27)15-22(29-23)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,26,28H,7,9,13H2,1-3H3/b17-12+

AuxInfo 1/0/N:21,22,20,1,2,3,24,17,25,4,5,16,23,6,13,19,18,7,9,11,15,14,10,8,12,28,26,29,27/E:(1,2)(5,6)(10,11)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;s7d13;s8s13;;;w16;d17;s18;s19;s19;s9s16;s17;s18s24;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.7306,-1.0025,0;-5.1933,-2.0075,0;-2.5974,-.5038,0;-5.1918,-3.0075,0;-2.5988,.4962,0;-6.0571,-3.5088,0;-4.3251,-3.5063,0;-.8653,-.5013,0;-4.328,-1.5063,0;-3.4627,-1.005,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;3.9084,-.2548,0;-1.7299,-1.5025,0;-5.6266,-1.7581,0;-2.0988,.497,0;-3.0988,.4955,0;-2.5995,.9962,0;-6.3077,-3.0761,0;-5.8065,-3.9414,0;-6.4898,-3.7594,0;-4.5744,-3.9396,0;-3.8917,-3.7556,0;-4.0757,-3.0729,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.0773,-1.9389,0;-4.5786,-1.0736,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI2185

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2185.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2185.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2185.sdf

Formula	C₂₅H₂₆O₄
MW	390.48
InChIKey	ZGOCQRKXVIGZMZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	6.1064
PSA	70.67
MR	119.247
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.97412
PM7_Total_Energy_ev	-4602.39603
PM7_Electronic_Energy_ev	-39955.56377
PM7_Dipole_Debye	6.16681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	391.32
PM7_COSMO_Volue_cubic_ang	492.86
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-4.9725
PM7_Electronigativity_ev	4.9725
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	3.131031562618716
OPENEYE_Name	6-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)CC=C(C)CCC=C(C)C)O
Canonical_SMILES	C/C(=CCc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccccc1)/CCC=C(C)C
InChI	1/C25H26O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-23-24(25(19)28)21(27)15-22(29-23)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,26,28H,7,9,13H2,1-3H3
InChI_3D	1S/C25H26O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-23-24(25(19)28)21(27)15-22(29-23)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,26,28H,7,9,13H2,1-3H3/b17-12+
AuxInfo	1/0/N:21,22,20,1,2,3,24,17,25,4,5,16,23,6,13,19,18,7,9,11,15,14,10,8,12,28,26,29,27/E:(1,2)(5,6)(10,11)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;s7d13;s8s13;;;w16;d17;s18;s19;s19;s9s16;s17;s18s24;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.7306,-1.0025,0;-5.1933,-2.0075,0;-2.5974,-.5038,0;-5.1918,-3.0075,0;-2.5988,.4962,0;-6.0571,-3.5088,0;-4.3251,-3.5063,0;-.8653,-.5013,0;-4.328,-1.5063,0;-3.4627,-1.005,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;3.9084,-.2548,0;-1.7299,-1.5025,0;-5.6266,-1.7581,0;-2.0988,.497,0;-3.0988,.4955,0;-2.5995,.9962,0;-6.3077,-3.0761,0;-5.8065,-3.9414,0;-6.4898,-3.7594,0;-4.5744,-3.9396,0;-3.8917,-3.7556,0;-4.0757,-3.0729,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.0773,-1.9389,0;-4.5786,-1.0736,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI2185
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2185.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2185.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2185.sdf