CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7017 (3194)

Formula C₂₅H₂₈O₄

MW 392.49

InChIKey MQYYTNPXQXSQGM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 6.7548

PSA 62.83

MR 119.469

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.89609

PM7_Total_Energy_ev -4628.62426

PM7_Electronic_Energy_ev -41695.32525

PM7_Dipole_Debye 1.08226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -0.587

PM7_COSMO_Area_square_ang 389.07

PM7_COSMO_Volue_cubic_ang 516.83

PM7_Electron_Affinity_ev 0.587

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -4.5875

PM7_Electronigativity_ev 4.5875

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 2.6303157417822773

OPENEYE_Name 2-[2-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxy-phenyl]benzofuran-6-ol

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

Canonical_SMILES COc1cc(O)cc(c1C/C=C(/CCC=C(C)C)C)c1oc2c(c1)ccc(c2)O

InChI 1/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3

InChI_3D 1S/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3/b17-8+

AuxInfo 1/0/N:20,21,19,22,24,16,25,15,1,2,23,3,4,5,6,18,17,7,11,12,9,8,10,13,14,27,28,29,26/E:(1,2)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1s3;d4;s8;s5d7;s2d5;s4d6;s6d9;d3s8;;;w15;d16;s17;s18;s18;;s9s15;s16;s17s24;s10s14;s11;s12;s13s22;s1;s2;s3;s4;s5;s6;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;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;7.296,2.2407,0;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;7.2953,1.7407,0;7.2966,2.7407,0;7.796,2.24,0;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;

Duplicates ChEBI7017

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7017.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7017.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7017.sdf

Formula	C₂₅H₂₈O₄
MW	392.49
InChIKey	MQYYTNPXQXSQGM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	6.7548
PSA	62.83
MR	119.469
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.89609
PM7_Total_Energy_ev	-4628.62426
PM7_Electronic_Energy_ev	-41695.32525
PM7_Dipole_Debye	1.08226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-0.587
PM7_COSMO_Area_square_ang	389.07
PM7_COSMO_Volue_cubic_ang	516.83
PM7_Electron_Affinity_ev	0.587
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-4.5875
PM7_Electronigativity_ev	4.5875
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	2.6303157417822773
OPENEYE_Name	2-[2-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxy-phenyl]benzofuran-6-ol
SMILES	c1cc(cc2c1cc(o2)c3cc(cc(c3CC=C(C)CCC=C(C)C)OC)O)O
Canonical_SMILES	COc1cc(O)cc(c1C/C=C(/CCC=C(C)C)C)c1oc2c(c1)ccc(c2)O
InChI	1/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3
InChI_3D	1S/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3/b17-8+
AuxInfo	1/0/N:20,21,19,22,24,16,25,15,1,2,23,3,4,5,6,18,17,7,11,12,9,8,10,13,14,27,28,29,26/E:(1,2)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1s3;d4;s8;s5d7;s2d5;s4d6;s6d9;d3s8;;;w15;d16;s17;s18;s18;;s9s15;s16;s17s24;s10s14;s11;s12;s13s22;s1;s2;s3;s4;s5;s6;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;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;7.296,2.2407,0;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;7.2953,1.7407,0;7.2966,2.7407,0;7.796,2.24,0;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;
Duplicates	ChEBI7017
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7017.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7017.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7017.sdf