CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185410 (100041)

Formula C₂₅H₂₈O₄

MW 392.49

InChIKey UETBQDPDIVULOK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 5.9347

PSA 77.76

MR 119.599

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.21669

PM7_Total_Energy_ev -4629.06938

PM7_Electronic_Energy_ev -39254.85608

PM7_Dipole_Debye 6.77843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -0.97

PM7_COSMO_Area_square_ang 415.62

PM7_COSMO_Volue_cubic_ang 511.63

PM7_Electron_Affinity_ev 0.97

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 7.826

PM7_Global_Hardness_ev 3.913

PM7_Global_Softness_ev 0.2555583950932788

PM7_Chemical_Potential_ev -4.883

PM7_Electronigativity_ev 4.883

PM7_Back_Donation_Energy_ev -0.97825

PM7_Electrophilicity_ev 3.0467274469716332

OPENEYE_Name (~{E})-1-[4-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxy-phenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one

SMILES c1ccc(c(c1)C=CC(=O)c2ccc(c(c2O)O)CC=C(C)CCC=C(C)C)O

Canonical_SMILES C/C(=CCc1ccc(c(c1O)O)C(=O)/C=C/c1ccccc1O)/CCC=C(C)C

InChI 1/C25H28O4/c1-17(2)7-6-8-18(3)11-12-20-13-15-21(25(29)24(20)28)23(27)16-14-19-9-4-5-10-22(19)26/h4-5,7,9-11,13-16,26,28-29H,6,8,12H2,1-3H3

InChI_3D 1S/C25H28O4/c1-17(2)7-6-8-18(3)11-12-20-13-15-21(25(29)24(20)28)23(27)16-14-19-9-4-5-10-22(19)26/h4-5,7,9-11,13-16,26,28-29H,6,8,12H2,1-3H3/b16-14+,18-11+

AuxInfo 1/0/N:21,22,20,1,2,24,16,25,3,6,15,23,5,13,4,14,19,18,7,9,8,10,17,12,11,27,26,29,28/E:(1,2)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s7;w13;;;s8s14;w15;d16;s18;s19;s19;s9s15;s16;s18s24;d17;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;5.1998,1.9887,0;6.0666,1.4899,0;-.8675,1.5027,0;.8675,1.5027,0;4.3316,1.4925,0;6.0651,.4847,0;0,2.0104,0;4.3301,.4873,0;5.1968,-.0217,0;1.735,2.0001,0;2.5995,1.4976,0;7.7986,-.5128,0;8.6595,2.9884,0;3.467,1.995,0;8.6639,-.0115,0;7.7928,3.4872,0;9.5306,-.5103,0;7.7913,4.4872,0;6.9275,2.9859,0;6.9318,-.0141,0;8.661,1.9884,0;8.6624,.9884,0;3.47,2.995,0;0,3.0104,0;3.4618,-.0089,0;5.1953,-1.0217,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.2006,2.4887,0;6.4996,1.7399,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.5981,.9976,0;7.7993,-1.0128,0;9.0922,3.2391,0;9.78,-.0769,0;9.2813,-.9437,0;9.964,-.7597,0;8.2913,4.4879,0;7.2913,4.4865,0;7.7906,4.9872,0;6.6768,3.4186,0;7.1781,2.5533,0;6.4948,2.7353,0;6.6825,-.4474,0;7.1812,.4193,0;8.161,1.9877,0;9.161,1.9892,0;9.1624,.9892,0;8.1624,.9877,0;-.433,3.2604,0;3.4596,-.5089,0;5.628,-1.2724,0;

Duplicates ChEBI185410

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185410.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185410.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185410.sdf

Formula	C₂₅H₂₈O₄
MW	392.49
InChIKey	UETBQDPDIVULOK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	5.9347
PSA	77.76
MR	119.599
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.21669
PM7_Total_Energy_ev	-4629.06938
PM7_Electronic_Energy_ev	-39254.85608
PM7_Dipole_Debye	6.77843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-0.97
PM7_COSMO_Area_square_ang	415.62
PM7_COSMO_Volue_cubic_ang	511.63
PM7_Electron_Affinity_ev	0.97
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	7.826
PM7_Global_Hardness_ev	3.913
PM7_Global_Softness_ev	0.2555583950932788
PM7_Chemical_Potential_ev	-4.883
PM7_Electronigativity_ev	4.883
PM7_Back_Donation_Energy_ev	-0.97825
PM7_Electrophilicity_ev	3.0467274469716332
OPENEYE_Name	(~{E})-1-[4-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxy-phenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one
SMILES	c1ccc(c(c1)C=CC(=O)c2ccc(c(c2O)O)CC=C(C)CCC=C(C)C)O
Canonical_SMILES	C/C(=CCc1ccc(c(c1O)O)C(=O)/C=C/c1ccccc1O)/CCC=C(C)C
InChI	1/C25H28O4/c1-17(2)7-6-8-18(3)11-12-20-13-15-21(25(29)24(20)28)23(27)16-14-19-9-4-5-10-22(19)26/h4-5,7,9-11,13-16,26,28-29H,6,8,12H2,1-3H3
InChI_3D	1S/C25H28O4/c1-17(2)7-6-8-18(3)11-12-20-13-15-21(25(29)24(20)28)23(27)16-14-19-9-4-5-10-22(19)26/h4-5,7,9-11,13-16,26,28-29H,6,8,12H2,1-3H3/b16-14+,18-11+
AuxInfo	1/0/N:21,22,20,1,2,24,16,25,3,6,15,23,5,13,4,14,19,18,7,9,8,10,17,12,11,27,26,29,28/E:(1,2)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s7;w13;;;s8s14;w15;d16;s18;s19;s19;s9s15;s16;s18s24;d17;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;5.1998,1.9887,0;6.0666,1.4899,0;-.8675,1.5027,0;.8675,1.5027,0;4.3316,1.4925,0;6.0651,.4847,0;0,2.0104,0;4.3301,.4873,0;5.1968,-.0217,0;1.735,2.0001,0;2.5995,1.4976,0;7.7986,-.5128,0;8.6595,2.9884,0;3.467,1.995,0;8.6639,-.0115,0;7.7928,3.4872,0;9.5306,-.5103,0;7.7913,4.4872,0;6.9275,2.9859,0;6.9318,-.0141,0;8.661,1.9884,0;8.6624,.9884,0;3.47,2.995,0;0,3.0104,0;3.4618,-.0089,0;5.1953,-1.0217,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.2006,2.4887,0;6.4996,1.7399,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.5981,.9976,0;7.7993,-1.0128,0;9.0922,3.2391,0;9.78,-.0769,0;9.2813,-.9437,0;9.964,-.7597,0;8.2913,4.4879,0;7.2913,4.4865,0;7.7906,4.9872,0;6.6768,3.4186,0;7.1781,2.5533,0;6.4948,2.7353,0;6.6825,-.4474,0;7.1812,.4193,0;8.161,1.9877,0;9.161,1.9892,0;9.1624,.9892,0;8.1624,.9877,0;-.433,3.2604,0;3.4596,-.5089,0;5.628,-1.2724,0;
Duplicates	ChEBI185410
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185410.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185410.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185410.sdf