CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184669_s0 (99366)

Formula C₂₄H₂₈O₅

MW 396.48

InChIKey VDTQLOASZLCFCY-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 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 4.5655

PSA 86.99

MR 115.138

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.78786

PM7_Total_Energy_ev -4801.978

PM7_Electronic_Energy_ev -37832.45807

PM7_Dipole_Debye 5.63119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.259

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 444.11

PM7_COSMO_Volue_cubic_ang 498.77

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 9.259

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -5.035

PM7_Electronigativity_ev 5.035

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 3.000855232007576

OPENEYE_Name (2~{S})-1-[4-[(2~{E})-3,6-dimethylhepta-2,5-dienoxy]-2-hydroxy-phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one

SMILES c1cc(cc(c1C(=O)C(Cc2ccc(cc2)O)O)O)OCC=C(C)CC=C(C)C

Canonical_SMILES C/C(=CCOc1ccc(c(c1)O)C(=O)[C@H](Cc1ccc(cc1)O)O)/CC=C(C)C

InChI 1/C24H28O5/c1-16(2)4-5-17(3)12-13-29-20-10-11-21(22(26)15-20)24(28)23(27)14-18-6-8-19(25)9-7-18/h4,6-12,15,23,25-27H,5,13-14H2,1-3H3

InChI_3D 1S/C24H28O5/c1-16(2)4-5-17(3)12-13-29-20-10-11-21(22(26)15-20)24(28)23(27)14-18-6-8-19(25)9-7-18/h4,6-12,15,23,25-27H,5,13-14H2,1-3H3/b17-12+/t23-/m0/s1

AuxInfo 1/0/N:18,19,20,13,22,2,3,5,6,4,1,14,23,21,7,16,17,9,10,11,8,12,24,15,26,27,28,25,29/E:(1,2)(6,7)(8,9)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s5d6;s4d7;s7d8;;;s8;d13;w14;s16;s16;s17;s9;s13s17;s14;s15s21;d15;s10;s12;s24;s11s23;s1;s2;s3;s4;s5;s6;s7;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;/rC:-.8675,.4975,0;-5.1947,.9925,0;-4.3228,-.5075,0;;-6.0638,.4873,0;-5.1918,-1.0127,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3286,.4925,0;-6.0667,-.5178,0;.8675,.4975,0;0,2.0104,0;6.0651,1.49,0;3.4663,.9937,0;-1.735,2.0001,0;6.9304,.9887,0;4.3316,.4925,0;7.7971,1.4875,0;6.9289,-.0113,0;4.3301,-.5075,0;-3.4641,.995,0;5.1983,.9912,0;2.5995,.495,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-6.9313,-1.0204,0;0,3.0104,0;-3.1021,2.3621,0;1.7328,-.0038,0;-1.3001,.2469,0;-5.1955,1.4925,0;-3.8887,-.7556,0;0,-.5,0;-6.4968,.7373,0;-5.1889,-1.5127,0;1.3012,1.7514,0;6.0658,1.99,0;3.467,1.4937,0;7.5478,1.9208,0;8.0465,1.0541,0;8.2305,1.7368,0;7.4289,-.012,0;6.4289,-.0106,0;6.9282,-.5113,0;3.8301,-.5068,0;4.8301,-.5082,0;4.3294,-1.0075,0;-3.2128,.5628,0;-3.7154,1.4273,0;4.949,1.4246,0;5.4477,.5578,0;2.8489,.0616,0;2.3502,.9284,0;-2.3483,1.0653,0;-7.365,-.7717,0;-.433,3.2604,0;-2.8534,2.7959,0;

Duplicates ChEBI184669_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184669_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184669_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184669_s0.sdf

Formula	C₂₄H₂₈O₅
MW	396.48
InChIKey	VDTQLOASZLCFCY-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	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	4.5655
PSA	86.99
MR	115.138
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.78786
PM7_Total_Energy_ev	-4801.978
PM7_Electronic_Energy_ev	-37832.45807
PM7_Dipole_Debye	5.63119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.259
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	444.11
PM7_COSMO_Volue_cubic_ang	498.77
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	9.259
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-5.035
PM7_Electronigativity_ev	5.035
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	3.000855232007576
OPENEYE_Name	(2~{S})-1-[4-[(2~{E})-3,6-dimethylhepta-2,5-dienoxy]-2-hydroxy-phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one
SMILES	c1cc(cc(c1C(=O)C(Cc2ccc(cc2)O)O)O)OCC=C(C)CC=C(C)C
Canonical_SMILES	C/C(=CCOc1ccc(c(c1)O)C(=O)[C@H](Cc1ccc(cc1)O)O)/CC=C(C)C
InChI	1/C24H28O5/c1-16(2)4-5-17(3)12-13-29-20-10-11-21(22(26)15-20)24(28)23(27)14-18-6-8-19(25)9-7-18/h4,6-12,15,23,25-27H,5,13-14H2,1-3H3
InChI_3D	1S/C24H28O5/c1-16(2)4-5-17(3)12-13-29-20-10-11-21(22(26)15-20)24(28)23(27)14-18-6-8-19(25)9-7-18/h4,6-12,15,23,25-27H,5,13-14H2,1-3H3/b17-12+/t23-/m0/s1
AuxInfo	1/0/N:18,19,20,13,22,2,3,5,6,4,1,14,23,21,7,16,17,9,10,11,8,12,24,15,26,27,28,25,29/E:(1,2)(6,7)(8,9)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s5d6;s4d7;s7d8;;;s8;d13;w14;s16;s16;s17;s9;s13s17;s14;s15s21;d15;s10;s12;s24;s11s23;s1;s2;s3;s4;s5;s6;s7;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;/rC:-.8675,.4975,0;-5.1947,.9925,0;-4.3228,-.5075,0;;-6.0638,.4873,0;-5.1918,-1.0127,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3286,.4925,0;-6.0667,-.5178,0;.8675,.4975,0;0,2.0104,0;6.0651,1.49,0;3.4663,.9937,0;-1.735,2.0001,0;6.9304,.9887,0;4.3316,.4925,0;7.7971,1.4875,0;6.9289,-.0113,0;4.3301,-.5075,0;-3.4641,.995,0;5.1983,.9912,0;2.5995,.495,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-6.9313,-1.0204,0;0,3.0104,0;-3.1021,2.3621,0;1.7328,-.0038,0;-1.3001,.2469,0;-5.1955,1.4925,0;-3.8887,-.7556,0;0,-.5,0;-6.4968,.7373,0;-5.1889,-1.5127,0;1.3012,1.7514,0;6.0658,1.99,0;3.467,1.4937,0;7.5478,1.9208,0;8.0465,1.0541,0;8.2305,1.7368,0;7.4289,-.012,0;6.4289,-.0106,0;6.9282,-.5113,0;3.8301,-.5068,0;4.8301,-.5082,0;4.3294,-1.0075,0;-3.2128,.5628,0;-3.7154,1.4273,0;4.949,1.4246,0;5.4477,.5578,0;2.8489,.0616,0;2.3502,.9284,0;-2.3483,1.0653,0;-7.365,-.7717,0;-.433,3.2604,0;-2.8534,2.7959,0;
Duplicates	ChEBI184669_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184669_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184669_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184669_s0.sdf