CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195307 (108441)

Formula C₂₁H₂₄O₄

MW 340.42

InChIKey DMYYCQUAOQRFAC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

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 3.49

logP 4.1783

PSA 66.76

MR 99.7475

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.40529

PM7_Total_Energy_ev -4084.78362

PM7_Electronic_Energy_ev -32866.61276

PM7_Dipole_Debye 1.1785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev -0.426

PM7_COSMO_Area_square_ang 361.96

PM7_COSMO_Volue_cubic_ang 435.81

PM7_Electron_Affinity_ev 0.426

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev -4.787

PM7_Electronigativity_ev 4.787

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 2.627306695711993

OPENEYE_Name methyl 4,6-dihydroxy-3-(3-methylbut-2-enyl)-2-(2-phenylethyl)benzoate

SMILES c1ccc(cc1)CCc2c(c(cc(c2CC=C(C)C)O)O)C(=O)OC

Canonical_SMILES COC(=O)c1c(O)cc(c(c1CCc1ccccc1)CC=C(C)C)O

InChI 1/C21H24O4/c1-14(2)9-11-16-17(12-10-15-7-5-4-6-8-15)20(21(24)25-3)19(23)13-18(16)22/h4-9,13,22-23H,10-12H2,1-3H3

InChI_3D 1S/C21H24O4/c1-14(2)9-11-16-17(12-10-15-7-5-4-6-8-15)20(21(24)25-3)19(23)13-18(16)22/h4-9,13,22-23H,10-12H2,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,3,4,5,13,20,19,21,6,15,8,10,9,12,11,7,14,24,23,22,25/E:(1,2)(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d7;s9;d6s7;s6d10;;s7;d13;s15;s15;;s10s13;s8;s9s20;d14;s11;s12;s14s18;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0001,7.0156,0;.8653,5.5117,0;0,2.0104,0;0,5.0104,0;-.8698,5.5143,0;.8697,6.5117,0;-.8743,6.5194,0;-2.6003,4.5117,0;1.7306,5.0104,0;-3.4671,5.0104,0;-4.3324,4.5091,0;-3.4686,6.0104,0;2.5945,3.5092,0;-1.7351,5.013,0;0,3.0104,0;0,4.0104,0;2.5974,5.5092,0;1.7372,7.0092,0;-1.7396,7.0207,0;1.7292,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.0021,7.5156,0;-2.5996,4.0117,0;-4.0817,4.0764,0;-4.583,4.9417,0;-4.765,4.2584,0;-3.9686,6.0096,0;-3.4694,6.5104,0;-2.9686,6.0111,0;2.3438,3.0765,0;2.8451,3.9418,0;3.0271,3.2585,0;-1.4844,4.5803,0;-1.9857,5.4456,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;1.7386,7.5092,0;-2.1729,6.7713,0;

Duplicates ChEBI195307

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195307.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195307.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195307.sdf

Formula	C₂₁H₂₄O₄
MW	340.42
InChIKey	DMYYCQUAOQRFAC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
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	3.49
logP	4.1783
PSA	66.76
MR	99.7475
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.40529
PM7_Total_Energy_ev	-4084.78362
PM7_Electronic_Energy_ev	-32866.61276
PM7_Dipole_Debye	1.1785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	-0.426
PM7_COSMO_Area_square_ang	361.96
PM7_COSMO_Volue_cubic_ang	435.81
PM7_Electron_Affinity_ev	0.426
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	-4.787
PM7_Electronigativity_ev	4.787
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	2.627306695711993
OPENEYE_Name	methyl 4,6-dihydroxy-3-(3-methylbut-2-enyl)-2-(2-phenylethyl)benzoate
SMILES	c1ccc(cc1)CCc2c(c(cc(c2CC=C(C)C)O)O)C(=O)OC
Canonical_SMILES	COC(=O)c1c(O)cc(c(c1CCc1ccccc1)CC=C(C)C)O
InChI	1/C21H24O4/c1-14(2)9-11-16-17(12-10-15-7-5-4-6-8-15)20(21(24)25-3)19(23)13-18(16)22/h4-9,13,22-23H,10-12H2,1-3H3
InChI_3D	1S/C21H24O4/c1-14(2)9-11-16-17(12-10-15-7-5-4-6-8-15)20(21(24)25-3)19(23)13-18(16)22/h4-9,13,22-23H,10-12H2,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,5,13,20,19,21,6,15,8,10,9,12,11,7,14,24,23,22,25/E:(1,2)(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d7;s9;d6s7;s6d10;;s7;d13;s15;s15;;s10s13;s8;s9s20;d14;s11;s12;s14s18;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0001,7.0156,0;.8653,5.5117,0;0,2.0104,0;0,5.0104,0;-.8698,5.5143,0;.8697,6.5117,0;-.8743,6.5194,0;-2.6003,4.5117,0;1.7306,5.0104,0;-3.4671,5.0104,0;-4.3324,4.5091,0;-3.4686,6.0104,0;2.5945,3.5092,0;-1.7351,5.013,0;0,3.0104,0;0,4.0104,0;2.5974,5.5092,0;1.7372,7.0092,0;-1.7396,7.0207,0;1.7292,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.0021,7.5156,0;-2.5996,4.0117,0;-4.0817,4.0764,0;-4.583,4.9417,0;-4.765,4.2584,0;-3.9686,6.0096,0;-3.4694,6.5104,0;-2.9686,6.0111,0;2.3438,3.0765,0;2.8451,3.9418,0;3.0271,3.2585,0;-1.4844,4.5803,0;-1.9857,5.4456,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;1.7386,7.5092,0;-2.1729,6.7713,0;
Duplicates	ChEBI195307
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195307.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195307.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195307.sdf