CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181054 (96763)

Formula C₂₃H₃₆O₄

MW 376.54

InChIKey FALZOOWSJAQSFX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.24

logP 5.2279

PSA 52.6

MR 109.549

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.85558

PM7_Total_Energy_ev -4493.00446

PM7_Electronic_Energy_ev -40529.20655

PM7_Dipole_Debye 4.3596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.608

PM7_LUMO_Energy_ev -0.378

PM7_COSMO_Area_square_ang 406.73

PM7_COSMO_Volue_cubic_ang 504.92

PM7_Electron_Affinity_ev 0.378

PM7_Ionization_Energy_ev 9.608

PM7_Energy_Gap_ev 9.23

PM7_Global_Hardness_ev 4.615

PM7_Global_Softness_ev 0.21668472372697725

PM7_Chemical_Potential_ev -4.993

PM7_Electronigativity_ev 4.993

PM7_Back_Donation_Energy_ev -1.15375

PM7_Electrophilicity_ev 2.7009803900325027

OPENEYE_Name methyl (~{Z})-5-[(1~{R},4~{a}~{R},8~{a}~{R})-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]-3-(acetoxymethyl)pent-2-enoate

SMILES C1(=C)CCC2C(C1CCC(=CC(=O)OC)COC(=O)C)(CCCC2(C)C)C

Canonical_SMILES COC(=O)/C=C(COC(=O)C)/CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCCC2(C)C

InChI 1/C23H36O4/c1-16-8-11-20-22(3,4)12-7-13-23(20,5)19(16)10-9-18(14-21(25)26-6)15-27-17(2)24/h14,19-20H,1,7-13,15H2,2-6H3

InChI_3D 1S/C23H36O4/c1-16-8-11-20-22(3,4)12-7-13-23(20,5)19(16)10-9-18(14-21(25)26-6)15-27-17(2)24/h14,19-20H,1,7-13,15H2,2-6H3/b18-14-/t19-,20-,23+/m1/s1

AuxInfo 1/0/N:2,16,18,19,17,20,9,7,21,23,8,11,10,3,22,1,6,4,12,13,5,15,14,25,24,26,27/E:(3,4)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;;s1;s7;;s9;s9;s1;s8;s10s12s13;s11s13;s6;s14;s15;s15;;s4;s4;s12s21;d5;d6;s5s20;s6s22;s2;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;-.8653,-.5012,0;2.9311,-4.313,0;3.2744,-3.3738,0;3.5728,-5.0799,0;5.5878,-2.09,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;6.5728,-1.9177,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;5.1996,-5.6746,0;2.6327,-2.6069,0;4.2594,-3.2015,0;1.9909,-1.8399,0;3.2295,-6.0192,0;4.9461,-1.3231,0;4.5579,-4.9076,0;5.2445,-3.0292,0;-.8646,-1.0012,0;-1.2987,-.2518,0;2.4386,-4.3992,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;.5468,-.8811,0;2.1697,.7573,0;6.659,-2.4102,0;6.4867,-1.4252,0;7.0654,-1.8315,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;4.8161,-5.9954,0;5.5831,-5.3537,0;5.5205,-6.058,0;2.2492,-2.9277,0;3.0161,-2.286,0;4.1733,-2.709,0;4.3456,-3.694,0;2.3744,-1.5191,0;1.6075,-2.1608,0;

Duplicates ChEBI181054;ChEBI181341_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181054.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181054.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181054.sdf

Formula	C₂₃H₃₆O₄
MW	376.54
InChIKey	FALZOOWSJAQSFX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.24
logP	5.2279
PSA	52.6
MR	109.549
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.85558
PM7_Total_Energy_ev	-4493.00446
PM7_Electronic_Energy_ev	-40529.20655
PM7_Dipole_Debye	4.3596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.608
PM7_LUMO_Energy_ev	-0.378
PM7_COSMO_Area_square_ang	406.73
PM7_COSMO_Volue_cubic_ang	504.92
PM7_Electron_Affinity_ev	0.378
PM7_Ionization_Energy_ev	9.608
PM7_Energy_Gap_ev	9.23
PM7_Global_Hardness_ev	4.615
PM7_Global_Softness_ev	0.21668472372697725
PM7_Chemical_Potential_ev	-4.993
PM7_Electronigativity_ev	4.993
PM7_Back_Donation_Energy_ev	-1.15375
PM7_Electrophilicity_ev	2.7009803900325027
OPENEYE_Name	methyl (~{Z})-5-[(1~{R},4~{a}~{R},8~{a}~{R})-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]-3-(acetoxymethyl)pent-2-enoate
SMILES	C1(=C)CCC2C(C1CCC(=CC(=O)OC)COC(=O)C)(CCCC2(C)C)C
Canonical_SMILES	COC(=O)/C=C(COC(=O)C)/CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCCC2(C)C
InChI	1/C23H36O4/c1-16-8-11-20-22(3,4)12-7-13-23(20,5)19(16)10-9-18(14-21(25)26-6)15-27-17(2)24/h14,19-20H,1,7-13,15H2,2-6H3
InChI_3D	1S/C23H36O4/c1-16-8-11-20-22(3,4)12-7-13-23(20,5)19(16)10-9-18(14-21(25)26-6)15-27-17(2)24/h14,19-20H,1,7-13,15H2,2-6H3/b18-14-/t19-,20-,23+/m1/s1
AuxInfo	1/0/N:2,16,18,19,17,20,9,7,21,23,8,11,10,3,22,1,6,4,12,13,5,15,14,25,24,26,27/E:(3,4)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;;s1;s7;;s9;s9;s1;s8;s10s12s13;s11s13;s6;s14;s15;s15;;s4;s4;s12s21;d5;d6;s5s20;s6s22;s2;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;-.8653,-.5012,0;2.9311,-4.313,0;3.2744,-3.3738,0;3.5728,-5.0799,0;5.5878,-2.09,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;6.5728,-1.9177,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;5.1996,-5.6746,0;2.6327,-2.6069,0;4.2594,-3.2015,0;1.9909,-1.8399,0;3.2295,-6.0192,0;4.9461,-1.3231,0;4.5579,-4.9076,0;5.2445,-3.0292,0;-.8646,-1.0012,0;-1.2987,-.2518,0;2.4386,-4.3992,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;.5468,-.8811,0;2.1697,.7573,0;6.659,-2.4102,0;6.4867,-1.4252,0;7.0654,-1.8315,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;4.8161,-5.9954,0;5.5831,-5.3537,0;5.5205,-6.058,0;2.2492,-2.9277,0;3.0161,-2.286,0;4.1733,-2.709,0;4.3456,-3.694,0;2.3744,-1.5191,0;1.6075,-2.1608,0;
Duplicates	ChEBI181054;ChEBI181341_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181054.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181054.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181054.sdf