CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181588_s0 (97089)

Formula C₁₇H₂₈O₃

MW 280.41

InChIKey ZWIVVTOKXTZAOT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.4616

PSA 46.53

MR 81.3558

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.55941

PM7_Total_Energy_ev -3353.18203

PM7_Electronic_Energy_ev -26908.32842

PM7_Dipole_Debye 3.89052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.759

PM7_LUMO_Energy_ev 0.772

PM7_COSMO_Area_square_ang 316.13

PM7_COSMO_Volue_cubic_ang 378.66

PM7_Electron_Affinity_ev -0.772

PM7_Ionization_Energy_ev 9.759

PM7_Energy_Gap_ev 10.531

PM7_Global_Hardness_ev 5.2655

PM7_Global_Softness_ev 0.18991548760801444

PM7_Chemical_Potential_ev -4.4935

PM7_Electronigativity_ev 4.4935

PM7_Back_Donation_Energy_ev -1.316375

PM7_Electrophilicity_ev 1.9173432959832875

OPENEYE_Name [(2~{R},4~{a}~{S},7~{S},8~{a}~{R})-7-(1-hydroxy-1-methyl-ethyl)-4~{a}-methyl-1-methylene-decalin-2-yl] acetate

SMILES C1(=C)C2CC(CCC2(CCC1OC(=O)C)C)C(C)(C)O

Canonical_SMILES CC(=O)O[C@@H]1CC[C@]2([C@H](C1=C)C[C@H](CC2)C(O)(C)C)C

InChI 1/C17H28O3/c1-11-14-10-13(16(3,4)19)6-8-17(14,5)9-7-15(11)20-12(2)18/h13-15,19H,1,6-10H2,2-5H3

InChI_3D 1S/C17H28O3/c1-11-14-10-13(16(3,4)19)6-8-17(14,5)9-7-15(11)20-12(2)18/h13-15,19H,1,6-10H2,2-5H3/t13-,14-,15+,17-/m0/s1

AuxInfo 1/0/N:2,13,15,16,14,5,4,7,6,8,1,3,11,9,10,17,12,18,19,20/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s5;;s1s8;s1s4;s5s8;s6s7s9;s3;s12;;;s11s15s16;d3;s17;s3s10;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;/rC:.8679,-1.5035,0;.8676,-2.5035,0;-1.3247,-2.1216,0;;3.4735,.0022,0;.8679,.5078,0;2.6012,.5067,0;2.6038,-1.5046,0;1.7371,-1.0057,0;0,-1.0057,0;3.4748,-1.0035,0;1.7358,0,0;-1.665,-3.0619,0;2.6037,-.4968,0;5.3721,-1.6838,0;6.1829,-.525,0;5.1981,-.699,0;-1.969,-1.3567,0;5.0241,.2857,0;-.3402,-1.946,0;1.3005,-2.7536,0;.4345,-2.7534,0;-.4922,-.0878,0;-.1728,.4692,0;3.6445,.472,0;3.966,-.0843,0;.5458,.8902,0;1.19,.8902,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;1.3044,-.7552,0;-.4925,-.9193,0;3.6455,-1.4734,0;-2.1351,-2.8918,0;-1.1948,-3.232,0;-1.8351,-3.5321,0;2.8521,-.0629,0;2.3553,-.9307,0;3.0376,-.7452,0;5.8645,-1.5968,0;4.8797,-1.7708,0;5.4591,-2.1761,0;6.0959,-.0326,0;6.2699,-1.0174,0;6.6752,-.438,0;5.407,.6073,0;

Duplicates ChEBI181588_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181588_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181588_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181588_s0.sdf

Formula	C₁₇H₂₈O₃
MW	280.41
InChIKey	ZWIVVTOKXTZAOT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.4616
PSA	46.53
MR	81.3558
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.55941
PM7_Total_Energy_ev	-3353.18203
PM7_Electronic_Energy_ev	-26908.32842
PM7_Dipole_Debye	3.89052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.759
PM7_LUMO_Energy_ev	0.772
PM7_COSMO_Area_square_ang	316.13
PM7_COSMO_Volue_cubic_ang	378.66
PM7_Electron_Affinity_ev	-0.772
PM7_Ionization_Energy_ev	9.759
PM7_Energy_Gap_ev	10.531
PM7_Global_Hardness_ev	5.2655
PM7_Global_Softness_ev	0.18991548760801444
PM7_Chemical_Potential_ev	-4.4935
PM7_Electronigativity_ev	4.4935
PM7_Back_Donation_Energy_ev	-1.316375
PM7_Electrophilicity_ev	1.9173432959832875
OPENEYE_Name	[(2~{R},4~{a}~{S},7~{S},8~{a}~{R})-7-(1-hydroxy-1-methyl-ethyl)-4~{a}-methyl-1-methylene-decalin-2-yl] acetate
SMILES	C1(=C)C2CC(CCC2(CCC1OC(=O)C)C)C(C)(C)O
Canonical_SMILES	CC(=O)O[C@@H]1CC[C@]2([C@H](C1=C)C[C@H](CC2)C(O)(C)C)C
InChI	1/C17H28O3/c1-11-14-10-13(16(3,4)19)6-8-17(14,5)9-7-15(11)20-12(2)18/h13-15,19H,1,6-10H2,2-5H3
InChI_3D	1S/C17H28O3/c1-11-14-10-13(16(3,4)19)6-8-17(14,5)9-7-15(11)20-12(2)18/h13-15,19H,1,6-10H2,2-5H3/t13-,14-,15+,17-/m0/s1
AuxInfo	1/0/N:2,13,15,16,14,5,4,7,6,8,1,3,11,9,10,17,12,18,19,20/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s5;;s1s8;s1s4;s5s8;s6s7s9;s3;s12;;;s11s15s16;d3;s17;s3s10;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;/rC:.8679,-1.5035,0;.8676,-2.5035,0;-1.3247,-2.1216,0;;3.4735,.0022,0;.8679,.5078,0;2.6012,.5067,0;2.6038,-1.5046,0;1.7371,-1.0057,0;0,-1.0057,0;3.4748,-1.0035,0;1.7358,0,0;-1.665,-3.0619,0;2.6037,-.4968,0;5.3721,-1.6838,0;6.1829,-.525,0;5.1981,-.699,0;-1.969,-1.3567,0;5.0241,.2857,0;-.3402,-1.946,0;1.3005,-2.7536,0;.4345,-2.7534,0;-.4922,-.0878,0;-.1728,.4692,0;3.6445,.472,0;3.966,-.0843,0;.5458,.8902,0;1.19,.8902,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;1.3044,-.7552,0;-.4925,-.9193,0;3.6455,-1.4734,0;-2.1351,-2.8918,0;-1.1948,-3.232,0;-1.8351,-3.5321,0;2.8521,-.0629,0;2.3553,-.9307,0;3.0376,-.7452,0;5.8645,-1.5968,0;4.8797,-1.7708,0;5.4591,-2.1761,0;6.0959,-.0326,0;6.2699,-1.0174,0;6.6752,-.438,0;5.407,.6073,0;
Duplicates	ChEBI181588_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181588_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181588_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181588_s0.sdf