CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181614_s0 (97097)

Formula C₂₂H₃₆O₃

MW 348.52

InChIKey LZGVQJDYLAUCGI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 5.3337

PSA 43.37

MR 104.131

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.2939

PM7_Total_Energy_ev -4075.48708

PM7_Electronic_Energy_ev -35394.91928

PM7_Dipole_Debye 5.59223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev 0.964

PM7_COSMO_Area_square_ang 396.75

PM7_COSMO_Volue_cubic_ang 478.69

PM7_Electron_Affinity_ev -0.964

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 10.634

PM7_Global_Hardness_ev 5.317

PM7_Global_Softness_ev 0.1880759826970096

PM7_Chemical_Potential_ev -4.353

PM7_Electronigativity_ev 4.353

PM7_Back_Donation_Energy_ev -1.32925

PM7_Electrophilicity_ev 1.7818891292082002

OPENEYE_Name [(3~{S})-5-[(1~{S},4~{a}~{S},8~{a}~{R})-5,5,8~{a}-trimethyl-2-methylene-7-oxo-decalin-1-yl]-3-methyl-pentyl] acetate

SMILES C1(=C)CCC2C(C1CCC(C)CCOC(=O)C)(CC(=O)CC2(C)C)C

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

InChI 1/C22H36O3/c1-15(11-12-25-17(3)23)7-9-19-16(2)8-10-20-21(4,5)13-18(24)14-22(19,20)6/h15,19-20H,2,7-14H2,1,3-6H3

InChI_3D 1S/C22H36O3/c1-15(11-12-25-17(3)23)7-9-19-16(2)8-10-20-21(4,5)13-18(24)14-22(19,20)6/h15,19-20H,2,7-14H2,1,3-6H3/t15-,19-,20-,22-/m0/s1

AuxInfo 1/0/N:17,3,13,15,16,14,19,5,18,8,20,21,7,6,22,1,4,2,9,10,12,11,24,23,25/E:(4,5)/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;s2;s2;s5;s1;s8;s6s9s10;s7s10;s4;s11;s12;s12;;s9;s18;;s20;s17s19s20;d2;d4;s4s21;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;3.4748,.0022,0;-.8653,-.5012,0;4.8563,-6.6138,0;0,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,1.5135,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;5.498,-7.3807,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;4.0413,-2.7321,0;1.9909,-1.8399,0;2.6327,-2.6069,0;3.9161,-4.1407,0;4.5579,-4.9076,0;3.2744,-3.3738,0;4.3408,-.4979,0;3.8712,-6.7861,0;5.1996,-5.6746,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-.4922,.9179,0;-.1728,1.4749,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;.5458,1.8959,0;1.19,1.8959,0;.5468,-.8811,0;2.1697,.7573,0;5.1145,-7.7016,0;5.8815,-7.0599,0;5.8189,-7.7642,0;.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;4.3622,-3.1155,0;3.7205,-2.3486,0;4.4248,-2.4112,0;2.3744,-1.5191,0;1.6075,-2.1608,0;3.0161,-2.286,0;2.2492,-2.9277,0;4.2996,-3.8198,0;3.5327,-4.4616,0;4.1744,-5.2285,0;4.9413,-4.5868,0;2.8909,-3.6947,0;

Duplicates ChEBI181614_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181614_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181614_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181614_s0.sdf

Formula	C₂₂H₃₆O₃
MW	348.52
InChIKey	LZGVQJDYLAUCGI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	5.3337
PSA	43.37
MR	104.131
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.2939
PM7_Total_Energy_ev	-4075.48708
PM7_Electronic_Energy_ev	-35394.91928
PM7_Dipole_Debye	5.59223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	0.964
PM7_COSMO_Area_square_ang	396.75
PM7_COSMO_Volue_cubic_ang	478.69
PM7_Electron_Affinity_ev	-0.964
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	10.634
PM7_Global_Hardness_ev	5.317
PM7_Global_Softness_ev	0.1880759826970096
PM7_Chemical_Potential_ev	-4.353
PM7_Electronigativity_ev	4.353
PM7_Back_Donation_Energy_ev	-1.32925
PM7_Electrophilicity_ev	1.7818891292082002
OPENEYE_Name	[(3~{S})-5-[(1~{S},4~{a}~{S},8~{a}~{R})-5,5,8~{a}-trimethyl-2-methylene-7-oxo-decalin-1-yl]-3-methyl-pentyl] acetate
SMILES	C1(=C)CCC2C(C1CCC(C)CCOC(=O)C)(CC(=O)CC2(C)C)C
Canonical_SMILES	C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@@]1(C)CC(=O)CC2(C)C)CCOC(=O)C
InChI	1/C22H36O3/c1-15(11-12-25-17(3)23)7-9-19-16(2)8-10-20-21(4,5)13-18(24)14-22(19,20)6/h15,19-20H,2,7-14H2,1,3-6H3
InChI_3D	1S/C22H36O3/c1-15(11-12-25-17(3)23)7-9-19-16(2)8-10-20-21(4,5)13-18(24)14-22(19,20)6/h15,19-20H,2,7-14H2,1,3-6H3/t15-,19-,20-,22-/m0/s1
AuxInfo	1/0/N:17,3,13,15,16,14,19,5,18,8,20,21,7,6,22,1,4,2,9,10,12,11,24,23,25/E:(4,5)/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;s2;s2;s5;s1;s8;s6s9s10;s7s10;s4;s11;s12;s12;;s9;s18;;s20;s17s19s20;d2;d4;s4s21;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;3.4748,.0022,0;-.8653,-.5012,0;4.8563,-6.6138,0;0,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,1.5135,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;5.498,-7.3807,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;4.0413,-2.7321,0;1.9909,-1.8399,0;2.6327,-2.6069,0;3.9161,-4.1407,0;4.5579,-4.9076,0;3.2744,-3.3738,0;4.3408,-.4979,0;3.8712,-6.7861,0;5.1996,-5.6746,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-.4922,.9179,0;-.1728,1.4749,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;.5458,1.8959,0;1.19,1.8959,0;.5468,-.8811,0;2.1697,.7573,0;5.1145,-7.7016,0;5.8815,-7.0599,0;5.8189,-7.7642,0;.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;4.3622,-3.1155,0;3.7205,-2.3486,0;4.4248,-2.4112,0;2.3744,-1.5191,0;1.6075,-2.1608,0;3.0161,-2.286,0;2.2492,-2.9277,0;4.2996,-3.8198,0;3.5327,-4.4616,0;4.1744,-5.2285,0;4.9413,-4.5868,0;2.8909,-3.6947,0;
Duplicates	ChEBI181614_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181614_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181614_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181614_s0.sdf