CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194355 (107603)

Formula C₂₂H₃₂O₄

MW 360.49

InChIKey XWNYJTMVXNAWFA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.9786

PSA 63.6

MR 102.705

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.59362

PM7_Total_Energy_ev -4315.9169

PM7_Electronic_Energy_ev -39771.25725

PM7_Dipole_Debye 4.23114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev 0.002

PM7_COSMO_Area_square_ang 361.61

PM7_COSMO_Volue_cubic_ang 471.83

PM7_Electron_Affinity_ev -0.002

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 8.958

PM7_Global_Hardness_ev 4.479

PM7_Global_Softness_ev 0.22326412145568209

PM7_Chemical_Potential_ev -4.477

PM7_Electronigativity_ev 4.477

PM7_Back_Donation_Energy_ev -1.11975

PM7_Electrophilicity_ev 2.237500446528243

OPENEYE_Name [(3~{a}~{R},5~{a}~{R},9~{R},10~{a}~{R})-8-(hydroxymethyl)-1-isopropyl-3~{a},5~{a}-dimethyl-6-oxo-3,4,5,9,10,10~{a}-hexahydro-2~{H}-cyclohepta[e]inden-9-yl] acetate

SMILES C1=C(C(CC2C3=C(CCC3(CCC2(C1=O)C)C)C(C)C)OC(=O)C)CO

Canonical_SMILES OCC1=CC(=O)[C@]2([C@H](C[C@H]1OC(=O)C)C1=C(CC[C@@]1(CC2)C)C(C)C)C

InChI 1/C22H32O4/c1-13(2)16-6-7-21(4)8-9-22(5)17(20(16)21)11-18(26-14(3)24)15(12-23)10-19(22)25/h10,13,17-18,23H,6-9,11-12H2,1-5H3

InChI_3D 1S/C22H32O4/c1-13(2)16-6-7-21(4)8-9-22(5)17(20(16)21)11-18(26-14(3)24)15(12-23)10-19(22)25/h10,13,17-18,23H,6-9,11-12H2,1-5H3/t17-,18-,21-,22-/m1/s1

AuxInfo 1/0/N:19,20,16,17,18,7,8,9,10,1,11,21,22,6,3,4,12,13,5,2,14,15,25,24,23,26/E:(1,2)/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s4;s7;;s9;;s2s11;s3s11;s2s8s9;s5s10s12;s6;s14;s15;;;s3;s4s19s20;d5;d6;s21;s6s13;s1;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;s25;/rC:;2.134,-2.4369,0;-.6235,-.7818,0;2.1191,-3.4368,0;1,0,0;-1.5791,-3.0264,0;3.0654,-3.76,0;3.6652,-2.9599,0;3.3121,-1.1672,0;2.5791,-.4871,0;.5,-2.1906,0;1.401,-1.7568,0;-.401,-1.7568,0;3.0896,-2.1422,0;1.6235,-.7818,0;-1.8016,-4.0014,0;4.8066,-1.804,0;.6486,-1.0044,0;1.2637,-5.2619,0;-.1297,-5.0198,0;-1.5984,-.5593,0;.6881,-4.4441,0;1.4339,.901,0;-2.3121,-2.3463,0;-2.5733,-.3368,0;-.6235,-2.7317,0;-.2169,.4505,0;3.4946,-4.0165,0;2.8552,-4.2137,0;4.0417,-2.6309,0;4.0317,-3.3,0;3.5834,-.7472,0;3.7729,-1.3615,0;2.351,-.0421,0;2.9776,-.1852,0;.8117,-2.5816,0;.1883,-2.5816,0;1.8788,-1.6094,0;-.901,-1.7568,0;-1.3141,-4.1126,0;-2.289,-3.8901,0;-1.9128,-4.4888,0;4.71,-1.3134,0;4.9032,-2.2946,0;5.2972,-1.7073,0;.7598,-1.4918,0;.5373,-.5169,0;.1611,-1.1156,0;1.6725,-4.9741,0;.8548,-5.5497,0;1.5515,-5.6707,0;.1581,-5.4286,0;-.4175,-4.6109,0;-.5385,-5.3076,0;-1.7097,-1.0468,0;-1.4872,-.0718,0;.4002,-4.0353,0;-2.9134,-.7033,0;

Duplicates ChEBI194355

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194355.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194355.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194355.sdf

Formula	C₂₂H₃₂O₄
MW	360.49
InChIKey	XWNYJTMVXNAWFA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.9786
PSA	63.6
MR	102.705
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.59362
PM7_Total_Energy_ev	-4315.9169
PM7_Electronic_Energy_ev	-39771.25725
PM7_Dipole_Debye	4.23114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	0.002
PM7_COSMO_Area_square_ang	361.61
PM7_COSMO_Volue_cubic_ang	471.83
PM7_Electron_Affinity_ev	-0.002
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	8.958
PM7_Global_Hardness_ev	4.479
PM7_Global_Softness_ev	0.22326412145568209
PM7_Chemical_Potential_ev	-4.477
PM7_Electronigativity_ev	4.477
PM7_Back_Donation_Energy_ev	-1.11975
PM7_Electrophilicity_ev	2.237500446528243
OPENEYE_Name	[(3~{a}~{R},5~{a}~{R},9~{R},10~{a}~{R})-8-(hydroxymethyl)-1-isopropyl-3~{a},5~{a}-dimethyl-6-oxo-3,4,5,9,10,10~{a}-hexahydro-2~{H}-cyclohepta[e]inden-9-yl] acetate
SMILES	C1=C(C(CC2C3=C(CCC3(CCC2(C1=O)C)C)C(C)C)OC(=O)C)CO
Canonical_SMILES	OCC1=CC(=O)[C@]2([C@H](C[C@H]1OC(=O)C)C1=C(CC[C@@]1(CC2)C)C(C)C)C
InChI	1/C22H32O4/c1-13(2)16-6-7-21(4)8-9-22(5)17(20(16)21)11-18(26-14(3)24)15(12-23)10-19(22)25/h10,13,17-18,23H,6-9,11-12H2,1-5H3
InChI_3D	1S/C22H32O4/c1-13(2)16-6-7-21(4)8-9-22(5)17(20(16)21)11-18(26-14(3)24)15(12-23)10-19(22)25/h10,13,17-18,23H,6-9,11-12H2,1-5H3/t17-,18-,21-,22-/m1/s1
AuxInfo	1/0/N:19,20,16,17,18,7,8,9,10,1,11,21,22,6,3,4,12,13,5,2,14,15,25,24,23,26/E:(1,2)/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s4;s7;;s9;;s2s11;s3s11;s2s8s9;s5s10s12;s6;s14;s15;;;s3;s4s19s20;d5;d6;s21;s6s13;s1;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;s25;/rC:;2.134,-2.4369,0;-.6235,-.7818,0;2.1191,-3.4368,0;1,0,0;-1.5791,-3.0264,0;3.0654,-3.76,0;3.6652,-2.9599,0;3.3121,-1.1672,0;2.5791,-.4871,0;.5,-2.1906,0;1.401,-1.7568,0;-.401,-1.7568,0;3.0896,-2.1422,0;1.6235,-.7818,0;-1.8016,-4.0014,0;4.8066,-1.804,0;.6486,-1.0044,0;1.2637,-5.2619,0;-.1297,-5.0198,0;-1.5984,-.5593,0;.6881,-4.4441,0;1.4339,.901,0;-2.3121,-2.3463,0;-2.5733,-.3368,0;-.6235,-2.7317,0;-.2169,.4505,0;3.4946,-4.0165,0;2.8552,-4.2137,0;4.0417,-2.6309,0;4.0317,-3.3,0;3.5834,-.7472,0;3.7729,-1.3615,0;2.351,-.0421,0;2.9776,-.1852,0;.8117,-2.5816,0;.1883,-2.5816,0;1.8788,-1.6094,0;-.901,-1.7568,0;-1.3141,-4.1126,0;-2.289,-3.8901,0;-1.9128,-4.4888,0;4.71,-1.3134,0;4.9032,-2.2946,0;5.2972,-1.7073,0;.7598,-1.4918,0;.5373,-.5169,0;.1611,-1.1156,0;1.6725,-4.9741,0;.8548,-5.5497,0;1.5515,-5.6707,0;.1581,-5.4286,0;-.4175,-4.6109,0;-.5385,-5.3076,0;-1.7097,-1.0468,0;-1.4872,-.0718,0;.4002,-4.0353,0;-2.9134,-.7033,0;
Duplicates	ChEBI194355
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194355.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194355.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194355.sdf