CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194354 (107602)

Formula C₂₂H₃₄O₄

MW 362.51

InChIKey AOIDBNSVSJUUHH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.7704

PSA 66.76

MR 103.667

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.96495

PM7_Total_Energy_ev -4343.00035

PM7_Electronic_Energy_ev -40840.09159

PM7_Dipole_Debye 3.9494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev 0.387

PM7_COSMO_Area_square_ang 364.61

PM7_COSMO_Volue_cubic_ang 477.13

PM7_Electron_Affinity_ev -0.387

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 9.09

PM7_Global_Hardness_ev 4.545

PM7_Global_Softness_ev 0.22002200220022003

PM7_Chemical_Potential_ev -4.158

PM7_Electronigativity_ev 4.158

PM7_Back_Donation_Energy_ev -1.13625

PM7_Electrophilicity_ev 1.9019762376237623

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

SMILES C1=C(C(CC2C3=C(CCC3(CCC2(C1O)C)C)C(C)C)OC(=O)C)CO

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

InChI 1/C22H34O4/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/h10,13,17-19,23,25H,6-9,11-12H2,1-5H3

InChI_3D 1S/C22H34O4/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/h10,13,17-19,23,25H,6-9,11-12H2,1-5H3/t17-,18-,19+,21-,22-/m1/s1

AuxInfo 1/0/N:19,20,16,17,18,6,7,8,9,1,10,21,22,5,3,4,12,13,11,2,14,15,25,23,24,26/E:(1,2)/rA:60cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s4;s6;;s8;;s1;s2s10;s3s10;s2s7s8;s9s11s12;s5;s14;s15;;;s3;s4s19s20;d5;s11;s21;s5s13;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s24;s25;/rC:;2.134,-2.4369,0;-.6235,-.7818,0;2.1191,-3.4368,0;-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;1,0,0;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;-2.3121,-2.3463,0;.7775,.9749,0;-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;1.4505,.2169,0;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;1.144,1.315,0;-2.9134,-.7033,0;

Duplicates ChEBI194354

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194354.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194354.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194354.sdf

Formula	C₂₂H₃₄O₄
MW	362.51
InChIKey	AOIDBNSVSJUUHH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.7704
PSA	66.76
MR	103.667
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.96495
PM7_Total_Energy_ev	-4343.00035
PM7_Electronic_Energy_ev	-40840.09159
PM7_Dipole_Debye	3.9494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	0.387
PM7_COSMO_Area_square_ang	364.61
PM7_COSMO_Volue_cubic_ang	477.13
PM7_Electron_Affinity_ev	-0.387
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	9.09
PM7_Global_Hardness_ev	4.545
PM7_Global_Softness_ev	0.22002200220022003
PM7_Chemical_Potential_ev	-4.158
PM7_Electronigativity_ev	4.158
PM7_Back_Donation_Energy_ev	-1.13625
PM7_Electrophilicity_ev	1.9019762376237623
OPENEYE_Name	[(3~{a}~{R},5~{a}~{R},6~{S},9~{R},10~{a}~{R})-6-hydroxy-8-(hydroxymethyl)-1-isopropyl-3~{a},5~{a}-dimethyl-2,3,4,5,6,9,10,10~{a}-octahydrocyclohepta[e]inden-9-yl] acetate
SMILES	C1=C(C(CC2C3=C(CCC3(CCC2(C1O)C)C)C(C)C)OC(=O)C)CO
Canonical_SMILES	OCC1=C[C@H](O)[C@]2([C@H](C[C@H]1OC(=O)C)C1=C(CC[C@@]1(CC2)C)C(C)C)C
InChI	1/C22H34O4/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/h10,13,17-19,23,25H,6-9,11-12H2,1-5H3
InChI_3D	1S/C22H34O4/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/h10,13,17-19,23,25H,6-9,11-12H2,1-5H3/t17-,18-,19+,21-,22-/m1/s1
AuxInfo	1/0/N:19,20,16,17,18,6,7,8,9,1,10,21,22,5,3,4,12,13,11,2,14,15,25,23,24,26/E:(1,2)/rA:60cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s4;s6;;s8;;s1;s2s10;s3s10;s2s7s8;s9s11s12;s5;s14;s15;;;s3;s4s19s20;d5;s11;s21;s5s13;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s24;s25;/rC:;2.134,-2.4369,0;-.6235,-.7818,0;2.1191,-3.4368,0;-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;1,0,0;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;-2.3121,-2.3463,0;.7775,.9749,0;-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;1.4505,.2169,0;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;1.144,1.315,0;-2.9134,-.7033,0;
Duplicates	ChEBI194354
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194354.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194354.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194354.sdf