CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181205 (96845)

Formula C₂₂H₃₄O₆

MW 394.51

InChIKey WVPPLOSRTXOZAP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.1607

PSA 85.36

MR 105.685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.4347

PM7_Total_Energy_ev -4933.46697

PM7_Electronic_Energy_ev -46869.26917

PM7_Dipole_Debye 6.886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.003

PM7_LUMO_Energy_ev 0.224

PM7_COSMO_Area_square_ang 379.44

PM7_COSMO_Volue_cubic_ang 503.08

PM7_Electron_Affinity_ev -0.224

PM7_Ionization_Energy_ev 10.003

PM7_Energy_Gap_ev 10.227

PM7_Global_Hardness_ev 5.1135

PM7_Global_Softness_ev 0.1955607705094358

PM7_Chemical_Potential_ev -4.8895

PM7_Electronigativity_ev 4.8895

PM7_Back_Donation_Energy_ev -1.278375

PM7_Electrophilicity_ev 2.3376562286105407

OPENEYE_Name [(1~{a}~{R},2~{S},2~{a}~{S},5~{R},5~{a}~{S},6~{S},7~{a}~{S})-2-acetoxy-5-hydroxy-5-isopropyl-2~{a},7~{a}-dimethyl-2,3,4,5~{a},6,7-hexahydro-1~{a}~{H}-azuleno[6,7-b]oxiren-6-yl] (~{Z})-2-methylbut-2-enoate

SMILES C(=C(C(=O)OC1CC2(C(O2)C(C3(C1C(CC3)(C(C)C)O)C)OC(=O)C)C)C)C

Canonical_SMILES C/C=C(C(=O)O[C@H]1C[C@]2(C)O[C@@H]2[C@H]([C@@]2([C@@H]1[C@@](O)(CC2)C(C)C)C)OC(=O)C)/C

InChI 1/C22H34O6/c1-8-13(4)19(24)27-15-11-21(7)18(28-21)17(26-14(5)23)20(6)9-10-22(25,12(2)3)16(15)20/h8,12,15-18,25H,9-11H2,1-7H3

InChI_3D 1S/C22H34O6/c1-8-13(4)19(24)27-15-11-21(7)18(28-21)17(26-14(5)23)20(6)9-10-22(25,12(2)3)16(15)20/h8,12,15-18,25H,9-11H2,1-7H3/b13-8-/t15-,16+,17+,18+,20-,21-,22+/m0/s1

AuxInfo 1/0/N:15,20,21,16,17,18,19,1,5,6,7,22,2,4,10,8,11,9,3,12,13,14,24,23,26,28,27,25/E:(2,3)/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;;s5;;;;s7s8;s9;s5s8s11;s7s9;s6s8;s1;s2;s4;s12;s13;;;s14s20s21;d3;d4;s9s13;s14;s3s10;s4s11;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s26;/rC:;-.5,-.866,0;0,-1.7321,0;3.4141,-7.4713,0;3.7475,-5.0452,0;4.2731,-4.1945,0;.9194,-3.5424,0;2.7012,-3.8109,0;1.0541,-5.3393,0;1.875,-3.2476,0;2.0429,-5.4883,0;2.776,-4.8081,0;.5541,-4.4732,0;3.6265,-3.4317,0;-.5,.866,0;-1.5,-.866,0;4.2403,-8.0346,0;1.8451,-4.4428,0;-1.0226,-3.7139,0;3.6779,-1.4168,0;2.3234,-1.0101,0;2.7973,-1.8906,0;-.5,-2.5981,0;2.5131,-7.9052,0;.0541,-5.3393,0;5.0725,-2.4459,0;1,-1.7321,0;3.4888,-6.4741,0;.5,0,0;4.1979,-5.2621,0;3.5788,-5.5159,0;4.6187,-3.8331,0;4.6687,-4.5004,0;.425,-3.4678,0;.8821,-3.0437,0;3.1266,-4.0738,0;1.0167,-5.8379,0;2.2415,-2.9075,0;1.8602,-5.9537,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;3.9587,-8.4477,0;4.522,-7.6215,0;4.6535,-8.3163,0;1.6624,-4.9082,0;1.3797,-4.2601,0;2.0278,-3.9773,0;-1.2396,-4.1644,0;-.8057,-3.2634,0;-1.4731,-3.497,0;3.9148,-1.8571,0;3.4409,-.9765,0;4.1182,-1.1798,0;2.7637,-.7731,0;1.8831,-1.247,0;2.0865,-.5698,0;2.357,-2.1276,0;5.5229,-2.6628,0;

Duplicates ChEBI181205

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181205.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181205.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181205.sdf

Formula	C₂₂H₃₄O₆
MW	394.51
InChIKey	WVPPLOSRTXOZAP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.1607
PSA	85.36
MR	105.685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.4347
PM7_Total_Energy_ev	-4933.46697
PM7_Electronic_Energy_ev	-46869.26917
PM7_Dipole_Debye	6.886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.003
PM7_LUMO_Energy_ev	0.224
PM7_COSMO_Area_square_ang	379.44
PM7_COSMO_Volue_cubic_ang	503.08
PM7_Electron_Affinity_ev	-0.224
PM7_Ionization_Energy_ev	10.003
PM7_Energy_Gap_ev	10.227
PM7_Global_Hardness_ev	5.1135
PM7_Global_Softness_ev	0.1955607705094358
PM7_Chemical_Potential_ev	-4.8895
PM7_Electronigativity_ev	4.8895
PM7_Back_Donation_Energy_ev	-1.278375
PM7_Electrophilicity_ev	2.3376562286105407
OPENEYE_Name	[(1~{a}~{R},2~{S},2~{a}~{S},5~{R},5~{a}~{S},6~{S},7~{a}~{S})-2-acetoxy-5-hydroxy-5-isopropyl-2~{a},7~{a}-dimethyl-2,3,4,5~{a},6,7-hexahydro-1~{a}~{H}-azuleno[6,7-b]oxiren-6-yl] (~{Z})-2-methylbut-2-enoate
SMILES	C(=C(C(=O)OC1CC2(C(O2)C(C3(C1C(CC3)(C(C)C)O)C)OC(=O)C)C)C)C
Canonical_SMILES	C/C=C(C(=O)O[C@H]1C[C@]2(C)O[C@@H]2[C@H]([C@@]2([C@@H]1[C@@](O)(CC2)C(C)C)C)OC(=O)C)/C
InChI	1/C22H34O6/c1-8-13(4)19(24)27-15-11-21(7)18(28-21)17(26-14(5)23)20(6)9-10-22(25,12(2)3)16(15)20/h8,12,15-18,25H,9-11H2,1-7H3
InChI_3D	1S/C22H34O6/c1-8-13(4)19(24)27-15-11-21(7)18(28-21)17(26-14(5)23)20(6)9-10-22(25,12(2)3)16(15)20/h8,12,15-18,25H,9-11H2,1-7H3/b13-8-/t15-,16+,17+,18+,20-,21-,22+/m0/s1
AuxInfo	1/0/N:15,20,21,16,17,18,19,1,5,6,7,22,2,4,10,8,11,9,3,12,13,14,24,23,26,28,27,25/E:(2,3)/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;;s5;;;;s7s8;s9;s5s8s11;s7s9;s6s8;s1;s2;s4;s12;s13;;;s14s20s21;d3;d4;s9s13;s14;s3s10;s4s11;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s26;/rC:;-.5,-.866,0;0,-1.7321,0;3.4141,-7.4713,0;3.7475,-5.0452,0;4.2731,-4.1945,0;.9194,-3.5424,0;2.7012,-3.8109,0;1.0541,-5.3393,0;1.875,-3.2476,0;2.0429,-5.4883,0;2.776,-4.8081,0;.5541,-4.4732,0;3.6265,-3.4317,0;-.5,.866,0;-1.5,-.866,0;4.2403,-8.0346,0;1.8451,-4.4428,0;-1.0226,-3.7139,0;3.6779,-1.4168,0;2.3234,-1.0101,0;2.7973,-1.8906,0;-.5,-2.5981,0;2.5131,-7.9052,0;.0541,-5.3393,0;5.0725,-2.4459,0;1,-1.7321,0;3.4888,-6.4741,0;.5,0,0;4.1979,-5.2621,0;3.5788,-5.5159,0;4.6187,-3.8331,0;4.6687,-4.5004,0;.425,-3.4678,0;.8821,-3.0437,0;3.1266,-4.0738,0;1.0167,-5.8379,0;2.2415,-2.9075,0;1.8602,-5.9537,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;3.9587,-8.4477,0;4.522,-7.6215,0;4.6535,-8.3163,0;1.6624,-4.9082,0;1.3797,-4.2601,0;2.0278,-3.9773,0;-1.2396,-4.1644,0;-.8057,-3.2634,0;-1.4731,-3.497,0;3.9148,-1.8571,0;3.4409,-.9765,0;4.1182,-1.1798,0;2.7637,-.7731,0;1.8831,-1.247,0;2.0865,-.5698,0;2.357,-2.1276,0;5.5229,-2.6628,0;
Duplicates	ChEBI181205
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181205.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181205.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181205.sdf