CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185893 (100476)

Formula C₂₅H₃₅ClO₈

MW 499

InChIKey OUCCQDGSWWWATF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 69

Rotat_Bonds 18

Unbranched_Chain 8

Chiral_Centers 4

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.9385

PSA 116.2

MR 128.804

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.01929

PM7_Total_Energy_ev -6172.75735

PM7_Electronic_Energy_ev -58136.35728

PM7_Dipole_Debye 6.8354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.756

PM7_LUMO_Energy_ev -0.866

PM7_COSMO_Area_square_ang 498.84

PM7_COSMO_Volue_cubic_ang 625.81

PM7_Electron_Affinity_ev 0.866

PM7_Ionization_Energy_ev 9.756

PM7_Energy_Gap_ev 8.89

PM7_Global_Hardness_ev 4.445

PM7_Global_Softness_ev 0.2249718785151856

PM7_Chemical_Potential_ev -5.311

PM7_Electronigativity_ev 5.311

PM7_Back_Donation_Energy_ev -1.11125

PM7_Electrophilicity_ev 3.1728595050618673

OPENEYE_Name methyl (5~{S},6~{S})-5,6-diacetoxy-7-[(1~{R},2~{S})-4-chloro-2-hydroxy-2-[(2~{Z},5~{Z})-octa-2,5-dienyl]-5-oxo-cyclopent-3-en-1-yl]heptanoate

SMILES C1=C(C(=O)C(C1(CC=CCC=CCC)O)CC(C(CCCC(=O)OC)OC(=O)C)OC(=O)C)Cl

Canonical_SMILES CC/C=CC/C=CC[C@@]1(O)C=C(C(=O)[C@@H]1C[C@@H]([C@@H](OC(=O)C)CCCC(=O)OC)OC(=O)C)Cl

InChI 1/C25H35ClO8/c1-5-6-7-8-9-10-14-25(31)16-20(26)24(30)19(25)15-22(34-18(3)28)21(33-17(2)27)12-11-13-23(29)32-4/h6-7,9-10,16,19,21-22,31H,5,8,11-15H2,1-4H3

InChI_3D 1S/C25H35ClO8/c1-5-6-7-8-9-10-14-25(31)16-20(26)24(30)19(25)15-22(34-18(3)28)21(33-17(2)27)12-11-13-23(29)32-4/h6-7,9-10,16,19,21-22,31H,5,8,11-15H2,1-4H3/b7-6-,10-9-/t19-,21-,22-,25+/m0/s1

AuxInfo 1/0/N:15,14,13,16,19,7,5,17,4,6,22,23,20,18,21,1,9,8,11,2,25,24,10,3,12,34,28,27,29,26,30,31,33,32/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;w4;w5;;;;s3;s1s11;s8;s9;;;s4s5;s6s12;s7s15;s10;s11;s20;s22;s21;s23s24;d3;d8;d9;d10;s12;s10s16;s8s24;s9s25;s2;s1;s4;s5;s6;s7;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s30;/rC:-.3065,.9519,0;;1.0014,0,0;-2.3215,3.3722,0;-3.663,4.8556,0;-1.3438,3.5823,0;-4.6407,4.6456,0;5.5464,.0074,0;4.431,-2.4866,0;1.7823,-4.7351,0;1.3131,.9519,0;.5007,1.5426,0;6.4592,-.4008,0;5.3439,-2.8948,0;-5.9822,6.129,0;3.3634,-5.4422,0;-2.9923,4.1139,0;-.6731,2.8406,0;-5.3114,5.3873,0;2.1905,-3.8223,0;2.9106,.2375,0;2.5988,-2.9094,0;3.007,-1.9965,0;3.8235,-.1708,0;3.4153,-1.0836,0;1.5883,-.8097,0;5.4435,1.0021,0;3.621,-3.073,0;.7876,-4.838,0;1.6705,2.8442,0;2.3687,-5.5451,0;4.7364,-.579,0;4.3281,-1.4919,0;-.5889,-.8082,0;-.7821,1.1062,0;-2.475,2.8964,0;-3.5095,5.3315,0;-1.1903,4.0581,0;-4.7942,4.1697,0;1.5635,1.3847,0;6.2551,-.8572,0;6.9157,-.6049,0;6.6634,.0556,0;5.1398,-3.3512,0;5.548,-2.4384,0;5.8003,-3.0989,0;-5.6113,6.4644,0;-6.353,5.7936,0;-6.3175,6.4999,0;3.4149,-5.9396,0;3.312,-4.9449,0;3.8608,-5.3908,0;-2.6214,4.4493,0;-3.3631,3.7786,0;-.3022,3.1759,0;-1.0439,2.5052,0;-4.9406,5.7227,0;-5.6823,5.0519,0;1.7341,-3.6181,0;2.647,-4.0264,0;2.7065,-.219,0;3.1148,.6939,0;3.0552,-3.1135,0;2.1423,-2.7053,0;3.4635,-2.2006,0;2.5506,-1.7924,0;4.0276,.2857,0;2.9588,-.8795,0;1.5156,3.3195,0;

Duplicates ChEBI185893

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185893.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185893.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185893.sdf

Formula	C₂₅H₃₅ClO₈
MW	499
InChIKey	OUCCQDGSWWWATF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	69
Rotat_Bonds	18
Unbranched_Chain	8
Chiral_Centers	4
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.9385
PSA	116.2
MR	128.804
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.01929
PM7_Total_Energy_ev	-6172.75735
PM7_Electronic_Energy_ev	-58136.35728
PM7_Dipole_Debye	6.8354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.756
PM7_LUMO_Energy_ev	-0.866
PM7_COSMO_Area_square_ang	498.84
PM7_COSMO_Volue_cubic_ang	625.81
PM7_Electron_Affinity_ev	0.866
PM7_Ionization_Energy_ev	9.756
PM7_Energy_Gap_ev	8.89
PM7_Global_Hardness_ev	4.445
PM7_Global_Softness_ev	0.2249718785151856
PM7_Chemical_Potential_ev	-5.311
PM7_Electronigativity_ev	5.311
PM7_Back_Donation_Energy_ev	-1.11125
PM7_Electrophilicity_ev	3.1728595050618673
OPENEYE_Name	methyl (5~{S},6~{S})-5,6-diacetoxy-7-[(1~{R},2~{S})-4-chloro-2-hydroxy-2-[(2~{Z},5~{Z})-octa-2,5-dienyl]-5-oxo-cyclopent-3-en-1-yl]heptanoate
SMILES	C1=C(C(=O)C(C1(CC=CCC=CCC)O)CC(C(CCCC(=O)OC)OC(=O)C)OC(=O)C)Cl
Canonical_SMILES	CC/C=CC/C=CC[C@@]1(O)C=C(C(=O)[C@@H]1C[C@@H]([C@@H](OC(=O)C)CCCC(=O)OC)OC(=O)C)Cl
InChI	1/C25H35ClO8/c1-5-6-7-8-9-10-14-25(31)16-20(26)24(30)19(25)15-22(34-18(3)28)21(33-17(2)27)12-11-13-23(29)32-4/h6-7,9-10,16,19,21-22,31H,5,8,11-15H2,1-4H3
InChI_3D	1S/C25H35ClO8/c1-5-6-7-8-9-10-14-25(31)16-20(26)24(30)19(25)15-22(34-18(3)28)21(33-17(2)27)12-11-13-23(29)32-4/h6-7,9-10,16,19,21-22,31H,5,8,11-15H2,1-4H3/b7-6-,10-9-/t19-,21-,22-,25+/m0/s1
AuxInfo	1/0/N:15,14,13,16,19,7,5,17,4,6,22,23,20,18,21,1,9,8,11,2,25,24,10,3,12,34,28,27,29,26,30,31,33,32/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;w4;w5;;;;s3;s1s11;s8;s9;;;s4s5;s6s12;s7s15;s10;s11;s20;s22;s21;s23s24;d3;d8;d9;d10;s12;s10s16;s8s24;s9s25;s2;s1;s4;s5;s6;s7;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s30;/rC:-.3065,.9519,0;;1.0014,0,0;-2.3215,3.3722,0;-3.663,4.8556,0;-1.3438,3.5823,0;-4.6407,4.6456,0;5.5464,.0074,0;4.431,-2.4866,0;1.7823,-4.7351,0;1.3131,.9519,0;.5007,1.5426,0;6.4592,-.4008,0;5.3439,-2.8948,0;-5.9822,6.129,0;3.3634,-5.4422,0;-2.9923,4.1139,0;-.6731,2.8406,0;-5.3114,5.3873,0;2.1905,-3.8223,0;2.9106,.2375,0;2.5988,-2.9094,0;3.007,-1.9965,0;3.8235,-.1708,0;3.4153,-1.0836,0;1.5883,-.8097,0;5.4435,1.0021,0;3.621,-3.073,0;.7876,-4.838,0;1.6705,2.8442,0;2.3687,-5.5451,0;4.7364,-.579,0;4.3281,-1.4919,0;-.5889,-.8082,0;-.7821,1.1062,0;-2.475,2.8964,0;-3.5095,5.3315,0;-1.1903,4.0581,0;-4.7942,4.1697,0;1.5635,1.3847,0;6.2551,-.8572,0;6.9157,-.6049,0;6.6634,.0556,0;5.1398,-3.3512,0;5.548,-2.4384,0;5.8003,-3.0989,0;-5.6113,6.4644,0;-6.353,5.7936,0;-6.3175,6.4999,0;3.4149,-5.9396,0;3.312,-4.9449,0;3.8608,-5.3908,0;-2.6214,4.4493,0;-3.3631,3.7786,0;-.3022,3.1759,0;-1.0439,2.5052,0;-4.9406,5.7227,0;-5.6823,5.0519,0;1.7341,-3.6181,0;2.647,-4.0264,0;2.7065,-.219,0;3.1148,.6939,0;3.0552,-3.1135,0;2.1423,-2.7053,0;3.4635,-2.2006,0;2.5506,-1.7924,0;4.0276,.2857,0;2.9588,-.8795,0;1.5156,3.3195,0;
Duplicates	ChEBI185893
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185893.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185893.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185893.sdf