CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186010 (100587)

Formula C₂₅H₃₇ClO₈

MW 501.02

InChIKey UQSBPTWIGBVTJJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 19

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 1

XLogP3 0

XLogP 3.92

logP 4.1625

PSA 116.2

MR 129.278

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -369.8686

PM7_Total_Energy_ev -6200.52606

PM7_Electronic_Energy_ev -59512.9738

PM7_Dipole_Debye 6.33992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.039

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 505.81

PM7_COSMO_Volue_cubic_ang 638.07

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 10.039

PM7_Energy_Gap_ev 9.186

PM7_Global_Hardness_ev 4.593

PM7_Global_Softness_ev 0.21772262138036141

PM7_Chemical_Potential_ev -5.446

PM7_Electronigativity_ev 5.446

PM7_Back_Donation_Energy_ev -1.14825

PM7_Electrophilicity_ev 3.228708469409972

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

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

Canonical_SMILES CCCCC/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/C25H37ClO8/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/h9-10,16,19,21-22,31H,5-8,11-15H2,1-4H3

InChI_3D 1S/C25H37ClO8/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/h9-10,16,19,21-22,31H,5-8,11-15H2,1-4H3/b10-9-/t19-,21-,22-,25+/m0/s1

AuxInfo 1/0/N:13,12,11,14,19,22,20,16,5,4,21,23,17,15,18,1,7,6,9,2,25,24,8,3,10,34,28,27,29,26,30,31,33,32/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;;;;s3;s1s9;s6;s7;;;s4s10;s5;s8;s9;s13;s16;s17;s19s20;s21;s18;s23s24;d3;d6;d7;d8;s10;s8s14;s6s24;s7s25;s2;s1;s4;s5;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;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;-1.3438,3.5823,0;-2.3215,3.3722,0;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;-5.6752,7.0807,0;3.3634,-5.4422,0;-.6731,2.8406,0;-2.9923,4.1139,0;2.1905,-3.8223,0;2.9106,.2375,0;-5.0045,6.339,0;-3.663,4.8556,0;2.5988,-2.9094,0;-4.3337,5.5973,0;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;-1.1903,4.0581,0;-2.475,2.8964,0;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;-5.3043,7.4161,0;-6.046,6.7454,0;-6.0106,7.4516,0;3.4149,-5.9396,0;3.312,-4.9449,0;3.8608,-5.3908,0;-.3022,3.1759,0;-1.0439,2.5052,0;-2.6214,4.4493,0;-3.3631,3.7786,0;1.7341,-3.6181,0;2.647,-4.0264,0;2.7065,-.219,0;3.1148,.6939,0;-5.3753,6.0037,0;-4.6336,6.6744,0;-3.2921,5.191,0;-4.0338,4.5203,0;3.0552,-3.1135,0;2.1423,-2.7053,0;-4.7046,5.262,0;-3.9629,5.9327,0;3.4635,-2.2006,0;2.5506,-1.7924,0;4.0276,.2857,0;2.9588,-.8795,0;1.5156,3.3195,0;

Duplicates ChEBI186010

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186010.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186010.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186010.sdf

Formula	C₂₅H₃₇ClO₈
MW	501.02
InChIKey	UQSBPTWIGBVTJJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	19
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	1
XLogP3	0
XLogP	3.92
logP	4.1625
PSA	116.2
MR	129.278
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-369.8686
PM7_Total_Energy_ev	-6200.52606
PM7_Electronic_Energy_ev	-59512.9738
PM7_Dipole_Debye	6.33992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.039
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	505.81
PM7_COSMO_Volue_cubic_ang	638.07
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	10.039
PM7_Energy_Gap_ev	9.186
PM7_Global_Hardness_ev	4.593
PM7_Global_Softness_ev	0.21772262138036141
PM7_Chemical_Potential_ev	-5.446
PM7_Electronigativity_ev	5.446
PM7_Back_Donation_Energy_ev	-1.14825
PM7_Electrophilicity_ev	3.228708469409972
OPENEYE_Name	methyl (5~{S},6~{S})-5,6-diacetoxy-7-[(1~{R},2~{S})-4-chloro-2-hydroxy-2-[(~{Z})-oct-2-enyl]-5-oxo-cyclopent-3-en-1-yl]heptanoate
SMILES	C1=C(C(=O)C(C1(CC=CCCCCC)O)CC(C(CCCC(=O)OC)OC(=O)C)OC(=O)C)Cl
Canonical_SMILES	CCCCC/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/C25H37ClO8/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/h9-10,16,19,21-22,31H,5-8,11-15H2,1-4H3
InChI_3D	1S/C25H37ClO8/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/h9-10,16,19,21-22,31H,5-8,11-15H2,1-4H3/b10-9-/t19-,21-,22-,25+/m0/s1
AuxInfo	1/0/N:13,12,11,14,19,22,20,16,5,4,21,23,17,15,18,1,7,6,9,2,25,24,8,3,10,34,28,27,29,26,30,31,33,32/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;;;;s3;s1s9;s6;s7;;;s4s10;s5;s8;s9;s13;s16;s17;s19s20;s21;s18;s23s24;d3;d6;d7;d8;s10;s8s14;s6s24;s7s25;s2;s1;s4;s5;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;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;-1.3438,3.5823,0;-2.3215,3.3722,0;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;-5.6752,7.0807,0;3.3634,-5.4422,0;-.6731,2.8406,0;-2.9923,4.1139,0;2.1905,-3.8223,0;2.9106,.2375,0;-5.0045,6.339,0;-3.663,4.8556,0;2.5988,-2.9094,0;-4.3337,5.5973,0;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;-1.1903,4.0581,0;-2.475,2.8964,0;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;-5.3043,7.4161,0;-6.046,6.7454,0;-6.0106,7.4516,0;3.4149,-5.9396,0;3.312,-4.9449,0;3.8608,-5.3908,0;-.3022,3.1759,0;-1.0439,2.5052,0;-2.6214,4.4493,0;-3.3631,3.7786,0;1.7341,-3.6181,0;2.647,-4.0264,0;2.7065,-.219,0;3.1148,.6939,0;-5.3753,6.0037,0;-4.6336,6.6744,0;-3.2921,5.191,0;-4.0338,4.5203,0;3.0552,-3.1135,0;2.1423,-2.7053,0;-4.7046,5.262,0;-3.9629,5.9327,0;3.4635,-2.2006,0;2.5506,-1.7924,0;4.0276,.2857,0;2.9588,-.8795,0;1.5156,3.3195,0;
Duplicates	ChEBI186010
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186010.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186010.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186010.sdf