CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186276 (100820)

Formula C₂₇H₃₉ClO₁₀

MW 559.05

InChIKey JJPYFSVYYQRFTK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 38

Number_Rings 1

Number_Bonds 77

Rotat_Bonds 21

Unbranched_Chain 8

Chiral_Centers 5

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.49

logP 3.7041

PSA 142.5

MR 140.177

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -451.1939

PM7_Total_Energy_ev -7063.85313

PM7_Electronic_Energy_ev -70218.46117

PM7_Dipole_Debye 5.37036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.163

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 561.89

PM7_COSMO_Volue_cubic_ang 686.43

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 10.163

PM7_Energy_Gap_ev 9.277

PM7_Global_Hardness_ev 4.6385

PM7_Global_Softness_ev 0.21558693543171284

PM7_Chemical_Potential_ev -5.5245

PM7_Electronigativity_ev 5.5245

PM7_Back_Donation_Energy_ev -1.159625

PM7_Electrophilicity_ev 3.2898674409830764

OPENEYE_Name methyl (5~{S},6~{R},7~{R})-5,6,7-triacetoxy-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)C(C(C(CCCC(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)Cl

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

InChI 1/C27H39ClO10/c1-6-7-8-9-10-11-15-27(34)16-20(28)24(33)23(27)26(38-19(4)31)25(37-18(3)30)21(36-17(2)29)13-12-14-22(32)35-5/h10-11,16,21,23,25-26,34H,6-9,12-15H2,1-5H3

InChI_3D 1S/C27H39ClO10/c1-6-7-8-9-10-11-15-27(34)16-20(28)24(33)23(27)26(38-19(4)31)25(37-18(3)30)21(36-17(2)29)13-12-14-22(32)35-5/h10-11,16,21,23,25-26,34H,6-9,12-15H2,1-5H3/b11-10-/t21-,23+,25+,26+,27+/m0/s1

AuxInfo 1/0/N:15,13,14,12,16,20,23,21,18,5,4,22,24,19,17,1,7,8,6,2,26,9,10,3,27,25,11,38,30,31,29,32,28,33,34,36,37,35/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;;;;;s3;s1s10;s6;s7;s8;;;s4s11;s5;s9;s15;s18;s19;s20s21;s22;s10;s24;s25s26;d3;d6;d7;d8;d9;s11;s9s16;s6s25;s7s26;s8s27;s2;s1;s4;s5;s10;s12;s12;s12;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;s24;s25;s26;s27;s33;/rC:-.3065,.9519,0;;1.0014,0,0;-1.3438,3.5823,0;-2.3215,3.3722,0;3.9217,2.4648,0;2.3269,5.6985,0;3.555,1.8312,0;5.1949,7.6597,0;1.3131,.9519,0;.5007,1.5426,0;3.9227,3.4648,0;1.4613,6.1993,0;4.4205,1.3303,0;-5.6752,7.0807,0;3.6957,8.5272,0;-.6731,2.8406,0;-2.9923,4.1139,0;4.694,6.7942,0;-5.0045,6.339,0;-3.663,4.8556,0;4.1931,5.9286,0;-4.3337,5.5973,0;3.6922,5.0631,0;2.1896,2.4666,0;3.1914,4.1976,0;2.6905,3.3321,0;1.5883,-.8097,0;4.7872,1.9639,0;3.1934,6.1976,0;2.6885,1.3321,0;6.1949,7.6587,0;1.1692,2.2863,0;4.6957,8.5262,0;3.0551,1.9657,0;2.3259,4.6985,0;3.556,2.8312,0;-.5889,-.8082,0;-.7821,1.1062,0;-1.1903,4.0581,0;-2.475,2.8964,0;1.7695,.7478,0;4.4227,3.4643,0;3.4227,3.4653,0;3.9232,3.9648,0;1.7118,6.6321,0;1.2109,5.7666,0;1.0286,6.4498,0;4.671,1.7631,0;4.1701,.8976,0;4.8533,1.0799,0;-5.3043,7.4161,0;-6.046,6.7454,0;-6.0106,7.4516,0;3.6962,9.0272,0;3.6952,8.0272,0;3.1957,8.5277,0;-.3022,3.1759,0;-1.0439,2.5052,0;-2.6214,4.4493,0;-3.3631,3.7786,0;5.1267,6.5437,0;4.2612,7.0446,0;-5.3753,6.0037,0;-4.6336,6.6744,0;-3.2921,5.191,0;-4.0338,4.5203,0;3.7604,6.1791,0;4.6259,5.6782,0;-4.7046,5.262,0;-3.9629,5.9327,0;3.2595,5.3136,0;4.125,4.8127,0;1.7569,2.717,0;3.6241,3.9472,0;2.2577,3.5825,0;1.0142,2.7617,0;

Duplicates ChEBI186276

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186276.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186276.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186276.sdf

Formula	C₂₇H₃₉ClO₁₀
MW	559.05
InChIKey	JJPYFSVYYQRFTK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	38
Number_Rings	1
Number_Bonds	77
Rotat_Bonds	21
Unbranched_Chain	8
Chiral_Centers	5
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.49
logP	3.7041
PSA	142.5
MR	140.177
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-451.1939
PM7_Total_Energy_ev	-7063.85313
PM7_Electronic_Energy_ev	-70218.46117
PM7_Dipole_Debye	5.37036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.163
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	561.89
PM7_COSMO_Volue_cubic_ang	686.43
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	10.163
PM7_Energy_Gap_ev	9.277
PM7_Global_Hardness_ev	4.6385
PM7_Global_Softness_ev	0.21558693543171284
PM7_Chemical_Potential_ev	-5.5245
PM7_Electronigativity_ev	5.5245
PM7_Back_Donation_Energy_ev	-1.159625
PM7_Electrophilicity_ev	3.2898674409830764
OPENEYE_Name	methyl (5~{S},6~{R},7~{R})-5,6,7-triacetoxy-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)C(C(C(CCCC(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)Cl
Canonical_SMILES	CCCCC/C=CC[C@@]1(O)C=C(C(=O)[C@@H]1[C@H]([C@@H]([C@@H](OC(=O)C)CCCC(=O)OC)OC(=O)C)OC(=O)C)Cl
InChI	1/C27H39ClO10/c1-6-7-8-9-10-11-15-27(34)16-20(28)24(33)23(27)26(38-19(4)31)25(37-18(3)30)21(36-17(2)29)13-12-14-22(32)35-5/h10-11,16,21,23,25-26,34H,6-9,12-15H2,1-5H3
InChI_3D	1S/C27H39ClO10/c1-6-7-8-9-10-11-15-27(34)16-20(28)24(33)23(27)26(38-19(4)31)25(37-18(3)30)21(36-17(2)29)13-12-14-22(32)35-5/h10-11,16,21,23,25-26,34H,6-9,12-15H2,1-5H3/b11-10-/t21-,23+,25+,26+,27+/m0/s1
AuxInfo	1/0/N:15,13,14,12,16,20,23,21,18,5,4,22,24,19,17,1,7,8,6,2,26,9,10,3,27,25,11,38,30,31,29,32,28,33,34,36,37,35/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;;;;;s3;s1s10;s6;s7;s8;;;s4s11;s5;s9;s15;s18;s19;s20s21;s22;s10;s24;s25s26;d3;d6;d7;d8;d9;s11;s9s16;s6s25;s7s26;s8s27;s2;s1;s4;s5;s10;s12;s12;s12;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;s24;s25;s26;s27;s33;/rC:-.3065,.9519,0;;1.0014,0,0;-1.3438,3.5823,0;-2.3215,3.3722,0;3.9217,2.4648,0;2.3269,5.6985,0;3.555,1.8312,0;5.1949,7.6597,0;1.3131,.9519,0;.5007,1.5426,0;3.9227,3.4648,0;1.4613,6.1993,0;4.4205,1.3303,0;-5.6752,7.0807,0;3.6957,8.5272,0;-.6731,2.8406,0;-2.9923,4.1139,0;4.694,6.7942,0;-5.0045,6.339,0;-3.663,4.8556,0;4.1931,5.9286,0;-4.3337,5.5973,0;3.6922,5.0631,0;2.1896,2.4666,0;3.1914,4.1976,0;2.6905,3.3321,0;1.5883,-.8097,0;4.7872,1.9639,0;3.1934,6.1976,0;2.6885,1.3321,0;6.1949,7.6587,0;1.1692,2.2863,0;4.6957,8.5262,0;3.0551,1.9657,0;2.3259,4.6985,0;3.556,2.8312,0;-.5889,-.8082,0;-.7821,1.1062,0;-1.1903,4.0581,0;-2.475,2.8964,0;1.7695,.7478,0;4.4227,3.4643,0;3.4227,3.4653,0;3.9232,3.9648,0;1.7118,6.6321,0;1.2109,5.7666,0;1.0286,6.4498,0;4.671,1.7631,0;4.1701,.8976,0;4.8533,1.0799,0;-5.3043,7.4161,0;-6.046,6.7454,0;-6.0106,7.4516,0;3.6962,9.0272,0;3.6952,8.0272,0;3.1957,8.5277,0;-.3022,3.1759,0;-1.0439,2.5052,0;-2.6214,4.4493,0;-3.3631,3.7786,0;5.1267,6.5437,0;4.2612,7.0446,0;-5.3753,6.0037,0;-4.6336,6.6744,0;-3.2921,5.191,0;-4.0338,4.5203,0;3.7604,6.1791,0;4.6259,5.6782,0;-4.7046,5.262,0;-3.9629,5.9327,0;3.2595,5.3136,0;4.125,4.8127,0;1.7569,2.717,0;3.6241,3.9472,0;2.2577,3.5825,0;1.0142,2.7617,0;
Duplicates	ChEBI186276
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186276.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186276.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186276.sdf