CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185892 (100475)

Formula C₂₇H₃₇ClO₁₀

MW 557.04

InChIKey BSCHSQOJMPJDPL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 38

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 20

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 2.83

logP 3.4801

PSA 142.5

MR 139.703

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -425.4315

PM7_Total_Energy_ev -7036.07744

PM7_Electronic_Energy_ev -69578.02667

PM7_Dipole_Debye 7.39762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.978

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 548.37

PM7_COSMO_Volue_cubic_ang 671.94

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 9.978

PM7_Energy_Gap_ev 9.113

PM7_Global_Hardness_ev 4.5565

PM7_Global_Softness_ev 0.21946669592889279

PM7_Chemical_Potential_ev -5.4215

PM7_Electronigativity_ev 5.4215

PM7_Back_Donation_Energy_ev -1.139125

PM7_Electrophilicity_ev 3.225355234280698

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

Canonical_SMILES CC/C=CC/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/C27H37ClO10/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/h7-8,10-11,16,21,23,25-26,34H,6,9,12-15H2,1-5H3

InChI_3D 1S/C27H37ClO10/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/h7-8,10-11,16,21,23,25-26,34H,6,9,12-15H2,1-5H3/b8-7-,11-10-/t21-,23+,25+,26+,27+/m0/s1

AuxInfo 1/0/N:17,15,16,14,18,21,7,5,19,4,6,23,24,22,20,1,9,10,8,2,26,11,12,3,27,25,13,38,30,31,29,32,28,33,34,36,37,35/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;w4;w5;;;;;s3;s1s12;s8;s9;s10;;;s4s5;s6s13;s7s17;s11;s22;s23;s12;s24;s25s26;d3;d8;d9;d10;d11;s13;s11s18;s8s25;s9s26;s10s27;s2;s1;s4;s5;s6;s7;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;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;-2.3215,3.3722,0;-3.663,4.8556,0;-1.3438,3.5823,0;-4.6407,4.6456,0;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;-5.9822,6.129,0;3.6957,8.5272,0;-2.9923,4.1139,0;-.6731,2.8406,0;-5.3114,5.3873,0;4.694,6.7942,0;4.1931,5.9286,0;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;-2.475,2.8964,0;-3.5095,5.3315,0;-1.1903,4.0581,0;-4.7942,4.1697,0;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;-5.6113,6.4644,0;-6.353,5.7936,0;-6.3175,6.4999,0;3.6962,9.0272,0;3.6952,8.0272,0;3.1957,8.5277,0;-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;5.1267,6.5437,0;4.2612,7.0446,0;3.7604,6.1791,0;4.6259,5.6782,0;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 ChEBI185892

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185892.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185892.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185892.sdf

Formula	C₂₇H₃₇ClO₁₀
MW	557.04
InChIKey	BSCHSQOJMPJDPL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	38
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	20
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	2.83
logP	3.4801
PSA	142.5
MR	139.703
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-425.4315
PM7_Total_Energy_ev	-7036.07744
PM7_Electronic_Energy_ev	-69578.02667
PM7_Dipole_Debye	7.39762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.978
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	548.37
PM7_COSMO_Volue_cubic_ang	671.94
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	9.978
PM7_Energy_Gap_ev	9.113
PM7_Global_Hardness_ev	4.5565
PM7_Global_Softness_ev	0.21946669592889279
PM7_Chemical_Potential_ev	-5.4215
PM7_Electronigativity_ev	5.4215
PM7_Back_Donation_Energy_ev	-1.139125
PM7_Electrophilicity_ev	3.225355234280698
OPENEYE_Name	methyl (5~{S},6~{R},7~{R})-5,6,7-triacetoxy-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)C(C(C(CCCC(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)Cl
Canonical_SMILES	CC/C=CC/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/C27H37ClO10/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/h7-8,10-11,16,21,23,25-26,34H,6,9,12-15H2,1-5H3
InChI_3D	1S/C27H37ClO10/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/h7-8,10-11,16,21,23,25-26,34H,6,9,12-15H2,1-5H3/b8-7-,11-10-/t21-,23+,25+,26+,27+/m0/s1
AuxInfo	1/0/N:17,15,16,14,18,21,7,5,19,4,6,23,24,22,20,1,9,10,8,2,26,11,12,3,27,25,13,38,30,31,29,32,28,33,34,36,37,35/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;w4;w5;;;;;s3;s1s12;s8;s9;s10;;;s4s5;s6s13;s7s17;s11;s22;s23;s12;s24;s25s26;d3;d8;d9;d10;d11;s13;s11s18;s8s25;s9s26;s10s27;s2;s1;s4;s5;s6;s7;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;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;-2.3215,3.3722,0;-3.663,4.8556,0;-1.3438,3.5823,0;-4.6407,4.6456,0;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;-5.9822,6.129,0;3.6957,8.5272,0;-2.9923,4.1139,0;-.6731,2.8406,0;-5.3114,5.3873,0;4.694,6.7942,0;4.1931,5.9286,0;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;-2.475,2.8964,0;-3.5095,5.3315,0;-1.1903,4.0581,0;-4.7942,4.1697,0;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;-5.6113,6.4644,0;-6.353,5.7936,0;-6.3175,6.4999,0;3.6962,9.0272,0;3.6952,8.0272,0;3.1957,8.5277,0;-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;5.1267,6.5437,0;4.2612,7.0446,0;3.7604,6.1791,0;4.6259,5.6782,0;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	ChEBI185892
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185892.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185892.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185892.sdf