CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34642 (11135)

Formula C₂₅H₃₄O₇

MW 446.54

InChIKey QXSYLWTUKSQQCP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.3213

PSA 95.97

MR 122.372

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.67099

PM7_Total_Energy_ev -5596.44819

PM7_Electronic_Energy_ev -51934.42763

PM7_Dipole_Debye 5.89327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.712

PM7_LUMO_Energy_ev -0.939

PM7_COSMO_Area_square_ang 450.06

PM7_COSMO_Volue_cubic_ang 585.23

PM7_Electron_Affinity_ev 0.939

PM7_Ionization_Energy_ev 9.712

PM7_Energy_Gap_ev 8.773

PM7_Global_Hardness_ev 4.3865

PM7_Global_Softness_ev 0.22797218739313804

PM7_Chemical_Potential_ev -5.3255

PM7_Electronigativity_ev 5.3255

PM7_Back_Donation_Energy_ev -1.096625

PM7_Electrophilicity_ev 3.2327539325202324

OPENEYE_Name methyl (~{Z},4~{R},7~{E})-4-acetoxy-7-[(2~{S})-2-acetoxy-2-[(~{Z})-oct-2-enyl]-5-oxo-cyclopent-3-en-1-ylidene]hept-5-enoate

SMILES C1=CC(C(=CC=CC(CCC(=O)OC)OC(=O)C)C1=O)(CC=CCCCCC)OC(=O)C

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

InChI 1/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3

InChI_3D 1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13-/t21-,25-/m0/s1

AuxInfo 1/0/N:16,15,14,17,21,24,22,19,9,8,6,7,5,23,20,1,18,2,11,10,25,4,3,12,13,28,27,26,29,31,32,30/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;w4;s5;w6;;w8;;;;s2s4;s10;s11;;;s8s13;s9;s12;s16;s19;s20;s21s22;s7s23;d3;d10;d11;d12;s10s13;s12s17;s11s25;s1;s2;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:;1.0014,0,0;-.3065,.9519,0;.5007,1.5426,0;.4992,2.5426,0;-.3676,3.0413,0;-.3691,4.0413,0;2.3148,2.6829,0;1.8157,3.5495,0;3.7206,.8239,0;.2627,5.4083,0;-3.8363,6.036,0;1.3131,.9519,0;4.6335,.4157,0;.7614,6.2751,0;4.3201,7.8771,0;-5.5683,6.0333,0;1.814,1.8174,0;2.3166,4.415,0;-2.9695,5.5373,0;3.8192,7.0116,0;2.8175,5.2805,0;-2.1027,5.0386,0;3.3183,6.146,0;-1.2359,4.5399,0;-1.2577,1.2606,0;3.6177,1.8186,0;.7641,4.543,0;-3.8378,7.036,0;2.9106,.2375,0;-4.7016,5.5347,0;-.7373,5.4067,0;-.2944,-.4041,0;1.2948,-.4048,0;.9318,2.7933,0;-.8002,2.7906,0;.0635,4.2919,0;2.8148,2.6824,0;1.3157,3.55,0;4.8376,.8721,0;4.4294,-.0407,0;5.0899,.2116,0;.328,6.5244,0;1.0108,6.7084,0;1.1948,6.0257,0;4.7528,7.6266,0;3.8873,8.1275,0;4.5705,8.3098,0;-5.8177,5.5999,0;-5.319,6.4667,0;-6.0017,6.2827,0;1.3812,2.0679,0;2.2467,1.567,0;2.7494,4.1646,0;1.8838,4.6654,0;-3.2188,5.1039,0;-2.7202,5.9707,0;3.3864,7.262,0;4.252,6.7611,0;3.2502,5.0301,0;2.3847,5.5309,0;-2.3521,4.6052,0;-1.8534,5.472,0;2.8856,6.3965,0;3.7511,5.8956,0;-1.4853,4.1066,0;

Duplicates ChEBI34642;ChEBI34643;ChEBI34644;ChEBI34645

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34642.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34642.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34642.sdf

Formula	C₂₅H₃₄O₇
MW	446.54
InChIKey	QXSYLWTUKSQQCP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.3213
PSA	95.97
MR	122.372
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.67099
PM7_Total_Energy_ev	-5596.44819
PM7_Electronic_Energy_ev	-51934.42763
PM7_Dipole_Debye	5.89327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.712
PM7_LUMO_Energy_ev	-0.939
PM7_COSMO_Area_square_ang	450.06
PM7_COSMO_Volue_cubic_ang	585.23
PM7_Electron_Affinity_ev	0.939
PM7_Ionization_Energy_ev	9.712
PM7_Energy_Gap_ev	8.773
PM7_Global_Hardness_ev	4.3865
PM7_Global_Softness_ev	0.22797218739313804
PM7_Chemical_Potential_ev	-5.3255
PM7_Electronigativity_ev	5.3255
PM7_Back_Donation_Energy_ev	-1.096625
PM7_Electrophilicity_ev	3.2327539325202324
OPENEYE_Name	methyl (~{Z},4~{R},7~{E})-4-acetoxy-7-[(2~{S})-2-acetoxy-2-[(~{Z})-oct-2-enyl]-5-oxo-cyclopent-3-en-1-ylidene]hept-5-enoate
SMILES	C1=CC(C(=CC=CC(CCC(=O)OC)OC(=O)C)C1=O)(CC=CCCCCC)OC(=O)C
Canonical_SMILES	CCCCC/C=CC[C@@]1(C=CC(=O)/C/1=C/C=C[C@H](OC(=O)C)CCC(=O)OC)OC(=O)C
InChI	1/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3
InChI_3D	1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13-/t21-,25-/m0/s1
AuxInfo	1/0/N:16,15,14,17,21,24,22,19,9,8,6,7,5,23,20,1,18,2,11,10,25,4,3,12,13,28,27,26,29,31,32,30/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;w4;s5;w6;;w8;;;;s2s4;s10;s11;;;s8s13;s9;s12;s16;s19;s20;s21s22;s7s23;d3;d10;d11;d12;s10s13;s12s17;s11s25;s1;s2;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:;1.0014,0,0;-.3065,.9519,0;.5007,1.5426,0;.4992,2.5426,0;-.3676,3.0413,0;-.3691,4.0413,0;2.3148,2.6829,0;1.8157,3.5495,0;3.7206,.8239,0;.2627,5.4083,0;-3.8363,6.036,0;1.3131,.9519,0;4.6335,.4157,0;.7614,6.2751,0;4.3201,7.8771,0;-5.5683,6.0333,0;1.814,1.8174,0;2.3166,4.415,0;-2.9695,5.5373,0;3.8192,7.0116,0;2.8175,5.2805,0;-2.1027,5.0386,0;3.3183,6.146,0;-1.2359,4.5399,0;-1.2577,1.2606,0;3.6177,1.8186,0;.7641,4.543,0;-3.8378,7.036,0;2.9106,.2375,0;-4.7016,5.5347,0;-.7373,5.4067,0;-.2944,-.4041,0;1.2948,-.4048,0;.9318,2.7933,0;-.8002,2.7906,0;.0635,4.2919,0;2.8148,2.6824,0;1.3157,3.55,0;4.8376,.8721,0;4.4294,-.0407,0;5.0899,.2116,0;.328,6.5244,0;1.0108,6.7084,0;1.1948,6.0257,0;4.7528,7.6266,0;3.8873,8.1275,0;4.5705,8.3098,0;-5.8177,5.5999,0;-5.319,6.4667,0;-6.0017,6.2827,0;1.3812,2.0679,0;2.2467,1.567,0;2.7494,4.1646,0;1.8838,4.6654,0;-3.2188,5.1039,0;-2.7202,5.9707,0;3.3864,7.262,0;4.252,6.7611,0;3.2502,5.0301,0;2.3847,5.5309,0;-2.3521,4.6052,0;-1.8534,5.472,0;2.8856,6.3965,0;3.7511,5.8956,0;-1.4853,4.1066,0;
Duplicates	ChEBI34642;ChEBI34643;ChEBI34644;ChEBI34645
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34642.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34642.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34642.sdf