CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189247_s0 (103498)

Formula C₂₅H₄₀O₁₀

MW 500.58

InChIKey ASYXZUZBXQYYQY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 35

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 20

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.41

logP 3.2745

PSA 131.5

MR 126.6

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -497.50504

PM7_Total_Energy_ev -6566.7204

PM7_Electronic_Energy_ev -60083.50431

PM7_Dipole_Debye 2.55509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.774

PM7_LUMO_Energy_ev 0.863

PM7_COSMO_Area_square_ang 553

PM7_COSMO_Volue_cubic_ang 641.8

PM7_Electron_Affinity_ev -0.863

PM7_Ionization_Energy_ev 10.774

PM7_Energy_Gap_ev 11.637

PM7_Global_Hardness_ev 5.8185

PM7_Global_Softness_ev 0.17186560109993984

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -1.454625

PM7_Electrophilicity_ev 2.1102500859328006

OPENEYE_Name methyl 3-[(1~{S},2~{R},3~{R},5~{R})-3,5-diacetoxy-2-[(3~{S})-3,8-diacetoxyoctyl]cyclopentyl]propanoate

SMILES C(=O)(C)OC1CC(C(C1CCC(=O)OC)CCC(CCCCCOC(=O)C)OC(=O)C)OC(=O)C

Canonical_SMILES COC(=O)CC[C@@H]1[C@H](OC(=O)C)C[C@H]([C@@H]1CC[C@@H](OC(=O)C)CCCCCOC(=O)C)OC(=O)C

InChI 1/C25H40O10/c1-16(26)32-14-8-6-7-9-20(33-17(2)27)10-11-21-22(12-13-25(30)31-5)24(35-19(4)29)15-23(21)34-18(3)28/h20-24H,6-15H2,1-5H3

InChI_3D 1S/C25H40O10/c1-16(26)32-14-8-6-7-9-20(33-17(2)27)10-11-21-22(12-13-25(30)31-5)24(35-19(4)29)15-23(21)34-18(3)28/h20-24H,6-15H2,1-5H3/t20-,21+,22-,23+,24+/m0/s1

AuxInfo 1/0/N:13,14,12,11,15,20,21,22,23,19,18,17,16,24,6,3,4,2,1,25,8,7,10,9,5,28,29,27,26,30,33,34,35,32,31/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s6s8;s1;s2;s3;s4;;s5;s7s16;s8;s18;;s20;s20;s21;s22;s19s23;d1;d2;d3;d4;d5;s1s9;s2s10;s5s15;s3s24;s4s25;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:.3134,2.6839,0;-3.0303,1.134,0;-.8004,-10.2846,0;-2.1944,-3.0239,0;3.6669,-.7853,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;.8143,3.5495,0;-3.9441,.7279,0;-.6967,-11.2792,0;-3.189,-3.1276,0;3.3042,-2.4789,0;2.689,-.5759,0;1.7112,-.3665,0;-.82,-1.7406,0;-.7164,-2.7352,0;-.3018,-6.7136,0;-.4054,-5.719,0;-.1981,-7.7083,0;-.5091,-4.7244,0;-.0945,-8.7029,0;-.6127,-3.7298,0;-.6866,2.685,0;-2.9252,2.1285,0;-1.7135,-9.877,0;-1.7869,-2.1107,0;4.3371,-.0431,0;.8126,1.8174,0;-2.2217,.5457,0;3.9744,-1.7368,0;.0092,-9.6975,0;-1.6073,-3.8335,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;1.2471,3.299,0;.3816,3.7999,0;1.0648,3.9822,0;-4.1472,1.1848,0;-3.7411,.271,0;-4.401,.5248,0;-1.194,-11.331,0;-.1994,-11.2273,0;-.6449,-11.7765,0;-3.2408,-2.6303,0;-3.1372,-3.6249,0;-3.6863,-3.1794,0;3.6752,-2.814,0;2.9331,-2.1438,0;2.969,-2.85,0;2.7937,-.0869,0;2.5843,-1.0648,0;1.8159,.1225,0;1.6065,-.8554,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-1.2137,-2.787,0;-.2191,-2.6834,0;-.7991,-6.7655,0;.1955,-6.6618,0;.0919,-5.6672,0;-.9027,-5.7709,0;-.6954,-7.7601,0;.2992,-7.6564,0;-.0118,-4.6726,0;-1.0064,-4.7762,0;-.5918,-8.7547,0;.4028,-8.651,0;-.1154,-3.678,0;

Duplicates ChEBI189247_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189247_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189247_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189247_s0.sdf

Formula	C₂₅H₄₀O₁₀
MW	500.58
InChIKey	ASYXZUZBXQYYQY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	35
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	20
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.41
logP	3.2745
PSA	131.5
MR	126.6
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-497.50504
PM7_Total_Energy_ev	-6566.7204
PM7_Electronic_Energy_ev	-60083.50431
PM7_Dipole_Debye	2.55509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.774
PM7_LUMO_Energy_ev	0.863
PM7_COSMO_Area_square_ang	553
PM7_COSMO_Volue_cubic_ang	641.8
PM7_Electron_Affinity_ev	-0.863
PM7_Ionization_Energy_ev	10.774
PM7_Energy_Gap_ev	11.637
PM7_Global_Hardness_ev	5.8185
PM7_Global_Softness_ev	0.17186560109993984
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-1.454625
PM7_Electrophilicity_ev	2.1102500859328006
OPENEYE_Name	methyl 3-[(1~{S},2~{R},3~{R},5~{R})-3,5-diacetoxy-2-[(3~{S})-3,8-diacetoxyoctyl]cyclopentyl]propanoate
SMILES	C(=O)(C)OC1CC(C(C1CCC(=O)OC)CCC(CCCCCOC(=O)C)OC(=O)C)OC(=O)C
Canonical_SMILES	COC(=O)CC[C@@H]1[C@H](OC(=O)C)C[C@H]([C@@H]1CC[C@@H](OC(=O)C)CCCCCOC(=O)C)OC(=O)C
InChI	1/C25H40O10/c1-16(26)32-14-8-6-7-9-20(33-17(2)27)10-11-21-22(12-13-25(30)31-5)24(35-19(4)29)15-23(21)34-18(3)28/h20-24H,6-15H2,1-5H3
InChI_3D	1S/C25H40O10/c1-16(26)32-14-8-6-7-9-20(33-17(2)27)10-11-21-22(12-13-25(30)31-5)24(35-19(4)29)15-23(21)34-18(3)28/h20-24H,6-15H2,1-5H3/t20-,21+,22-,23+,24+/m0/s1
AuxInfo	1/0/N:13,14,12,11,15,20,21,22,23,19,18,17,16,24,6,3,4,2,1,25,8,7,10,9,5,28,29,27,26,30,33,34,35,32,31/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s6s8;s1;s2;s3;s4;;s5;s7s16;s8;s18;;s20;s20;s21;s22;s19s23;d1;d2;d3;d4;d5;s1s9;s2s10;s5s15;s3s24;s4s25;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:.3134,2.6839,0;-3.0303,1.134,0;-.8004,-10.2846,0;-2.1944,-3.0239,0;3.6669,-.7853,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;.8143,3.5495,0;-3.9441,.7279,0;-.6967,-11.2792,0;-3.189,-3.1276,0;3.3042,-2.4789,0;2.689,-.5759,0;1.7112,-.3665,0;-.82,-1.7406,0;-.7164,-2.7352,0;-.3018,-6.7136,0;-.4054,-5.719,0;-.1981,-7.7083,0;-.5091,-4.7244,0;-.0945,-8.7029,0;-.6127,-3.7298,0;-.6866,2.685,0;-2.9252,2.1285,0;-1.7135,-9.877,0;-1.7869,-2.1107,0;4.3371,-.0431,0;.8126,1.8174,0;-2.2217,.5457,0;3.9744,-1.7368,0;.0092,-9.6975,0;-1.6073,-3.8335,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;1.2471,3.299,0;.3816,3.7999,0;1.0648,3.9822,0;-4.1472,1.1848,0;-3.7411,.271,0;-4.401,.5248,0;-1.194,-11.331,0;-.1994,-11.2273,0;-.6449,-11.7765,0;-3.2408,-2.6303,0;-3.1372,-3.6249,0;-3.6863,-3.1794,0;3.6752,-2.814,0;2.9331,-2.1438,0;2.969,-2.85,0;2.7937,-.0869,0;2.5843,-1.0648,0;1.8159,.1225,0;1.6065,-.8554,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-1.2137,-2.787,0;-.2191,-2.6834,0;-.7991,-6.7655,0;.1955,-6.6618,0;.0919,-5.6672,0;-.9027,-5.7709,0;-.6954,-7.7601,0;.2992,-7.6564,0;-.0118,-4.6726,0;-1.0064,-4.7762,0;-.5918,-8.7547,0;.4028,-8.651,0;-.1154,-3.678,0;
Duplicates	ChEBI189247_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189247_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189247_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189247_s0.sdf