CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31731 (9725)

Formula C₂₅H₄₄O₅

MW 424.62

InChIKey XXUPXHKCPIKWLR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 74

Rotat_Bonds 19

Unbranched_Chain 7

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 5.1223

PSA 83.83

MR 123.51

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.59762

PM7_Total_Energy_ev -5143.38989

PM7_Electronic_Energy_ev -48974.26415

PM7_Dipole_Debye 3.19548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.648

PM7_LUMO_Energy_ev 1.038

PM7_COSMO_Area_square_ang 477.62

PM7_COSMO_Volue_cubic_ang 590.05

PM7_Electron_Affinity_ev -1.038

PM7_Ionization_Energy_ev 9.648

PM7_Energy_Gap_ev 10.686

PM7_Global_Hardness_ev 5.343

PM7_Global_Softness_ev 0.18716077110237694

PM7_Chemical_Potential_ev -4.305

PM7_Electronigativity_ev 4.305

PM7_Back_Donation_Energy_ev -1.33575

PM7_Electrophilicity_ev 1.7343276249298147

OPENEYE_Name isopropyl (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate

SMILES C(=CCCCC(=O)OC(C)C)CC1C(C(CC1O)O)CCC(=O)CCCCCCC

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

InChI 1/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3

InChI_3D 1S/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3/b11-8-/t21-,22-,23+,24-/m1/s1

AuxInfo 1/0/N:10,11,12,19,22,24,23,2,14,21,1,20,16,13,17,15,18,5,25,3,6,7,8,9,4,26,28,29,27,30/E:(2,3)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s6;s5s6;s5s7;;;;s1s6;s2;s3;s3;s4;s7s15;s10;s14s17;s16;s19;s21;s22s23;s11s12;d3;d4;s8;s9;s4s25;s1;s2;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;/rC:1.9557,-.4188,0;2.2632,-1.3703,0;-.6127,-3.7298,0;6.1745,-2.2079,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;5.7796,-6.5826,0;7.6693,-2.391,0;7.2505,-4.3467,0;.9778,-.2094,0;3.2411,-1.5797,0;-.7164,-2.7352,0;.3005,-4.1373,0;5.1967,-1.9985,0;-.82,-1.7406,0;4.8664,-6.1751,0;4.2189,-1.7891,0;1.2137,-4.5449,0;3.9532,-5.7675,0;2.1268,-4.9524,0;3.04,-5.36,0;7.4599,-3.3689,0;-1.4223,-4.3169,0;6.8448,-1.4658,0;1.1882,2.4666,0;-2.9071,.2411,0;6.4821,-3.1595,0;2.2908,-.0477,0;1.9281,-1.7414,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;5.9834,-6.126,0;5.5758,-7.0392,0;6.2362,-6.7864,0;8.1583,-2.4957,0;7.1804,-2.2863,0;7.774,-1.9021,0;6.7616,-4.242,0;7.7395,-4.4514,0;7.1458,-4.8356,0;.8731,-.6983,0;1.0825,.2795,0;3.3458,-1.0908,0;3.1364,-2.0687,0;-1.2137,-2.787,0;-.2191,-2.6834,0;.5042,-3.6808,0;.0967,-4.5939,0;5.092,-2.4875,0;5.3014,-1.5096,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;4.6626,-6.6317,0;5.0702,-5.7185,0;4.3236,-1.3002,0;4.1142,-2.2781,0;1.4174,-4.0883,0;1.0099,-5.0015,0;3.7494,-6.2241,0;4.157,-5.3109,0;2.3306,-4.4958,0;1.9231,-5.409,0;2.8362,-5.8166,0;3.2438,-4.9034,0;7.9489,-3.4736,0;1.6882,2.4661,0;-3.3114,.5353,0;

Duplicates ChEBI31731

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31731.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31731.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31731.sdf

Formula	C₂₅H₄₄O₅
MW	424.62
InChIKey	XXUPXHKCPIKWLR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	74
Rotat_Bonds	19
Unbranched_Chain	7
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	5.1223
PSA	83.83
MR	123.51
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.59762
PM7_Total_Energy_ev	-5143.38989
PM7_Electronic_Energy_ev	-48974.26415
PM7_Dipole_Debye	3.19548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.648
PM7_LUMO_Energy_ev	1.038
PM7_COSMO_Area_square_ang	477.62
PM7_COSMO_Volue_cubic_ang	590.05
PM7_Electron_Affinity_ev	-1.038
PM7_Ionization_Energy_ev	9.648
PM7_Energy_Gap_ev	10.686
PM7_Global_Hardness_ev	5.343
PM7_Global_Softness_ev	0.18716077110237694
PM7_Chemical_Potential_ev	-4.305
PM7_Electronigativity_ev	4.305
PM7_Back_Donation_Energy_ev	-1.33575
PM7_Electrophilicity_ev	1.7343276249298147
OPENEYE_Name	isopropyl (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
SMILES	C(=CCCCC(=O)OC(C)C)CC1C(C(CC1O)O)CCC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)OC(C)C)O
InChI	1/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3
InChI_3D	1S/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3/b11-8-/t21-,22-,23+,24-/m1/s1
AuxInfo	1/0/N:10,11,12,19,22,24,23,2,14,21,1,20,16,13,17,15,18,5,25,3,6,7,8,9,4,26,28,29,27,30/E:(2,3)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s6;s5s6;s5s7;;;;s1s6;s2;s3;s3;s4;s7s15;s10;s14s17;s16;s19;s21;s22s23;s11s12;d3;d4;s8;s9;s4s25;s1;s2;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;/rC:1.9557,-.4188,0;2.2632,-1.3703,0;-.6127,-3.7298,0;6.1745,-2.2079,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;5.7796,-6.5826,0;7.6693,-2.391,0;7.2505,-4.3467,0;.9778,-.2094,0;3.2411,-1.5797,0;-.7164,-2.7352,0;.3005,-4.1373,0;5.1967,-1.9985,0;-.82,-1.7406,0;4.8664,-6.1751,0;4.2189,-1.7891,0;1.2137,-4.5449,0;3.9532,-5.7675,0;2.1268,-4.9524,0;3.04,-5.36,0;7.4599,-3.3689,0;-1.4223,-4.3169,0;6.8448,-1.4658,0;1.1882,2.4666,0;-2.9071,.2411,0;6.4821,-3.1595,0;2.2908,-.0477,0;1.9281,-1.7414,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;5.9834,-6.126,0;5.5758,-7.0392,0;6.2362,-6.7864,0;8.1583,-2.4957,0;7.1804,-2.2863,0;7.774,-1.9021,0;6.7616,-4.242,0;7.7395,-4.4514,0;7.1458,-4.8356,0;.8731,-.6983,0;1.0825,.2795,0;3.3458,-1.0908,0;3.1364,-2.0687,0;-1.2137,-2.787,0;-.2191,-2.6834,0;.5042,-3.6808,0;.0967,-4.5939,0;5.092,-2.4875,0;5.3014,-1.5096,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;4.6626,-6.6317,0;5.0702,-5.7185,0;4.3236,-1.3002,0;4.1142,-2.2781,0;1.4174,-4.0883,0;1.0099,-5.0015,0;3.7494,-6.2241,0;4.157,-5.3109,0;2.3306,-4.4958,0;1.9231,-5.409,0;2.8362,-5.8166,0;3.2438,-4.9034,0;7.9489,-3.4736,0;1.6882,2.4661,0;-3.3114,.5353,0;
Duplicates	ChEBI31731
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31731.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31731.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31731.sdf