CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194365 (107612)

Formula C₂₀H₃₁O₅

MW 351.46

InChIKey CUDSMMVJCRGFRR-HYXMVMPPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 15

Unbranched_Chain 11

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.8189

PSA 97.99

MR 99.9752

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.6481

PM7_Total_Energy_ev -4353.88169

PM7_Electronic_Energy_ev -38237.2782

PM7_Dipole_Debye 11.75409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.341

PM7_LUMO_Energy_ev 3.148

PM7_COSMO_Area_square_ang 345.7

PM7_COSMO_Volue_cubic_ang 469.39

PM7_Electron_Affinity_ev -3.148

PM7_Ionization_Energy_ev 5.341

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -1.0965

PM7_Electronigativity_ev 1.0965

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 0.14163178819648958

OPENEYE_Name (5~{Z},8~{Z},11~{Z})-12-[(1~{S},2~{R},3~{R},5~{R})-2,3-dihydroxy-5-[(1~{S})-1-hydroxypropyl]cyclopentyl]dodeca-5,8,11-trienoate

SMILES C(=CCC=CCC=CCCCC(=O)[O-])C1C(CC(C1O)O)C(CC)O

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

InChI 1/C20H32O5/c1-2-17(21)16-14-18(22)20(25)15(16)12-10-8-6-4-3-5-7-9-11-13-19(23)24/h4-7,10,12,15-18,20-22,25H,2-3,8-9,11,13-14H2,1H3,(H,23,24)/p-1/fC20H31O5/q-1

InChI_3D 1S/C20H32O5/c1-2-17(21)16-14-18(22)20(25)15(16)12-10-8-6-4-3-5-7-9-11-13-19(23)24/h4-7,10,12,15-18,20-22,25H,2-3,8-9,11,13-14H2,1H3,(H,23,24)/b6-4-,7-5-,12-10-/t15-,16+,17-,18+,20+/m0/s1

AuxInfo 1/1/N:13,18,15,4,5,3,6,14,16,2,19,1,17,8,9,10,20,11,7,12,25,23,21,22,24/E:(23,24)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;;s1;s8s9;s8;s9s11;;s2s3;s4s5;s6;s7;s13;s16s17;s10s18;s7;d7;s11;s12;s20;s1;s2;s3;s4;s5;s6;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;/rC:-1.6745,2.8406,0;-1.3675,3.7923,0;-2.709,5.2757,0;-2.402,6.2274,0;-3.7435,7.7108,0;-3.4365,8.6625,0;-6.1195,11.6293,0;;-.5007,1.5426,0;.3117,.9519,0;-1.0014,0,0;-1.3079,.9519,0;2.19,4.1976,0;-2.0383,4.534,0;-3.0728,6.9691,0;-4.1073,9.4042,0;-5.4487,10.8876,0;1.6891,3.3321,0;-4.778,10.1459,0;1.1882,2.4666,0;-7.0972,11.4193,0;-5.8125,12.581,0;-.82,-1.7406,0;-2.9071,.2411,0;2.0537,1.9657,0;-2.1633,2.7356,0;-.8787,3.8973,0;-3.1978,5.1707,0;-1.9132,6.3324,0;-4.2323,7.6058,0;-2.9477,8.7675,0;.4889,-.1047,0;-.0526,-.4972,0;-.1665,1.9145,0;.7681,.7478,0;-1.4907,-.1031,0;-1.5585,1.3846,0;1.7572,4.448,0;2.4404,4.6304,0;2.6227,3.9472,0;-2.4091,4.1986,0;-1.6674,4.8694,0;-3.4436,6.6337,0;-2.7019,7.3045,0;-4.4781,9.0689,0;-3.7364,9.7396,0;-5.0779,11.223,0;-5.8196,10.5523,0;2.1219,3.0816,0;1.2563,3.5825,0;-5.1489,9.8106,0;-4.4072,10.4813,0;.7555,2.717,0;-1.2248,-2.0341,0;-3.3114,.5353,0;2.0532,1.4657,0;

Duplicates ChEBI194365

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194365.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194365.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194365.sdf

Formula	C₂₀H₃₁O₅
MW	351.46
InChIKey	CUDSMMVJCRGFRR-HYXMVMPPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	15
Unbranched_Chain	11
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.8189
PSA	97.99
MR	99.9752
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.6481
PM7_Total_Energy_ev	-4353.88169
PM7_Electronic_Energy_ev	-38237.2782
PM7_Dipole_Debye	11.75409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.341
PM7_LUMO_Energy_ev	3.148
PM7_COSMO_Area_square_ang	345.7
PM7_COSMO_Volue_cubic_ang	469.39
PM7_Electron_Affinity_ev	-3.148
PM7_Ionization_Energy_ev	5.341
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-1.0965
PM7_Electronigativity_ev	1.0965
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	0.14163178819648958
OPENEYE_Name	(5~{Z},8~{Z},11~{Z})-12-[(1~{S},2~{R},3~{R},5~{R})-2,3-dihydroxy-5-[(1~{S})-1-hydroxypropyl]cyclopentyl]dodeca-5,8,11-trienoate
SMILES	C(=CCC=CCC=CCCCC(=O)[O-])C1C(CC(C1O)O)C(CC)O
Canonical_SMILES	CC[C@@H]([C@@H]1C[C@H]([C@@H]([C@H]1/C=CC/C=CC/C=CCCCC(=O)O)O)O)O
InChI	1/C20H32O5/c1-2-17(21)16-14-18(22)20(25)15(16)12-10-8-6-4-3-5-7-9-11-13-19(23)24/h4-7,10,12,15-18,20-22,25H,2-3,8-9,11,13-14H2,1H3,(H,23,24)/p-1/fC20H31O5/q-1
InChI_3D	1S/C20H32O5/c1-2-17(21)16-14-18(22)20(25)15(16)12-10-8-6-4-3-5-7-9-11-13-19(23)24/h4-7,10,12,15-18,20-22,25H,2-3,8-9,11,13-14H2,1H3,(H,23,24)/b6-4-,7-5-,12-10-/t15-,16+,17-,18+,20+/m0/s1
AuxInfo	1/1/N:13,18,15,4,5,3,6,14,16,2,19,1,17,8,9,10,20,11,7,12,25,23,21,22,24/E:(23,24)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;;s1;s8s9;s8;s9s11;;s2s3;s4s5;s6;s7;s13;s16s17;s10s18;s7;d7;s11;s12;s20;s1;s2;s3;s4;s5;s6;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;/rC:-1.6745,2.8406,0;-1.3675,3.7923,0;-2.709,5.2757,0;-2.402,6.2274,0;-3.7435,7.7108,0;-3.4365,8.6625,0;-6.1195,11.6293,0;;-.5007,1.5426,0;.3117,.9519,0;-1.0014,0,0;-1.3079,.9519,0;2.19,4.1976,0;-2.0383,4.534,0;-3.0728,6.9691,0;-4.1073,9.4042,0;-5.4487,10.8876,0;1.6891,3.3321,0;-4.778,10.1459,0;1.1882,2.4666,0;-7.0972,11.4193,0;-5.8125,12.581,0;-.82,-1.7406,0;-2.9071,.2411,0;2.0537,1.9657,0;-2.1633,2.7356,0;-.8787,3.8973,0;-3.1978,5.1707,0;-1.9132,6.3324,0;-4.2323,7.6058,0;-2.9477,8.7675,0;.4889,-.1047,0;-.0526,-.4972,0;-.1665,1.9145,0;.7681,.7478,0;-1.4907,-.1031,0;-1.5585,1.3846,0;1.7572,4.448,0;2.4404,4.6304,0;2.6227,3.9472,0;-2.4091,4.1986,0;-1.6674,4.8694,0;-3.4436,6.6337,0;-2.7019,7.3045,0;-4.4781,9.0689,0;-3.7364,9.7396,0;-5.0779,11.223,0;-5.8196,10.5523,0;2.1219,3.0816,0;1.2563,3.5825,0;-5.1489,9.8106,0;-4.4072,10.4813,0;.7555,2.717,0;-1.2248,-2.0341,0;-3.3114,.5353,0;2.0532,1.4657,0;
Duplicates	ChEBI194365
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194365.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194365.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194365.sdf