CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187202 (101644)

Formula C₁₈H₃₀O₅

MW 326.43

InChIKey HPKXZPJOBRJOHF-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.6949

PSA 94.83

MR 90.3474

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.51428

PM7_Total_Energy_ev -4093.81179

PM7_Electronic_Energy_ev -29894.36675

PM7_Dipole_Debye 2.64055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.905

PM7_LUMO_Energy_ev 0.346

PM7_COSMO_Area_square_ang 391.64

PM7_COSMO_Volue_cubic_ang 436.87

PM7_Electron_Affinity_ev -0.346

PM7_Ionization_Energy_ev 9.905

PM7_Energy_Gap_ev 10.251

PM7_Global_Hardness_ev 5.1255

PM7_Global_Softness_ev 0.195102916788606

PM7_Chemical_Potential_ev -4.7795

PM7_Electronigativity_ev 4.7795

PM7_Back_Donation_Energy_ev -1.281375

PM7_Electrophilicity_ev 2.2284284703931325

OPENEYE_Name (~{E},9~{S})-11-[(1~{S},2~{R},3~{R})-2-ethyl-3-hydroxy-5-oxo-cyclopentyl]-9-hydroxy-undec-10-enoic acid

SMILES C1(=O)CC(C(C1C=CC(CCCCCCCC(=O)O)O)CC)O

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

InChI 1/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+/m0/s1

AuxInfo 1/1/N:9,11,14,15,13,16,12,17,10,3,2,5,18,7,6,8,1,4,23,22,19,20,21/E:(22,23)/F:9,11,14,15,13,16,12,17,10,3,2,5,18,7,6,8,1,4,23,22,19,21,20/rA:53cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s1s2;s6;s5s7;;s4;s7s9;s10;s12;s13;s14;s15;s16;s3s17;d1;d4;s4;s8;s18;s2;s3;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s22;s23;/rC:;1.1882,2.4666,0;2.1882,2.4656,0;6.6961,10.2552,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.3452,3.5823,0;6.1952,9.3897,0;-1.6745,2.8406,0;5.6943,8.5242,0;5.1935,7.6587,0;4.6926,6.7932,0;4.1917,5.9276,0;3.6908,5.0621,0;3.19,4.1966,0;2.6891,3.3311,0;.5869,-.8097,0;6.197,11.1218,0;7.6961,10.2542,0;-2.9071,.2411,0;3.5546,2.8302,0;.9387,2.8998,0;2.4378,2.0323,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;-2.7161,3.2469,0;-1.9744,3.9176,0;-2.6806,3.9531,0;5.7624,9.6402,0;6.628,9.1393,0;-2.0453,2.5052,0;-1.3036,3.1759,0;5.2616,8.7746,0;6.1271,8.2738,0;4.7607,7.9091,0;5.6262,7.4082,0;4.2598,7.0436,0;5.1253,6.5427,0;3.759,6.1781,0;4.6245,5.6772,0;3.2581,5.3126,0;4.1236,4.8117,0;2.7572,4.447,0;3.6227,3.9462,0;2.2563,3.5815,0;7.9465,10.687,0;-3.3114,.5353,0;3.5541,2.3302,0;

Duplicates ChEBI187202

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187202.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187202.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187202.sdf

Formula	C₁₈H₃₀O₅
MW	326.43
InChIKey	HPKXZPJOBRJOHF-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.6949
PSA	94.83
MR	90.3474
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.51428
PM7_Total_Energy_ev	-4093.81179
PM7_Electronic_Energy_ev	-29894.36675
PM7_Dipole_Debye	2.64055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.905
PM7_LUMO_Energy_ev	0.346
PM7_COSMO_Area_square_ang	391.64
PM7_COSMO_Volue_cubic_ang	436.87
PM7_Electron_Affinity_ev	-0.346
PM7_Ionization_Energy_ev	9.905
PM7_Energy_Gap_ev	10.251
PM7_Global_Hardness_ev	5.1255
PM7_Global_Softness_ev	0.195102916788606
PM7_Chemical_Potential_ev	-4.7795
PM7_Electronigativity_ev	4.7795
PM7_Back_Donation_Energy_ev	-1.281375
PM7_Electrophilicity_ev	2.2284284703931325
OPENEYE_Name	(~{E},9~{S})-11-[(1~{S},2~{R},3~{R})-2-ethyl-3-hydroxy-5-oxo-cyclopentyl]-9-hydroxy-undec-10-enoic acid
SMILES	C1(=O)CC(C(C1C=CC(CCCCCCCC(=O)O)O)CC)O
Canonical_SMILES	CC[C@H]1[C@H](O)CC(=O)[C@H]1/C=C/[C@H](CCCCCCCC(=O)O)O
InChI	1/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+/m0/s1
AuxInfo	1/1/N:9,11,14,15,13,16,12,17,10,3,2,5,18,7,6,8,1,4,23,22,19,20,21/E:(22,23)/F:9,11,14,15,13,16,12,17,10,3,2,5,18,7,6,8,1,4,23,22,19,21,20/rA:53cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s1s2;s6;s5s7;;s4;s7s9;s10;s12;s13;s14;s15;s16;s3s17;d1;d4;s4;s8;s18;s2;s3;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s22;s23;/rC:;1.1882,2.4666,0;2.1882,2.4656,0;6.6961,10.2552,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.3452,3.5823,0;6.1952,9.3897,0;-1.6745,2.8406,0;5.6943,8.5242,0;5.1935,7.6587,0;4.6926,6.7932,0;4.1917,5.9276,0;3.6908,5.0621,0;3.19,4.1966,0;2.6891,3.3311,0;.5869,-.8097,0;6.197,11.1218,0;7.6961,10.2542,0;-2.9071,.2411,0;3.5546,2.8302,0;.9387,2.8998,0;2.4378,2.0323,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;-2.7161,3.2469,0;-1.9744,3.9176,0;-2.6806,3.9531,0;5.7624,9.6402,0;6.628,9.1393,0;-2.0453,2.5052,0;-1.3036,3.1759,0;5.2616,8.7746,0;6.1271,8.2738,0;4.7607,7.9091,0;5.6262,7.4082,0;4.2598,7.0436,0;5.1253,6.5427,0;3.759,6.1781,0;4.6245,5.6772,0;3.2581,5.3126,0;4.1236,4.8117,0;2.7572,4.447,0;3.6227,3.9462,0;2.2563,3.5815,0;7.9465,10.687,0;-3.3114,.5353,0;3.5541,2.3302,0;
Duplicates	ChEBI187202
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187202.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187202.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187202.sdf