CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186711 (101209)

Formula C₁₈H₃₀O₄

MW 310.43

InChIKey PKRZLEANFJWLEJ-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.7241

PSA 74.6

MR 89.1856

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.53509

PM7_Total_Energy_ev -3798.49286

PM7_Electronic_Energy_ev -29309.61456

PM7_Dipole_Debye 3.98901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.675

PM7_LUMO_Energy_ev 0.566

PM7_COSMO_Area_square_ang 356.31

PM7_COSMO_Volue_cubic_ang 434.67

PM7_Electron_Affinity_ev -0.566

PM7_Ionization_Energy_ev 9.675

PM7_Energy_Gap_ev 10.241

PM7_Global_Hardness_ev 5.1205

PM7_Global_Softness_ev 0.19529342837613514

PM7_Chemical_Potential_ev -4.5545

PM7_Electronigativity_ev 4.5545

PM7_Back_Donation_Energy_ev -1.280125

PM7_Electrophilicity_ev 2.0255317107704327

OPENEYE_Name 8-[(1~{R},2~{S})-2-[(~{E},3~{S})-3-hydroxypent-1-enyl]-3-oxo-cyclopentyl]octanoic acid

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

Canonical_SMILES CC[C@@H](/C=C/[C@@H]1[C@H](CCCCCCCC(=O)O)CCC1=O)O

InChI 1/C18H30O4/c1-2-15(19)11-12-16-14(10-13-17(16)20)8-6-4-3-5-7-9-18(21)22/h11-12,14-16,19H,2-10,13H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H30O4/c1-2-15(19)11-12-16-14(10-13-17(16)20)8-6-4-3-5-7-9-18(21)22/h11-12,14-16,19H,2-10,13H2,1H3,(H,21,22)/b12-11+/t14-,15+,16-/m1/s1

AuxInfo 1/1/N:9,12,17,16,15,14,13,11,10,6,3,2,5,8,18,7,1,4,22,19,20,21/E:(21,22)/F:9,12,17,16,15,14,13,11,10,6,3,2,5,8,18,7,1,4,22,19,21,20/rA:52cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s5;s1s2;s6s7;;s4;s8;s9;s10;s11;s13;s14;s15s16;s3s12;d1;d4;s4;s18;s2;s3;s5;s5;s6;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;/rC:;-.8978,-.9946,0;-1.7073,-1.5817,0;-9.3037,-2.602,0;.3117,.9519,0;-.5007,1.5426,0;-1.0014,0,0;-1.3079,.9519,0;-1.3963,-4.5655,0;-8.3899,-2.1959,0;-2.9071,.2411,0;-1.5,-3.5709,0;-7.4761,-1.7897,0;-3.8209,-.165,0;-6.5623,-1.3835,0;-4.7347,-.5712,0;-5.6485,-.9774,0;-1.6036,-2.5763,0;.5869,-.8097,0;-10.1123,-2.0137,0;-9.4088,-3.5965,0;-2.5983,-2.6799,0;-.4412,-1.1984,0;-2.1639,-1.3779,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.4907,-.1031,0;-1.5585,1.3846,0;-1.8936,-4.6173,0;-.899,-4.5137,0;-1.3445,-5.0628,0;-8.5929,-1.739,0;-8.1868,-2.6528,0;-2.704,-.2158,0;-3.1101,.698,0;-1.0027,-3.5191,0;-1.9973,-3.6227,0;-7.6791,-1.3328,0;-7.273,-2.2466,0;-3.6178,-.6219,0;-4.0239,.2919,0;-6.7653,-.9266,0;-6.3592,-1.8404,0;-4.5316,-1.0281,0;-4.9377,-.1143,0;-5.8515,-.5205,0;-5.4454,-1.4343,0;-1.1063,-2.5245,0;-9.8657,-3.7996,0;-2.8918,-2.2752,0;

Duplicates ChEBI186711;ChEBI187174

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186711.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186711.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186711.sdf

Formula	C₁₈H₃₀O₄
MW	310.43
InChIKey	PKRZLEANFJWLEJ-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.7241
PSA	74.6
MR	89.1856
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.53509
PM7_Total_Energy_ev	-3798.49286
PM7_Electronic_Energy_ev	-29309.61456
PM7_Dipole_Debye	3.98901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.675
PM7_LUMO_Energy_ev	0.566
PM7_COSMO_Area_square_ang	356.31
PM7_COSMO_Volue_cubic_ang	434.67
PM7_Electron_Affinity_ev	-0.566
PM7_Ionization_Energy_ev	9.675
PM7_Energy_Gap_ev	10.241
PM7_Global_Hardness_ev	5.1205
PM7_Global_Softness_ev	0.19529342837613514
PM7_Chemical_Potential_ev	-4.5545
PM7_Electronigativity_ev	4.5545
PM7_Back_Donation_Energy_ev	-1.280125
PM7_Electrophilicity_ev	2.0255317107704327
OPENEYE_Name	8-[(1~{R},2~{S})-2-[(~{E},3~{S})-3-hydroxypent-1-enyl]-3-oxo-cyclopentyl]octanoic acid
SMILES	C1(=O)CCC(C1C=CC(CC)O)CCCCCCCC(=O)O
Canonical_SMILES	CC[C@@H](/C=C/[C@@H]1[C@H](CCCCCCCC(=O)O)CCC1=O)O
InChI	1/C18H30O4/c1-2-15(19)11-12-16-14(10-13-17(16)20)8-6-4-3-5-7-9-18(21)22/h11-12,14-16,19H,2-10,13H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H30O4/c1-2-15(19)11-12-16-14(10-13-17(16)20)8-6-4-3-5-7-9-18(21)22/h11-12,14-16,19H,2-10,13H2,1H3,(H,21,22)/b12-11+/t14-,15+,16-/m1/s1
AuxInfo	1/1/N:9,12,17,16,15,14,13,11,10,6,3,2,5,8,18,7,1,4,22,19,20,21/E:(21,22)/F:9,12,17,16,15,14,13,11,10,6,3,2,5,8,18,7,1,4,22,19,21,20/rA:52cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s5;s1s2;s6s7;;s4;s8;s9;s10;s11;s13;s14;s15s16;s3s12;d1;d4;s4;s18;s2;s3;s5;s5;s6;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;/rC:;-.8978,-.9946,0;-1.7073,-1.5817,0;-9.3037,-2.602,0;.3117,.9519,0;-.5007,1.5426,0;-1.0014,0,0;-1.3079,.9519,0;-1.3963,-4.5655,0;-8.3899,-2.1959,0;-2.9071,.2411,0;-1.5,-3.5709,0;-7.4761,-1.7897,0;-3.8209,-.165,0;-6.5623,-1.3835,0;-4.7347,-.5712,0;-5.6485,-.9774,0;-1.6036,-2.5763,0;.5869,-.8097,0;-10.1123,-2.0137,0;-9.4088,-3.5965,0;-2.5983,-2.6799,0;-.4412,-1.1984,0;-2.1639,-1.3779,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.4907,-.1031,0;-1.5585,1.3846,0;-1.8936,-4.6173,0;-.899,-4.5137,0;-1.3445,-5.0628,0;-8.5929,-1.739,0;-8.1868,-2.6528,0;-2.704,-.2158,0;-3.1101,.698,0;-1.0027,-3.5191,0;-1.9973,-3.6227,0;-7.6791,-1.3328,0;-7.273,-2.2466,0;-3.6178,-.6219,0;-4.0239,.2919,0;-6.7653,-.9266,0;-6.3592,-1.8404,0;-4.5316,-1.0281,0;-4.9377,-.1143,0;-5.8515,-.5205,0;-5.4454,-1.4343,0;-1.1063,-2.5245,0;-9.8657,-3.7996,0;-2.8918,-2.2752,0;
Duplicates	ChEBI186711;ChEBI187174
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186711.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186711.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186711.sdf