CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194243 (107518)

Formula C₁₈H₃₁O₄

MW 311.44

InChIKey NFFSPFJIYOTZQX-JVINCDQDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 4.0665

PSA 70.06

MR 90.0706

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.49468

PM7_Total_Energy_ev -3812.32019

PM7_Electronic_Energy_ev -29335.72074

PM7_Dipole_Debye 27.49291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.466

PM7_LUMO_Energy_ev 2.163

PM7_COSMO_Area_square_ang 365.74

PM7_COSMO_Volue_cubic_ang 441.02

PM7_Electron_Affinity_ev -2.163

PM7_Ionization_Energy_ev 4.466

PM7_Energy_Gap_ev 6.629

PM7_Global_Hardness_ev 3.3145

PM7_Global_Softness_ev 0.3017046311660884

PM7_Chemical_Potential_ev -1.1515

PM7_Electronigativity_ev 1.1515

PM7_Back_Donation_Energy_ev -0.828625

PM7_Electrophilicity_ev 0.2000229672650475

OPENEYE_Name (9~{S})-9-[(2~{R},3~{R})-3-[(~{Z})-hept-1-enyl]oxiran-2-yl]-9-hydroxy-nonanoate

SMILES C(=CCCCCC)C1C(O1)C(CCCCCCCC(=O)[O-])O

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

InChI 1/C18H32O4/c1-2-3-4-6-10-13-16-18(22-16)15(19)12-9-7-5-8-11-14-17(20)21/h10,13,15-16,18-19H,2-9,11-12,14H2,1H3,(H,20,21)/p-1/fC18H31O4/q-1

InChI_3D 1S/C18H32O4/c1-2-3-4-6-10-13-16-18(22-16)15(19)12-9-7-5-8-11-14-17(20)21/h10,13,15-16,18-19H,2-9,11-12,14H2,1H3,(H,20,21)/b13-10-/t15-,16+,18+/m0/s1

AuxInfo 1/1/N:6,9,12,10,14,7,15,13,16,2,11,17,1,8,18,4,3,5,22,19,20,21/E:(20,21)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s4;;s2;s3;s6;s7;s8;s9s10;s11;s13;s14;s15;s16;s5s17;s3;d3;s4s5;s18;s1;s2;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;/rC:-.1733,-.9849,0;-1.1129,-1.3272,0;9.4595,3.0721,0;;1,0,0;-1.9793,-6.2516,0;-1.2862,-2.3121,0;8.5195,2.7307,0;-1.806,-5.2667,0;-1.4594,-3.297,0;7.5796,2.3894,0;-1.6327,-4.2818,0;6.6396,2.048,0;5.6997,1.7067,0;4.7598,1.3654,0;3.8198,1.024,0;2.8799,.6827,0;1.9399,.3413,0;10.225,2.4287,0;9.6338,4.0567,0;.5,.8682,0;2.2813,-.5986,0;.2098,-1.3061,0;-1.496,-1.006,0;-.47,.1707,0;1.0866,-.4924,0;-1.4869,-6.3382,0;-2.4718,-6.1649,0;-2.066,-6.744,0;-.7937,-2.3987,0;-1.7786,-2.2255,0;8.3489,3.2007,0;8.6902,2.2607,0;-2.2985,-5.1801,0;-1.3136,-5.3534,0;-.967,-3.3836,0;-1.9519,-3.2103,0;7.4089,2.8594,0;7.7502,1.9194,0;-2.1252,-4.1952,0;-1.1403,-4.3685,0;6.469,2.518,0;6.8103,1.5781,0;5.529,2.1767,0;5.8704,1.2367,0;4.5891,1.8353,0;4.9304,.8954,0;3.6491,1.494,0;3.9905,.5541,0;2.7092,1.1527,0;3.0505,.2127,0;1.7693,.8113,0;1.9596,-.9814,0;

Duplicates ChEBI194243

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194243.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194243.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194243.sdf

Formula	C₁₈H₃₁O₄
MW	311.44
InChIKey	NFFSPFJIYOTZQX-JVINCDQDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	4.0665
PSA	70.06
MR	90.0706
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.49468
PM7_Total_Energy_ev	-3812.32019
PM7_Electronic_Energy_ev	-29335.72074
PM7_Dipole_Debye	27.49291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.466
PM7_LUMO_Energy_ev	2.163
PM7_COSMO_Area_square_ang	365.74
PM7_COSMO_Volue_cubic_ang	441.02
PM7_Electron_Affinity_ev	-2.163
PM7_Ionization_Energy_ev	4.466
PM7_Energy_Gap_ev	6.629
PM7_Global_Hardness_ev	3.3145
PM7_Global_Softness_ev	0.3017046311660884
PM7_Chemical_Potential_ev	-1.1515
PM7_Electronigativity_ev	1.1515
PM7_Back_Donation_Energy_ev	-0.828625
PM7_Electrophilicity_ev	0.2000229672650475
OPENEYE_Name	(9~{S})-9-[(2~{R},3~{R})-3-[(~{Z})-hept-1-enyl]oxiran-2-yl]-9-hydroxy-nonanoate
SMILES	C(=CCCCCC)C1C(O1)C(CCCCCCCC(=O)[O-])O
Canonical_SMILES	CCCCC/C=C[C@H]1O[C@@H]1[C@H](CCCCCCCC(=O)O)O
InChI	1/C18H32O4/c1-2-3-4-6-10-13-16-18(22-16)15(19)12-9-7-5-8-11-14-17(20)21/h10,13,15-16,18-19H,2-9,11-12,14H2,1H3,(H,20,21)/p-1/fC18H31O4/q-1
InChI_3D	1S/C18H32O4/c1-2-3-4-6-10-13-16-18(22-16)15(19)12-9-7-5-8-11-14-17(20)21/h10,13,15-16,18-19H,2-9,11-12,14H2,1H3,(H,20,21)/b13-10-/t15-,16+,18+/m0/s1
AuxInfo	1/1/N:6,9,12,10,14,7,15,13,16,2,11,17,1,8,18,4,3,5,22,19,20,21/E:(20,21)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s4;;s2;s3;s6;s7;s8;s9s10;s11;s13;s14;s15;s16;s5s17;s3;d3;s4s5;s18;s1;s2;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;/rC:-.1733,-.9849,0;-1.1129,-1.3272,0;9.4595,3.0721,0;;1,0,0;-1.9793,-6.2516,0;-1.2862,-2.3121,0;8.5195,2.7307,0;-1.806,-5.2667,0;-1.4594,-3.297,0;7.5796,2.3894,0;-1.6327,-4.2818,0;6.6396,2.048,0;5.6997,1.7067,0;4.7598,1.3654,0;3.8198,1.024,0;2.8799,.6827,0;1.9399,.3413,0;10.225,2.4287,0;9.6338,4.0567,0;.5,.8682,0;2.2813,-.5986,0;.2098,-1.3061,0;-1.496,-1.006,0;-.47,.1707,0;1.0866,-.4924,0;-1.4869,-6.3382,0;-2.4718,-6.1649,0;-2.066,-6.744,0;-.7937,-2.3987,0;-1.7786,-2.2255,0;8.3489,3.2007,0;8.6902,2.2607,0;-2.2985,-5.1801,0;-1.3136,-5.3534,0;-.967,-3.3836,0;-1.9519,-3.2103,0;7.4089,2.8594,0;7.7502,1.9194,0;-2.1252,-4.1952,0;-1.1403,-4.3685,0;6.469,2.518,0;6.8103,1.5781,0;5.529,2.1767,0;5.8704,1.2367,0;4.5891,1.8353,0;4.9304,.8954,0;3.6491,1.494,0;3.9905,.5541,0;2.7092,1.1527,0;3.0505,.2127,0;1.7693,.8113,0;1.9596,-.9814,0;
Duplicates	ChEBI194243
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194243.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194243.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194243.sdf