CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181230_s0 (96861)

Formula C₁₈H₃₄O₄

MW 314.46

InChIKey GQEOLYBERRZZCE-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 4.2905

PSA 70.06

MR 90.5446

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.96667

PM7_Total_Energy_ev -3852.12958

PM7_Electronic_Energy_ev -30808.43253

PM7_Dipole_Debye 2.73072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.405

PM7_LUMO_Energy_ev 0.73

PM7_COSMO_Area_square_ang 365.58

PM7_COSMO_Volue_cubic_ang 450.23

PM7_Electron_Affinity_ev -0.73

PM7_Ionization_Energy_ev 10.405

PM7_Energy_Gap_ev 11.135

PM7_Global_Hardness_ev 5.5675

PM7_Global_Softness_ev 0.1796138302649304

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -1.391875

PM7_Electrophilicity_ev 2.101608105074091

OPENEYE_Name (8~{S})-8-hydroxy-8-[(2~{R},3~{R})-3-octyloxiran-2-yl]octanoic acid

SMILES C(=O)(CCCCCCC(C1C(O1)CCCCCCCC)O)O

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

InChI 1/C18H34O4/c1-2-3-4-5-6-10-13-16-18(22-16)15(19)12-9-7-8-11-14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H34O4/c1-2-3-4-5-6-10-13-16-18(22-16)15(19)12-9-7-8-11-14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21)/t15-,16+,18+/m0/s1

AuxInfo 1/1/N:4,7,10,13,15,12,14,11,16,9,8,17,6,5,18,2,1,3,22,19,21,20/E:(20,21)/F:4,7,10,13,15,12,14,11,16,9,8,17,6,5,18,2,1,3,22,21,19,20/rA:56cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s14;s16;s3s17;d1;s2s3;s1;s18;s2;s3;s4;s4;s4;s5;s5;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;s21;s22;/rC:8.5195,2.7307,0;;1,0,0;-7.1974,-.5105,0;7.5796,2.3894,0;-.3033,-1.7235,0;-6.2125,-.6838,0;6.6396,2.048,0;-1.2881,-1.5502,0;-5.2276,-.8571,0;5.6997,1.7067,0;-2.273,-1.3769,0;-4.2427,-1.0304,0;4.7598,1.3654,0;-3.2579,-1.2036,0;3.8198,1.024,0;2.8799,.6827,0;1.9399,.3413,0;8.6939,3.7154,0;.5,.8682,0;9.2851,2.0874,0;2.2813,-.5986,0;-.47,.1707,0;1.0866,-.4924,0;-7.284,-1.0029,0;-7.1107,-.018,0;-7.6898,-.4238,0;7.4089,2.8594,0;7.7502,1.9194,0;-.3899,-2.216,0;.1892,-1.8102,0;-6.1258,-.1913,0;-6.2991,-1.1762,0;6.469,2.518,0;6.8103,1.5781,0;-1.3748,-2.0427,0;-1.2015,-1.0578,0;-5.141,-.3646,0;-5.3143,-1.3495,0;5.529,2.1767,0;5.8704,1.2367,0;-2.3596,-1.8694,0;-2.1864,-.8845,0;-4.1561,-.5379,0;-4.3294,-1.5228,0;4.5891,1.8353,0;4.9304,.8954,0;-3.3445,-1.6961,0;-3.1712,-.7112,0;3.6491,1.494,0;3.9905,.5541,0;2.7092,1.1527,0;3.0505,.2127,0;1.7693,.8113,0;9.7551,2.258,0;1.9596,-.9814,0;

Duplicates ChEBI181230_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181230_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181230_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181230_s0.sdf

Formula	C₁₈H₃₄O₄
MW	314.46
InChIKey	GQEOLYBERRZZCE-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	4.2905
PSA	70.06
MR	90.5446
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.96667
PM7_Total_Energy_ev	-3852.12958
PM7_Electronic_Energy_ev	-30808.43253
PM7_Dipole_Debye	2.73072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.405
PM7_LUMO_Energy_ev	0.73
PM7_COSMO_Area_square_ang	365.58
PM7_COSMO_Volue_cubic_ang	450.23
PM7_Electron_Affinity_ev	-0.73
PM7_Ionization_Energy_ev	10.405
PM7_Energy_Gap_ev	11.135
PM7_Global_Hardness_ev	5.5675
PM7_Global_Softness_ev	0.1796138302649304
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-1.391875
PM7_Electrophilicity_ev	2.101608105074091
OPENEYE_Name	(8~{S})-8-hydroxy-8-[(2~{R},3~{R})-3-octyloxiran-2-yl]octanoic acid
SMILES	C(=O)(CCCCCCC(C1C(O1)CCCCCCCC)O)O
Canonical_SMILES	CCCCCCCC[C@H]1O[C@@H]1[C@H](CCCCCCC(=O)O)O
InChI	1/C18H34O4/c1-2-3-4-5-6-10-13-16-18(22-16)15(19)12-9-7-8-11-14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H34O4/c1-2-3-4-5-6-10-13-16-18(22-16)15(19)12-9-7-8-11-14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21)/t15-,16+,18+/m0/s1
AuxInfo	1/1/N:4,7,10,13,15,12,14,11,16,9,8,17,6,5,18,2,1,3,22,19,21,20/E:(20,21)/F:4,7,10,13,15,12,14,11,16,9,8,17,6,5,18,2,1,3,22,21,19,20/rA:56cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s14;s16;s3s17;d1;s2s3;s1;s18;s2;s3;s4;s4;s4;s5;s5;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;s21;s22;/rC:8.5195,2.7307,0;;1,0,0;-7.1974,-.5105,0;7.5796,2.3894,0;-.3033,-1.7235,0;-6.2125,-.6838,0;6.6396,2.048,0;-1.2881,-1.5502,0;-5.2276,-.8571,0;5.6997,1.7067,0;-2.273,-1.3769,0;-4.2427,-1.0304,0;4.7598,1.3654,0;-3.2579,-1.2036,0;3.8198,1.024,0;2.8799,.6827,0;1.9399,.3413,0;8.6939,3.7154,0;.5,.8682,0;9.2851,2.0874,0;2.2813,-.5986,0;-.47,.1707,0;1.0866,-.4924,0;-7.284,-1.0029,0;-7.1107,-.018,0;-7.6898,-.4238,0;7.4089,2.8594,0;7.7502,1.9194,0;-.3899,-2.216,0;.1892,-1.8102,0;-6.1258,-.1913,0;-6.2991,-1.1762,0;6.469,2.518,0;6.8103,1.5781,0;-1.3748,-2.0427,0;-1.2015,-1.0578,0;-5.141,-.3646,0;-5.3143,-1.3495,0;5.529,2.1767,0;5.8704,1.2367,0;-2.3596,-1.8694,0;-2.1864,-.8845,0;-4.1561,-.5379,0;-4.3294,-1.5228,0;4.5891,1.8353,0;4.9304,.8954,0;-3.3445,-1.6961,0;-3.1712,-.7112,0;3.6491,1.494,0;3.9905,.5541,0;2.7092,1.1527,0;3.0505,.2127,0;1.7693,.8113,0;9.7551,2.258,0;1.9596,-.9814,0;
Duplicates	ChEBI181230_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181230_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181230_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181230_s0.sdf