CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187321_s0 (101752)

Formula C₂₂H₃₄O₃

MW 346.51

InChIKey RRAFKGMABGTGAF-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 16

Unbranched_Chain 12

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.95

logP 5.3265

PSA 49.83

MR 104.935

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.79002

PM7_Total_Energy_ev -4045.52494

PM7_Electronic_Energy_ev -28858.32872

PM7_Dipole_Debye 2.30792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.832

PM7_LUMO_Energy_ev 0.214

PM7_COSMO_Area_square_ang 472.19

PM7_COSMO_Volue_cubic_ang 486.08

PM7_Electron_Affinity_ev -0.214

PM7_Ionization_Energy_ev 9.832

PM7_Energy_Gap_ev 10.046

PM7_Global_Hardness_ev 5.023

PM7_Global_Softness_ev 0.1990842126219391

PM7_Chemical_Potential_ev -4.809

PM7_Electronigativity_ev 4.809

PM7_Back_Donation_Energy_ev -1.25575

PM7_Electrophilicity_ev 2.302058630300617

OPENEYE_Name 8-[(2~{R},3~{R})-3-dodeca-1,3-diynyloxiran-2-yl]octanoic acid

SMILES C(#CC1C(O1)CCCCCCCC(=O)O)C#CCCCCCCCC

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

InChI 1/C22H34O3/c1-2-3-4-5-6-7-8-9-11-14-17-20-21(25-20)18-15-12-10-13-16-19-22(23)24/h20-21H,2-8,10,12-13,15-16,18-19H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H34O3/c1-2-3-4-5-6-7-8-9-11-14-17-20-21(25-20)18-15-12-10-13-16-19-22(23)24/h20-21H,2-8,10,12-13,15-16,18-19H2,1H3,(H,23,24)/t20-,21-/m1/s1

AuxInfo 1/1/N:8,12,16,20,21,17,13,9,4,22,2,19,18,1,15,14,3,11,10,6,7,5,23,25,24/E:(23,24)/F:8,12,16,20,21,17,13,9,4,22,2,19,18,1,15,14,3,11,10,6,7,5,25,23,24/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;s3;s6;;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s20;s18s19;d5;s6s7;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:-.3466,-1.9697,0;-.5199,-2.9546,0;-.1733,-.9849,0;-.6932,-3.9395,0;8.5195,2.7307,0;;1,0,0;-2.0795,-11.8184,0;-.8665,-4.9244,0;7.5796,2.3894,0;1.9399,.3413,0;-1.9062,-10.8336,0;-1.0398,-5.9092,0;6.6396,2.048,0;2.8799,.6827,0;-1.7329,-9.8487,0;-1.213,-6.8941,0;5.6997,1.7067,0;3.8198,1.024,0;-1.5596,-8.8638,0;-1.3863,-7.879,0;4.7598,1.3654,0;9.2851,2.0874,0;.5,.8682,0;8.6939,3.7154,0;-.47,.1707,0;1.0866,-.4924,0;-1.5871,-11.9051,0;-2.5719,-11.7318,0;-2.1661,-12.3109,0;-.374,-5.011,0;-1.3589,-4.8377,0;7.7502,1.9194,0;7.4089,2.8593,0;1.7693,.8113,0;2.1106,-.1286,0;-2.3986,-10.7469,0;-1.4138,-10.9202,0;-.5473,-5.9959,0;-1.5322,-5.8226,0;6.8103,1.5781,0;6.469,2.518,0;2.7092,1.1527,0;3.0505,.2127,0;-2.2254,-9.7621,0;-1.2405,-9.9354,0;-.7206,-6.9807,0;-1.7055,-6.8074,0;5.8704,1.2367,0;5.529,2.1767,0;3.6491,1.494,0;3.9905,.5541,0;-2.0521,-8.7772,0;-1.0672,-8.9505,0;-.8939,-7.9656,0;-1.8788,-7.7923,0;4.9304,.8954,0;4.5891,1.8353,0;9.1638,3.8861,0;

Duplicates ChEBI187321_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187321_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187321_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187321_s0.sdf

Formula	C₂₂H₃₄O₃
MW	346.51
InChIKey	RRAFKGMABGTGAF-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	16
Unbranched_Chain	12
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.95
logP	5.3265
PSA	49.83
MR	104.935
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.79002
PM7_Total_Energy_ev	-4045.52494
PM7_Electronic_Energy_ev	-28858.32872
PM7_Dipole_Debye	2.30792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.832
PM7_LUMO_Energy_ev	0.214
PM7_COSMO_Area_square_ang	472.19
PM7_COSMO_Volue_cubic_ang	486.08
PM7_Electron_Affinity_ev	-0.214
PM7_Ionization_Energy_ev	9.832
PM7_Energy_Gap_ev	10.046
PM7_Global_Hardness_ev	5.023
PM7_Global_Softness_ev	0.1990842126219391
PM7_Chemical_Potential_ev	-4.809
PM7_Electronigativity_ev	4.809
PM7_Back_Donation_Energy_ev	-1.25575
PM7_Electrophilicity_ev	2.302058630300617
OPENEYE_Name	8-[(2~{R},3~{R})-3-dodeca-1,3-diynyloxiran-2-yl]octanoic acid
SMILES	C(#CC1C(O1)CCCCCCCC(=O)O)C#CCCCCCCCC
Canonical_SMILES	CCCCCCCCC#CC#C[C@H]1O[C@@H]1CCCCCCCC(=O)O
InChI	1/C22H34O3/c1-2-3-4-5-6-7-8-9-11-14-17-20-21(25-20)18-15-12-10-13-16-19-22(23)24/h20-21H,2-8,10,12-13,15-16,18-19H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H34O3/c1-2-3-4-5-6-7-8-9-11-14-17-20-21(25-20)18-15-12-10-13-16-19-22(23)24/h20-21H,2-8,10,12-13,15-16,18-19H2,1H3,(H,23,24)/t20-,21-/m1/s1
AuxInfo	1/1/N:8,12,16,20,21,17,13,9,4,22,2,19,18,1,15,14,3,11,10,6,7,5,23,25,24/E:(23,24)/F:8,12,16,20,21,17,13,9,4,22,2,19,18,1,15,14,3,11,10,6,7,5,25,23,24/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;s3;s6;;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s20;s18s19;d5;s6s7;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:-.3466,-1.9697,0;-.5199,-2.9546,0;-.1733,-.9849,0;-.6932,-3.9395,0;8.5195,2.7307,0;;1,0,0;-2.0795,-11.8184,0;-.8665,-4.9244,0;7.5796,2.3894,0;1.9399,.3413,0;-1.9062,-10.8336,0;-1.0398,-5.9092,0;6.6396,2.048,0;2.8799,.6827,0;-1.7329,-9.8487,0;-1.213,-6.8941,0;5.6997,1.7067,0;3.8198,1.024,0;-1.5596,-8.8638,0;-1.3863,-7.879,0;4.7598,1.3654,0;9.2851,2.0874,0;.5,.8682,0;8.6939,3.7154,0;-.47,.1707,0;1.0866,-.4924,0;-1.5871,-11.9051,0;-2.5719,-11.7318,0;-2.1661,-12.3109,0;-.374,-5.011,0;-1.3589,-4.8377,0;7.7502,1.9194,0;7.4089,2.8593,0;1.7693,.8113,0;2.1106,-.1286,0;-2.3986,-10.7469,0;-1.4138,-10.9202,0;-.5473,-5.9959,0;-1.5322,-5.8226,0;6.8103,1.5781,0;6.469,2.518,0;2.7092,1.1527,0;3.0505,.2127,0;-2.2254,-9.7621,0;-1.2405,-9.9354,0;-.7206,-6.9807,0;-1.7055,-6.8074,0;5.8704,1.2367,0;5.529,2.1767,0;3.6491,1.494,0;3.9905,.5541,0;-2.0521,-8.7772,0;-1.0672,-8.9505,0;-.8939,-7.9656,0;-1.8788,-7.7923,0;4.9304,.8954,0;4.5891,1.8353,0;9.1638,3.8861,0;
Duplicates	ChEBI187321_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187321_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187321_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187321_s0.sdf