CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184540_s0 (99242)

Formula C₁₈H₂₆O₃

MW 290.4

InChIKey XLDNBXDVNANPCY-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 12

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 0

XLogP3 0

XLogP 4.97

logP 3.7661

PSA 49.83

MR 85.7068

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.75311

PM7_Total_Energy_ev -3445.68254

PM7_Electronic_Energy_ev -22139.82939

PM7_Dipole_Debye 2.43489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.908

PM7_LUMO_Energy_ev 0.143

PM7_COSMO_Area_square_ang 391.73

PM7_COSMO_Volue_cubic_ang 397.38

PM7_Electron_Affinity_ev -0.143

PM7_Ionization_Energy_ev 9.908

PM7_Energy_Gap_ev 10.051

PM7_Global_Hardness_ev 5.0255

PM7_Global_Softness_ev 0.19898517560441747

PM7_Chemical_Potential_ev -4.8825

PM7_Electronigativity_ev 4.8825

PM7_Back_Donation_Energy_ev -1.256375

PM7_Electrophilicity_ev 2.3717845239279676

OPENEYE_Name 4-[(2~{R},3~{R})-3-dodeca-1,3-diynyloxiran-2-yl]butanoic acid

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

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

InChI 1/C18H26O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-17(21-16)14-12-15-18(19)20/h16-17H,2-8,12,14-15H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-17(21-16)14-12-15-18(19)20/h16-17H,2-8,12,14-15H2,1H3,(H,19,20)/t16-,17-/m1/s1

AuxInfo 1/1/N:8,12,15,17,18,16,13,9,4,2,1,14,3,11,10,6,7,5,19,21,20/E:(19,20)/F:8,12,15,17,18,16,13,9,4,2,1,14,3,11,10,6,7,5,21,19,20/rA:47cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;s3;s6;;s4;s5;s7;s8;s9;s10s11;s12;s13;s15;s16s17;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;s21;/rC:-.3466,-1.9697,0;-.5199,-2.9546,0;-.1733,-.9849,0;-.6932,-3.9395,0;4.7598,1.3654,0;;1,0,0;-2.0795,-11.8184,0;-.8665,-4.9244,0;3.8198,1.024,0;1.9399,.3413,0;-1.9062,-10.8336,0;-1.0398,-5.9092,0;2.8799,.6827,0;-1.7329,-9.8487,0;-1.213,-6.8941,0;-1.5596,-8.8638,0;-1.3863,-7.879,0;5.5253,.722,0;.5,.8682,0;4.9341,2.35,0;-.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;3.9905,.5541,0;3.6491,1.494,0;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;3.0505,.2127,0;2.7092,1.1527,0;-2.2254,-9.7621,0;-1.2405,-9.9354,0;-.7206,-6.9807,0;-1.7055,-6.8074,0;-2.0521,-8.7772,0;-1.0672,-8.9505,0;-.8939,-7.9656,0;-1.8788,-7.7923,0;5.4041,2.5207,0;

Duplicates ChEBI184540_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184540_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184540_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184540_s0.sdf

Formula	C₁₈H₂₆O₃
MW	290.4
InChIKey	XLDNBXDVNANPCY-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	12
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	0
XLogP3	0
XLogP	4.97
logP	3.7661
PSA	49.83
MR	85.7068
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.75311
PM7_Total_Energy_ev	-3445.68254
PM7_Electronic_Energy_ev	-22139.82939
PM7_Dipole_Debye	2.43489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.908
PM7_LUMO_Energy_ev	0.143
PM7_COSMO_Area_square_ang	391.73
PM7_COSMO_Volue_cubic_ang	397.38
PM7_Electron_Affinity_ev	-0.143
PM7_Ionization_Energy_ev	9.908
PM7_Energy_Gap_ev	10.051
PM7_Global_Hardness_ev	5.0255
PM7_Global_Softness_ev	0.19898517560441747
PM7_Chemical_Potential_ev	-4.8825
PM7_Electronigativity_ev	4.8825
PM7_Back_Donation_Energy_ev	-1.256375
PM7_Electrophilicity_ev	2.3717845239279676
OPENEYE_Name	4-[(2~{R},3~{R})-3-dodeca-1,3-diynyloxiran-2-yl]butanoic acid
SMILES	C(#CC1C(O1)CCCC(=O)O)C#CCCCCCCCC
Canonical_SMILES	CCCCCCCCC#CC#C[C@H]1O[C@@H]1CCCC(=O)O
InChI	1/C18H26O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-17(21-16)14-12-15-18(19)20/h16-17H,2-8,12,14-15H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-17(21-16)14-12-15-18(19)20/h16-17H,2-8,12,14-15H2,1H3,(H,19,20)/t16-,17-/m1/s1
AuxInfo	1/1/N:8,12,15,17,18,16,13,9,4,2,1,14,3,11,10,6,7,5,19,21,20/E:(19,20)/F:8,12,15,17,18,16,13,9,4,2,1,14,3,11,10,6,7,5,21,19,20/rA:47cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;s3;s6;;s4;s5;s7;s8;s9;s10s11;s12;s13;s15;s16s17;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;s21;/rC:-.3466,-1.9697,0;-.5199,-2.9546,0;-.1733,-.9849,0;-.6932,-3.9395,0;4.7598,1.3654,0;;1,0,0;-2.0795,-11.8184,0;-.8665,-4.9244,0;3.8198,1.024,0;1.9399,.3413,0;-1.9062,-10.8336,0;-1.0398,-5.9092,0;2.8799,.6827,0;-1.7329,-9.8487,0;-1.213,-6.8941,0;-1.5596,-8.8638,0;-1.3863,-7.879,0;5.5253,.722,0;.5,.8682,0;4.9341,2.35,0;-.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;3.9905,.5541,0;3.6491,1.494,0;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;3.0505,.2127,0;2.7092,1.1527,0;-2.2254,-9.7621,0;-1.2405,-9.9354,0;-.7206,-6.9807,0;-1.7055,-6.8074,0;-2.0521,-8.7772,0;-1.0672,-8.9505,0;-.8939,-7.9656,0;-1.8788,-7.7923,0;5.4041,2.5207,0;
Duplicates	ChEBI184540_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184540_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184540_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184540_s0.sdf