CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192956 (106441)

Formula C₁₈H₂₆O₃

MW 290.4

InChIKey MNEYSZJSCYXZQM-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.17

logP 3.9579

PSA 54.37

MR 86.9358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.28122

PM7_Total_Energy_ev -3446.79895

PM7_Electronic_Energy_ev -25389.2096

PM7_Dipole_Debye 3.43437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.272

PM7_LUMO_Energy_ev -0.449

PM7_COSMO_Area_square_ang 348.08

PM7_COSMO_Volue_cubic_ang 410.95

PM7_Electron_Affinity_ev 0.449

PM7_Ionization_Energy_ev 10.272

PM7_Energy_Gap_ev 9.823

PM7_Global_Hardness_ev 4.9115

PM7_Global_Softness_ev 0.20360378703043877

PM7_Chemical_Potential_ev -5.3605

PM7_Electronigativity_ev 5.3605

PM7_Back_Donation_Energy_ev -1.227875

PM7_Electrophilicity_ev 2.925273363534562

OPENEYE_Name 8-oxooctadeca-9,11-diynoic acid

SMILES C(#CC(=O)CCCCCCC(=O)O)C#CCCCCCC

Canonical_SMILES CCCCCCC#CC#CC(=O)CCCCCCC(=O)O

InChI 1/C18H26O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2-6,9-10,12-13,15-16H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H26O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2-6,9-10,12-13,15-16H2,1H3,(H,20,21)

AuxInfo 1/1/N:7,11,15,16,12,8,4,2,17,18,1,13,14,3,9,10,5,6,19,20,21/E:(20,21)/F:7,11,15,16,12,8,4,2,17,18,1,13,14,3,9,10,5,6,19,21,20/rA:47nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;;;s4;s5;s6;s7;s8;s9;s10;s11;s12s15;s13;s14s17;d5;d6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;-5.5,-6.0622,0;8,0,0;3,0,0;-2.5,-.866,0;-5,-5.1962,0;7,0,0;4,0,0;-3,-1.7321,0;-4.5,-4.3301,0;6,0,0;5,0,0;-3.5,-2.5981,0;-4,-3.4641,0;-2.5,.866,0;-6.5,-6.0622,0;-5,-6.9282,0;8,-.5,0;8,.5,0;8.5,0,0;3,.5,0;3,-.5,0;-2.067,-1.116,0;-2.933,-.616,0;-5.433,-4.9462,0;-4.567,-5.4462,0;7,.5,0;7,-.5,0;4,.5,0;4,-.5,0;-2.567,-1.9821,0;-3.433,-1.4821,0;-4.933,-4.0801,0;-4.067,-4.5801,0;6,.5,0;6,-.5,0;5,.5,0;5,-.5,0;-3.067,-2.8481,0;-3.933,-2.3481,0;-4.433,-3.2141,0;-3.567,-3.7141,0;-5.25,-7.3612,0;

Duplicates ChEBI192956

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192956.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192956.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192956.sdf

Formula	C₁₈H₂₆O₃
MW	290.4
InChIKey	MNEYSZJSCYXZQM-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.17
logP	3.9579
PSA	54.37
MR	86.9358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.28122
PM7_Total_Energy_ev	-3446.79895
PM7_Electronic_Energy_ev	-25389.2096
PM7_Dipole_Debye	3.43437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.272
PM7_LUMO_Energy_ev	-0.449
PM7_COSMO_Area_square_ang	348.08
PM7_COSMO_Volue_cubic_ang	410.95
PM7_Electron_Affinity_ev	0.449
PM7_Ionization_Energy_ev	10.272
PM7_Energy_Gap_ev	9.823
PM7_Global_Hardness_ev	4.9115
PM7_Global_Softness_ev	0.20360378703043877
PM7_Chemical_Potential_ev	-5.3605
PM7_Electronigativity_ev	5.3605
PM7_Back_Donation_Energy_ev	-1.227875
PM7_Electrophilicity_ev	2.925273363534562
OPENEYE_Name	8-oxooctadeca-9,11-diynoic acid
SMILES	C(#CC(=O)CCCCCCC(=O)O)C#CCCCCCC
Canonical_SMILES	CCCCCCC#CC#CC(=O)CCCCCCC(=O)O
InChI	1/C18H26O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2-6,9-10,12-13,15-16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H26O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2-6,9-10,12-13,15-16H2,1H3,(H,20,21)
AuxInfo	1/1/N:7,11,15,16,12,8,4,2,17,18,1,13,14,3,9,10,5,6,19,20,21/E:(20,21)/F:7,11,15,16,12,8,4,2,17,18,1,13,14,3,9,10,5,6,19,21,20/rA:47nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;;;s4;s5;s6;s7;s8;s9;s10;s11;s12s15;s13;s14s17;d5;d6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;-5.5,-6.0622,0;8,0,0;3,0,0;-2.5,-.866,0;-5,-5.1962,0;7,0,0;4,0,0;-3,-1.7321,0;-4.5,-4.3301,0;6,0,0;5,0,0;-3.5,-2.5981,0;-4,-3.4641,0;-2.5,.866,0;-6.5,-6.0622,0;-5,-6.9282,0;8,-.5,0;8,.5,0;8.5,0,0;3,.5,0;3,-.5,0;-2.067,-1.116,0;-2.933,-.616,0;-5.433,-4.9462,0;-4.567,-5.4462,0;7,.5,0;7,-.5,0;4,.5,0;4,-.5,0;-2.567,-1.9821,0;-3.433,-1.4821,0;-4.933,-4.0801,0;-4.067,-4.5801,0;6,.5,0;6,-.5,0;5,.5,0;5,-.5,0;-3.067,-2.8481,0;-3.933,-2.3481,0;-4.433,-3.2141,0;-3.567,-3.7141,0;-5.25,-7.3612,0;
Duplicates	ChEBI192956
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192956.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192956.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192956.sdf