CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187750 (102152)

Formula C₁₈H₂₆O₃

MW 290.4

InChIKey ROWUUKHITMKKTC-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 0

XLogP3 0

XLogP 4.76

logP 3.9579

PSA 54.37

MR 86.9358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.7474

PM7_Total_Energy_ev -3446.94099

PM7_Electronic_Energy_ev -21819.73484

PM7_Dipole_Debye 1.565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.702

PM7_LUMO_Energy_ev 0.584

PM7_COSMO_Area_square_ang 394.13

PM7_COSMO_Volue_cubic_ang 399.17

PM7_Electron_Affinity_ev -0.584

PM7_Ionization_Energy_ev 9.702

PM7_Energy_Gap_ev 10.286

PM7_Global_Hardness_ev 5.143

PM7_Global_Softness_ev 0.19443904335990667

PM7_Chemical_Potential_ev -4.559

PM7_Electronigativity_ev 4.559

PM7_Back_Donation_Energy_ev -1.28575

PM7_Electrophilicity_ev 2.0206573011860782

OPENEYE_Name 8-oxooctadeca-10,12-diynoic acid

SMILES C(#CCC(=O)CCCCCCC(=O)O)C#CCCCCC

Canonical_SMILES CCCCCC#CC#CCC(=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/h2-5,9-10,12-16H2,1H3,(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/h2-5,9-10,12-16H2,1H3,(H,20,21)

AuxInfo 1/1/N:7,12,16,13,9,4,2,1,17,18,3,14,15,8,10,11,5,6,19,20,21/E:(20,21)/F:7,12,16,13,9,4,2,1,17,18,3,14,15,8,10,11,5,6,19,21,20/rA:47nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;;;s3s5;s4;s5;s6;s7;s9;s10;s11;s12s13;s14;s15s17;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;-3,0,0;-6.5,-6.0622,0;3,-4,0;-2,0,0;3,0,0;-3.5,-.866,0;-6,-5.1962,0;3,-3,0;3,-1,0;-4,-1.732,0;-5.5,-4.3301,0;3,-2,0;-4.5,-2.5981,0;-5,-3.4641,0;-3.5,.866,0;-7.5,-6.0622,0;-6,-6.9282,0;3.5,-4,0;2.5,-4,0;3,-4.5,0;-2,-.5,0;-2,.5,0;3.5,0,0;3,.5,0;-3.067,-1.116,0;-3.933,-.616,0;-6.433,-4.9462,0;-5.567,-5.4462,0;2.5,-3,0;3.5,-3,0;3.5,-1,0;2.5,-1,0;-3.567,-1.9821,0;-4.433,-1.482,0;-5.933,-4.0801,0;-5.067,-4.5801,0;2.5,-2,0;3.5,-2,0;-4.067,-2.8481,0;-4.933,-2.3481,0;-5.433,-3.2141,0;-4.567,-3.7141,0;-6.25,-7.3612,0;

Duplicates ChEBI187750

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187750.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187750.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187750.sdf

Formula	C₁₈H₂₆O₃
MW	290.4
InChIKey	ROWUUKHITMKKTC-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	0
XLogP3	0
XLogP	4.76
logP	3.9579
PSA	54.37
MR	86.9358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.7474
PM7_Total_Energy_ev	-3446.94099
PM7_Electronic_Energy_ev	-21819.73484
PM7_Dipole_Debye	1.565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.702
PM7_LUMO_Energy_ev	0.584
PM7_COSMO_Area_square_ang	394.13
PM7_COSMO_Volue_cubic_ang	399.17
PM7_Electron_Affinity_ev	-0.584
PM7_Ionization_Energy_ev	9.702
PM7_Energy_Gap_ev	10.286
PM7_Global_Hardness_ev	5.143
PM7_Global_Softness_ev	0.19443904335990667
PM7_Chemical_Potential_ev	-4.559
PM7_Electronigativity_ev	4.559
PM7_Back_Donation_Energy_ev	-1.28575
PM7_Electrophilicity_ev	2.0206573011860782
OPENEYE_Name	8-oxooctadeca-10,12-diynoic acid
SMILES	C(#CCC(=O)CCCCCCC(=O)O)C#CCCCCC
Canonical_SMILES	CCCCCC#CC#CCC(=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/h2-5,9-10,12-16H2,1H3,(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/h2-5,9-10,12-16H2,1H3,(H,20,21)
AuxInfo	1/1/N:7,12,16,13,9,4,2,1,17,18,3,14,15,8,10,11,5,6,19,20,21/E:(20,21)/F:7,12,16,13,9,4,2,1,17,18,3,14,15,8,10,11,5,6,19,21,20/rA:47nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;;;s3s5;s4;s5;s6;s7;s9;s10;s11;s12s13;s14;s15s17;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;-3,0,0;-6.5,-6.0622,0;3,-4,0;-2,0,0;3,0,0;-3.5,-.866,0;-6,-5.1962,0;3,-3,0;3,-1,0;-4,-1.732,0;-5.5,-4.3301,0;3,-2,0;-4.5,-2.5981,0;-5,-3.4641,0;-3.5,.866,0;-7.5,-6.0622,0;-6,-6.9282,0;3.5,-4,0;2.5,-4,0;3,-4.5,0;-2,-.5,0;-2,.5,0;3.5,0,0;3,.5,0;-3.067,-1.116,0;-3.933,-.616,0;-6.433,-4.9462,0;-5.567,-5.4462,0;2.5,-3,0;3.5,-3,0;3.5,-1,0;2.5,-1,0;-3.567,-1.9821,0;-4.433,-1.482,0;-5.933,-4.0801,0;-5.067,-4.5801,0;2.5,-2,0;3.5,-2,0;-4.067,-2.8481,0;-4.933,-2.3481,0;-5.433,-3.2141,0;-4.567,-3.7141,0;-6.25,-7.3612,0;
Duplicates	ChEBI187750
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187750.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187750.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187750.sdf