CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194437 (107663)

Formula C₁₈H₃₃O₃

MW 297.46

InChIKey BGKROBBCCGUUCF-WTYMHHOTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.13

logP 5.5115

PSA 54.37

MR 90.6118

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.96621

PM7_Total_Energy_ev -3546.16863

PM7_Electronic_Energy_ev -23882.07596

PM7_Dipole_Debye 48.43283

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.338

PM7_LUMO_Energy_ev 2.133

PM7_COSMO_Area_square_ang 410.53

PM7_COSMO_Volue_cubic_ang 426.88

PM7_Electron_Affinity_ev -2.133

PM7_Ionization_Energy_ev 4.338

PM7_Energy_Gap_ev 6.471

PM7_Global_Hardness_ev 3.2355

PM7_Global_Softness_ev 0.3090712409210323

PM7_Chemical_Potential_ev -1.1025

PM7_Electronigativity_ev 1.1025

PM7_Back_Donation_Energy_ev -0.808875

PM7_Electrophilicity_ev 0.18783901251738525

OPENEYE_Name 10-oxooctadecanoate

SMILES C(=O)(CCCCCCCC)CCCCCCCCC(=O)[O-]

Canonical_SMILES CCCCCCCCC(=O)CCCCCCCCC(=O)O

InChI 1/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21)/p-1/fC18H33O3/q-1

InChI_3D 1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21)

AuxInfo 1/1/N:3,7,11,15,16,17,18,12,13,14,8,9,10,4,5,6,1,2,20,19,21/E:(20,21)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s15;s13;s14s17;s2;d1;d2;s3;s3;s3;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;s18;/rC:;-4.5,7.7942,0;-4,-6.9282,0;-.5,-.866,0;-.5,.866,0;-4,6.9282,0;-3.5,-6.0622,0;-1,-1.7321,0;-1,1.7321,0;-3.5,6.0622,0;-3,-5.1962,0;-1.5,-2.5981,0;-1.5,2.5981,0;-3,5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-2,3.4641,0;-2.5,4.3301,0;-5.5,7.7942,0;1,0,0;-4,8.6603,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;

Duplicates ChEBI194437

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194437.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194437.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194437.sdf

Formula	C₁₈H₃₃O₃
MW	297.46
InChIKey	BGKROBBCCGUUCF-WTYMHHOTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.13
logP	5.5115
PSA	54.37
MR	90.6118
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.96621
PM7_Total_Energy_ev	-3546.16863
PM7_Electronic_Energy_ev	-23882.07596
PM7_Dipole_Debye	48.43283
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.338
PM7_LUMO_Energy_ev	2.133
PM7_COSMO_Area_square_ang	410.53
PM7_COSMO_Volue_cubic_ang	426.88
PM7_Electron_Affinity_ev	-2.133
PM7_Ionization_Energy_ev	4.338
PM7_Energy_Gap_ev	6.471
PM7_Global_Hardness_ev	3.2355
PM7_Global_Softness_ev	0.3090712409210323
PM7_Chemical_Potential_ev	-1.1025
PM7_Electronigativity_ev	1.1025
PM7_Back_Donation_Energy_ev	-0.808875
PM7_Electrophilicity_ev	0.18783901251738525
OPENEYE_Name	10-oxooctadecanoate
SMILES	C(=O)(CCCCCCCC)CCCCCCCCC(=O)[O-]
Canonical_SMILES	CCCCCCCCC(=O)CCCCCCCCC(=O)O
InChI	1/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21)/p-1/fC18H33O3/q-1
InChI_3D	1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21)
AuxInfo	1/1/N:3,7,11,15,16,17,18,12,13,14,8,9,10,4,5,6,1,2,20,19,21/E:(20,21)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s15;s13;s14s17;s2;d1;d2;s3;s3;s3;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;s18;/rC:;-4.5,7.7942,0;-4,-6.9282,0;-.5,-.866,0;-.5,.866,0;-4,6.9282,0;-3.5,-6.0622,0;-1,-1.7321,0;-1,1.7321,0;-3.5,6.0622,0;-3,-5.1962,0;-1.5,-2.5981,0;-1.5,2.5981,0;-3,5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-2,3.4641,0;-2.5,4.3301,0;-5.5,7.7942,0;1,0,0;-4,8.6603,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-3.567,7.1782,0;-4.433,6.6782,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;
Duplicates	ChEBI194437
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194437.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194437.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194437.sdf