CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179234 (95254)

Formula C₁₈H₃₄O₃

MW 298.46

InChIKey VVQWXWRLWZLELC-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 17

Unbranched_Chain 14

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 5.42

logP 5.5115

PSA 54.37

MR 90.6118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.82468

PM7_Total_Energy_ev -3558.31867

PM7_Electronic_Energy_ev -23992.0184

PM7_Dipole_Debye 1.62389

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.979

PM7_LUMO_Energy_ev 0.798

PM7_COSMO_Area_square_ang 412.7

PM7_COSMO_Volue_cubic_ang 427.92

PM7_Electron_Affinity_ev -0.798

PM7_Ionization_Energy_ev 9.979

PM7_Energy_Gap_ev 10.777

PM7_Global_Hardness_ev 5.3885

PM7_Global_Softness_ev 0.18558040270947387

PM7_Chemical_Potential_ev -4.5905

PM7_Electronigativity_ev 4.5905

PM7_Back_Donation_Energy_ev -1.347125

PM7_Electrophilicity_ev 1.955339171383502

OPENEYE_Name 16-oxooctadecanoic acid

SMILES C(=O)(CC)CCCCCCCCCCCCCCC(=O)O

Canonical_SMILES CCC(=O)CCCCCCCCCCCCCCC(=O)O

InChI 1/C18H34O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h2-16H2,1H3,(H,20,21)/f/h20H

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

AuxInfo 1/1/N:3,4,17,18,15,16,13,14,11,12,9,10,7,8,5,6,1,2,19,20,21/E:(20,21)/F:3,4,17,18,15,16,13,14,11,12,9,10,7,8,5,6,1,2,19,21,20/rA:55nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d1;d2;s2;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;s21;/rC:;-7.5,12.9904,0;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-7,12.1244,0;-1,1.7321,0;-6.5,11.2583,0;-1.5,2.5981,0;-6,10.3923,0;-2,3.4641,0;-5.5,9.5263,0;-2.5,4.3301,0;-5,8.6603,0;-3,5.1962,0;-4.5,7.7942,0;-3.5,6.0622,0;-4,6.9282,0;1,0,0;-7,13.8564,0;-8.5,12.9904,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-6.567,12.3744,0;-7.433,11.8744,0;-1.433,1.4821,0;-.567,1.9821,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.567,10.6423,0;-6.433,10.1423,0;-2.433,3.2141,0;-1.567,3.7141,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.567,8.9103,0;-5.433,8.4103,0;-3.433,4.9462,0;-2.567,5.4462,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.567,7.1782,0;-4.433,6.6782,0;-8.75,13.4234,0;

Duplicates ChEBI179234

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179234.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179234.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179234.sdf

Formula	C₁₈H₃₄O₃
MW	298.46
InChIKey	VVQWXWRLWZLELC-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	17
Unbranched_Chain	14
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	5.42
logP	5.5115
PSA	54.37
MR	90.6118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.82468
PM7_Total_Energy_ev	-3558.31867
PM7_Electronic_Energy_ev	-23992.0184
PM7_Dipole_Debye	1.62389
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.979
PM7_LUMO_Energy_ev	0.798
PM7_COSMO_Area_square_ang	412.7
PM7_COSMO_Volue_cubic_ang	427.92
PM7_Electron_Affinity_ev	-0.798
PM7_Ionization_Energy_ev	9.979
PM7_Energy_Gap_ev	10.777
PM7_Global_Hardness_ev	5.3885
PM7_Global_Softness_ev	0.18558040270947387
PM7_Chemical_Potential_ev	-4.5905
PM7_Electronigativity_ev	4.5905
PM7_Back_Donation_Energy_ev	-1.347125
PM7_Electrophilicity_ev	1.955339171383502
OPENEYE_Name	16-oxooctadecanoic acid
SMILES	C(=O)(CC)CCCCCCCCCCCCCCC(=O)O
Canonical_SMILES	CCC(=O)CCCCCCCCCCCCCCC(=O)O
InChI	1/C18H34O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h2-16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H34O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h2-16H2,1H3,(H,20,21)
AuxInfo	1/1/N:3,4,17,18,15,16,13,14,11,12,9,10,7,8,5,6,1,2,19,20,21/E:(20,21)/F:3,4,17,18,15,16,13,14,11,12,9,10,7,8,5,6,1,2,19,21,20/rA:55nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d1;d2;s2;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;s21;/rC:;-7.5,12.9904,0;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-7,12.1244,0;-1,1.7321,0;-6.5,11.2583,0;-1.5,2.5981,0;-6,10.3923,0;-2,3.4641,0;-5.5,9.5263,0;-2.5,4.3301,0;-5,8.6603,0;-3,5.1962,0;-4.5,7.7942,0;-3.5,6.0622,0;-4,6.9282,0;1,0,0;-7,13.8564,0;-8.5,12.9904,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-6.567,12.3744,0;-7.433,11.8744,0;-1.433,1.4821,0;-.567,1.9821,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.567,10.6423,0;-6.433,10.1423,0;-2.433,3.2141,0;-1.567,3.7141,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.567,8.9103,0;-5.433,8.4103,0;-3.433,4.9462,0;-2.567,5.4462,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.567,7.1782,0;-4.433,6.6782,0;-8.75,13.4234,0;
Duplicates	ChEBI179234
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179234.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179234.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179234.sdf