CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180185 (96092)

Formula C₁₈H₃₀O₂

MW 278.43

InChIKey RTILLKWKMLNKLK-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 14

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 5.6605

PSA 37.3

MR 88.9898

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.49531

PM7_Total_Energy_ev -3206.95745

PM7_Electronic_Energy_ev -24218.86883

PM7_Dipole_Debye 1.50997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev 0.203

PM7_COSMO_Area_square_ang 347.73

PM7_COSMO_Volue_cubic_ang 415.49

PM7_Electron_Affinity_ev -0.203

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 9.191

PM7_Global_Hardness_ev 4.5955

PM7_Global_Softness_ev 0.2176041780002176

PM7_Chemical_Potential_ev -4.3925

PM7_Electronigativity_ev 4.3925

PM7_Back_Donation_Energy_ev -1.148875

PM7_Electrophilicity_ev 2.0992336252856054

OPENEYE_Name (7~{Z},9~{Z},12~{Z})-octadeca-7,9,12-trienoic acid

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

Canonical_SMILES CCCCC/C=CC/C=CC=C/CCCCCC(=O)O

InChI 1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-12H,2-5,8,13-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-12H,2-5,8,13-17H2,1H3,(H,19,20)/b7-6-,10-9-,12-11-

AuxInfo 1/1/N:8,13,17,15,11,6,5,9,3,1,2,4,10,14,18,16,12,7,19,20/E:(19,20)/F:8,13,17,15,11,6,5,9,3,1,2,4,10,14,18,16,12,7,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;s3s5;s4;s6;s7;s8;s10;s11;s12;s13s15;s14s16;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,1.866,0;-2.366,2.366,0;-3,-6.9282,0;-2.366,7.366,0;-1.5,.866,0;-.5,-2.5981,0;-2.366,3.366,0;-2.5,-6.0622,0;-2.366,6.366,0;-1,-3.4641,0;-2.366,4.366,0;-2,-5.1962,0;-2.366,5.366,0;-1.5,-4.3301,0;-4,-6.9282,0;-2.5,-7.7942,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-1.067,2.116,0;-2.799,2.116,0;-1.866,7.366,0;-2.866,7.366,0;-2.366,7.866,0;-1.5,.366,0;-2,.866,0;-.067,-2.8481,0;-.933,-2.3481,0;-1.866,3.366,0;-2.866,3.366,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.866,6.366,0;-1.866,6.366,0;-.567,-3.7141,0;-1.433,-3.2141,0;-1.866,4.366,0;-2.866,4.366,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-2.866,5.366,0;-1.866,5.366,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-2.75,-8.2272,0;

Duplicates ChEBI180185;ChEBI180186

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180185.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180185.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180185.sdf

Formula	C₁₈H₃₀O₂
MW	278.43
InChIKey	RTILLKWKMLNKLK-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	14
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	5.6605
PSA	37.3
MR	88.9898
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.49531
PM7_Total_Energy_ev	-3206.95745
PM7_Electronic_Energy_ev	-24218.86883
PM7_Dipole_Debye	1.50997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	0.203
PM7_COSMO_Area_square_ang	347.73
PM7_COSMO_Volue_cubic_ang	415.49
PM7_Electron_Affinity_ev	-0.203
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	9.191
PM7_Global_Hardness_ev	4.5955
PM7_Global_Softness_ev	0.2176041780002176
PM7_Chemical_Potential_ev	-4.3925
PM7_Electronigativity_ev	4.3925
PM7_Back_Donation_Energy_ev	-1.148875
PM7_Electrophilicity_ev	2.0992336252856054
OPENEYE_Name	(7~{Z},9~{Z},12~{Z})-octadeca-7,9,12-trienoic acid
SMILES	C(=CCC=CCCCCC)C=CCCCCCC(=O)O
Canonical_SMILES	CCCCC/C=CC/C=CC=C/CCCCCC(=O)O
InChI	1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-12H,2-5,8,13-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-12H,2-5,8,13-17H2,1H3,(H,19,20)/b7-6-,10-9-,12-11-
AuxInfo	1/1/N:8,13,17,15,11,6,5,9,3,1,2,4,10,14,18,16,12,7,19,20/E:(19,20)/F:8,13,17,15,11,6,5,9,3,1,2,4,10,14,18,16,12,7,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;s3s5;s4;s6;s7;s8;s10;s11;s12;s13s15;s14s16;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,1.866,0;-2.366,2.366,0;-3,-6.9282,0;-2.366,7.366,0;-1.5,.866,0;-.5,-2.5981,0;-2.366,3.366,0;-2.5,-6.0622,0;-2.366,6.366,0;-1,-3.4641,0;-2.366,4.366,0;-2,-5.1962,0;-2.366,5.366,0;-1.5,-4.3301,0;-4,-6.9282,0;-2.5,-7.7942,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-1.067,2.116,0;-2.799,2.116,0;-1.866,7.366,0;-2.866,7.366,0;-2.366,7.866,0;-1.5,.366,0;-2,.866,0;-.067,-2.8481,0;-.933,-2.3481,0;-1.866,3.366,0;-2.866,3.366,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.866,6.366,0;-1.866,6.366,0;-.567,-3.7141,0;-1.433,-3.2141,0;-1.866,4.366,0;-2.866,4.366,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-2.866,5.366,0;-1.866,5.366,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-2.75,-8.2272,0;
Duplicates	ChEBI180185;ChEBI180186
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180185.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180185.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180185.sdf