CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183002 (97888)

Formula C₁₉H₃₀O₂

MW 290.44

InChIKey BIRKCHKCDPCDEG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 5.5249

PSA 26.3

MR 92.836

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.86515

PM7_Total_Energy_ev -3328.76275

PM7_Electronic_Energy_ev -26397.88774

PM7_Dipole_Debye 1.84299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev 1.119

PM7_COSMO_Area_square_ang 347.58

PM7_COSMO_Volue_cubic_ang 440.98

PM7_Electron_Affinity_ev -1.119

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 10.458

PM7_Global_Hardness_ev 5.229

PM7_Global_Softness_ev 0.19124115509657677

PM7_Chemical_Potential_ev -4.11

PM7_Electronigativity_ev 4.11

PM7_Back_Donation_Energy_ev -1.30725

PM7_Electrophilicity_ev 1.6152323580034424

OPENEYE_Name methyl (6~{E},9~{E},12~{E},15~{E})-octadeca-6,9,12,15-tetraenoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC

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

InChI 1/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11,13-14H,3,6,9,12,15-18H2,1-2H3

InChI_3D 1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11,13-14H,3,6,9,12,15-18H2,1-2H3/b5-4+,8-7+,11-10+,14-13+

AuxInfo 1/0/N:10,11,15,7,5,13,3,1,12,2,4,14,6,8,16,18,19,17,9,20,21/rA:51nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7s10;s8;s9;s16;s17s18;d9;s9s11;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;4,5.1962,0;-2,-3.4641,0;5.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;0,5.1962,0;3,5.1962,0;1,5.1962,0;2,5.1962,0;4.5,6.0622,0;4.5,4.3301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-1.25,5.6292,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;5.5,3.8301,0;5.5,4.8301,0;6,4.3301,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;0,4.6962,0;0,5.6962,0;3,5.6962,0;3,4.6962,0;1,4.6962,0;1,5.6962,0;2,5.6962,0;2,4.6962,0;

Duplicates ChEBI183002

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183002.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183002.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183002.sdf

Formula	C₁₉H₃₀O₂
MW	290.44
InChIKey	BIRKCHKCDPCDEG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	5.5249
PSA	26.3
MR	92.836
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.86515
PM7_Total_Energy_ev	-3328.76275
PM7_Electronic_Energy_ev	-26397.88774
PM7_Dipole_Debye	1.84299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	1.119
PM7_COSMO_Area_square_ang	347.58
PM7_COSMO_Volue_cubic_ang	440.98
PM7_Electron_Affinity_ev	-1.119
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	10.458
PM7_Global_Hardness_ev	5.229
PM7_Global_Softness_ev	0.19124115509657677
PM7_Chemical_Potential_ev	-4.11
PM7_Electronigativity_ev	4.11
PM7_Back_Donation_Energy_ev	-1.30725
PM7_Electrophilicity_ev	1.6152323580034424
OPENEYE_Name	methyl (6~{E},9~{E},12~{E},15~{E})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC
Canonical_SMILES	CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC
InChI	1/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11,13-14H,3,6,9,12,15-18H2,1-2H3
InChI_3D	1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11,13-14H,3,6,9,12,15-18H2,1-2H3/b5-4+,8-7+,11-10+,14-13+
AuxInfo	1/0/N:10,11,15,7,5,13,3,1,12,2,4,14,6,8,16,18,19,17,9,20,21/rA:51nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7s10;s8;s9;s16;s17s18;d9;s9s11;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;4,5.1962,0;-2,-3.4641,0;5.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;0,5.1962,0;3,5.1962,0;1,5.1962,0;2,5.1962,0;4.5,6.0622,0;4.5,4.3301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-1.25,5.6292,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;5.5,3.8301,0;5.5,4.8301,0;6,4.3301,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;0,4.6962,0;0,5.6962,0;3,5.6962,0;3,4.6962,0;1,4.6962,0;1,5.6962,0;2,5.6962,0;2,4.6962,0;
Duplicates	ChEBI183002
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183002.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183002.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183002.sdf