CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193215 (106586)

Formula C₁₉H₃₂O₂

MW 292.46

InChIKey KOJYENXGDXRGDK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 14

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 1

XLogP3 0

XLogP 6.36

logP 5.7489

PSA 26.3

MR 93.31

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.42782

PM7_Total_Energy_ev -3356.65038

PM7_Electronic_Energy_ev -23139.78586

PM7_Dipole_Debye 1.40689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev -0.206

PM7_COSMO_Area_square_ang 409.68

PM7_COSMO_Volue_cubic_ang 425.69

PM7_Electron_Affinity_ev 0.206

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -4.384

PM7_Electronigativity_ev 4.384

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 2.3000785064624223

OPENEYE_Name methyl (9~{Z},11~{E},13~{E})-octadeca-9,11,13-trienoate

SMILES C(=CC=CCCCCCCCC(=O)OC)C=CCCCC

Canonical_SMILES CCCC/C=C/C=C/C=CCCCCCCCC(=O)OC

InChI 1/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-11H,3-5,12-18H2,1-2H3

InChI_3D 1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-11H,3-5,12-18H2,1-2H3/b7-6+,9-8+,11-10-

AuxInfo 1/0/N:8,9,13,14,10,5,3,1,2,4,6,11,15,17,19,18,16,12,7,20,21/rA:53nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;;;s5;s6;s7;s8;s10s13;s11;s12;s15;s16;s17s18;d7;s7s9;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;3.5,-9.5263,0;4,1.732,0;5,-10.3923,0;1,1.7321,0;0,-3.4641,0;3,-8.6603,0;3,1.732,0;2,1.732,0;.5,-4.3301,0;2.5,-7.7942,0;1,-5.1962,0;2,-6.9282,0;1.5,-6.0622,0;3,-10.3923,0;4.5,-9.5263,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-.25,2.1651,0;-1,-2.5981,0;4,1.232,0;4,2.232,0;4.5,1.732,0;5.433,-10.1423,0;4.567,-10.6423,0;5.25,-10.8253,0;1,1.2321,0;1,2.2321,0;.433,-3.2141,0;-.433,-3.7141,0;2.567,-8.9103,0;3.433,-8.4103,0;3,2.232,0;3,1.232,0;2,1.232,0;2,2.232,0;.933,-4.0801,0;.067,-4.5801,0;2.067,-8.0442,0;2.933,-7.5442,0;1.433,-4.9462,0;.567,-5.4462,0;1.567,-7.1782,0;2.433,-6.6782,0;1.933,-5.8122,0;1.067,-6.3122,0;

Duplicates ChEBI193215

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193215.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193215.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193215.sdf

Formula	C₁₉H₃₂O₂
MW	292.46
InChIKey	KOJYENXGDXRGDK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	14
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	1
XLogP3	0
XLogP	6.36
logP	5.7489
PSA	26.3
MR	93.31
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.42782
PM7_Total_Energy_ev	-3356.65038
PM7_Electronic_Energy_ev	-23139.78586
PM7_Dipole_Debye	1.40689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	-0.206
PM7_COSMO_Area_square_ang	409.68
PM7_COSMO_Volue_cubic_ang	425.69
PM7_Electron_Affinity_ev	0.206
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-4.384
PM7_Electronigativity_ev	4.384
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	2.3000785064624223
OPENEYE_Name	methyl (9~{Z},11~{E},13~{E})-octadeca-9,11,13-trienoate
SMILES	C(=CC=CCCCCCCCC(=O)OC)C=CCCCC
Canonical_SMILES	CCCC/C=C/C=C/C=CCCCCCCCC(=O)OC
InChI	1/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-11H,3-5,12-18H2,1-2H3
InChI_3D	1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-11H,3-5,12-18H2,1-2H3/b7-6+,9-8+,11-10-
AuxInfo	1/0/N:8,9,13,14,10,5,3,1,2,4,6,11,15,17,19,18,16,12,7,20,21/rA:53nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;;;s5;s6;s7;s8;s10s13;s11;s12;s15;s16;s17s18;d7;s7s9;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;3.5,-9.5263,0;4,1.732,0;5,-10.3923,0;1,1.7321,0;0,-3.4641,0;3,-8.6603,0;3,1.732,0;2,1.732,0;.5,-4.3301,0;2.5,-7.7942,0;1,-5.1962,0;2,-6.9282,0;1.5,-6.0622,0;3,-10.3923,0;4.5,-9.5263,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-.25,2.1651,0;-1,-2.5981,0;4,1.232,0;4,2.232,0;4.5,1.732,0;5.433,-10.1423,0;4.567,-10.6423,0;5.25,-10.8253,0;1,1.2321,0;1,2.2321,0;.433,-3.2141,0;-.433,-3.7141,0;2.567,-8.9103,0;3.433,-8.4103,0;3,2.232,0;3,1.232,0;2,1.232,0;2,2.232,0;.933,-4.0801,0;.067,-4.5801,0;2.067,-8.0442,0;2.933,-7.5442,0;1.433,-4.9462,0;.567,-5.4462,0;1.567,-7.1782,0;2.433,-6.6782,0;1.933,-5.8122,0;1.067,-6.3122,0;
Duplicates	ChEBI193215
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193215.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193215.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193215.sdf