CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183573 (98379)

Formula C₁₉H₃₄O₃

MW 310.48

InChIKey WRXGTVUDZZBNPN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 16

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.66

logP 4.9437

PSA 46.53

MR 94.9458

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.71799

PM7_Total_Energy_ev -3679.55538

PM7_Electronic_Energy_ev -26202.03701

PM7_Dipole_Debye 3.0149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev 0.239

PM7_COSMO_Area_square_ang 426.3

PM7_COSMO_Volue_cubic_ang 443.26

PM7_Electron_Affinity_ev -0.239

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 9.172

PM7_Global_Hardness_ev 4.586

PM7_Global_Softness_ev 0.21805494984736154

PM7_Chemical_Potential_ev -4.347

PM7_Electronigativity_ev 4.347

PM7_Back_Donation_Energy_ev -1.1465

PM7_Electrophilicity_ev 2.0602277583951154

OPENEYE_Name methyl (9~{R},10~{E},12~{E})-9-hydroxyoctadeca-10,12-dienoate

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

Canonical_SMILES CCCCC/C=C/C=C/[C@@H](CCCCCCCC(=O)OC)O

InChI 1/C19H34O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h7,9,12,15,18,20H,3-6,8,10-11,13-14,16-17H2,1-2H3

InChI_3D 1S/C19H34O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h7,9,12,15,18,20H,3-6,8,10-11,13-14,16-17H2,1-2H3/b9-7+,15-12+/t18-/m0/s1

AuxInfo 1/0/N:6,7,10,13,11,8,3,15,1,16,14,2,17,12,4,18,9,19,5,21,20,22/rA:56cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;s3;s5;s6;s8;s9;s10s11;s12;s14;s15;s16;s17;s4s18;d5;s19;s5s7;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-4.5,-9.5263,0;2,5.1962,0;-4.5,-11.2583,0;0,1.7321,0;-4,-8.6603,0;1.5,4.3301,0;.5,2.5981,0;-3.5,-7.7942,0;1,3.4641,0;-3,-6.9282,0;-2.5,-6.0622,0;-2,-5.1962,0;-1.5,-4.3301,0;-1,-3.4641,0;-.5,-2.5981,0;-5.5,-9.5263,0;.366,-3.0981,0;-4,-10.3923,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;-4.067,-11.5083,0;-4.933,-11.0083,0;-4.75,-11.6913,0;-.433,1.9821,0;.433,1.4821,0;-4.433,-8.4103,0;-3.567,-8.9103,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;-3.933,-7.5442,0;-3.067,-8.0442,0;1.433,3.2141,0;.567,3.7141,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-1.433,-3.2141,0;-.567,-3.7141,0;-.933,-2.3481,0;.799,-2.8481,0;

Duplicates ChEBI183573

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183573.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183573.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183573.sdf

Formula	C₁₉H₃₄O₃
MW	310.48
InChIKey	WRXGTVUDZZBNPN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	16
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.66
logP	4.9437
PSA	46.53
MR	94.9458
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.71799
PM7_Total_Energy_ev	-3679.55538
PM7_Electronic_Energy_ev	-26202.03701
PM7_Dipole_Debye	3.0149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	0.239
PM7_COSMO_Area_square_ang	426.3
PM7_COSMO_Volue_cubic_ang	443.26
PM7_Electron_Affinity_ev	-0.239
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	9.172
PM7_Global_Hardness_ev	4.586
PM7_Global_Softness_ev	0.21805494984736154
PM7_Chemical_Potential_ev	-4.347
PM7_Electronigativity_ev	4.347
PM7_Back_Donation_Energy_ev	-1.1465
PM7_Electrophilicity_ev	2.0602277583951154
OPENEYE_Name	methyl (9~{R},10~{E},12~{E})-9-hydroxyoctadeca-10,12-dienoate
SMILES	C(=CCCCCC)C=CC(CCCCCCCC(=O)OC)O
Canonical_SMILES	CCCCC/C=C/C=C/[C@@H](CCCCCCCC(=O)OC)O
InChI	1/C19H34O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h7,9,12,15,18,20H,3-6,8,10-11,13-14,16-17H2,1-2H3
InChI_3D	1S/C19H34O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h7,9,12,15,18,20H,3-6,8,10-11,13-14,16-17H2,1-2H3/b9-7+,15-12+/t18-/m0/s1
AuxInfo	1/0/N:6,7,10,13,11,8,3,15,1,16,14,2,17,12,4,18,9,19,5,21,20,22/rA:56cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;s3;s5;s6;s8;s9;s10s11;s12;s14;s15;s16;s17;s4s18;d5;s19;s5s7;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-4.5,-9.5263,0;2,5.1962,0;-4.5,-11.2583,0;0,1.7321,0;-4,-8.6603,0;1.5,4.3301,0;.5,2.5981,0;-3.5,-7.7942,0;1,3.4641,0;-3,-6.9282,0;-2.5,-6.0622,0;-2,-5.1962,0;-1.5,-4.3301,0;-1,-3.4641,0;-.5,-2.5981,0;-5.5,-9.5263,0;.366,-3.0981,0;-4,-10.3923,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;-4.067,-11.5083,0;-4.933,-11.0083,0;-4.75,-11.6913,0;-.433,1.9821,0;.433,1.4821,0;-4.433,-8.4103,0;-3.567,-8.9103,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;-3.933,-7.5442,0;-3.067,-8.0442,0;1.433,3.2141,0;.567,3.7141,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-1.433,-3.2141,0;-.567,-3.7141,0;-.933,-2.3481,0;.799,-2.8481,0;
Duplicates	ChEBI183573
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183573.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183573.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183573.sdf