CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190338_s0 (104411)

Formula C₁₉H₃₄O₃

MW 310.48

InChIKey ZVMLLPSSQZSZOA-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 11

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 -166.52699

PM7_Total_Energy_ev -3679.54776

PM7_Electronic_Energy_ev -27199.16743

PM7_Dipole_Debye 2.32425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev 0.101

PM7_COSMO_Area_square_ang 421.77

PM7_COSMO_Volue_cubic_ang 447.46

PM7_Electron_Affinity_ev -0.101

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 9.18

PM7_Global_Hardness_ev 4.59

PM7_Global_Softness_ev 0.2178649237472767

PM7_Chemical_Potential_ev -4.489

PM7_Electronigativity_ev 4.489

PM7_Back_Donation_Energy_ev -1.1475

PM7_Electrophilicity_ev 2.195111220043573

OPENEYE_Name methyl (9~{E},11~{E},13~{S})-13-hydroxyoctadeca-9,11-dienoate

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

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

InChI 1/C19H34O3/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2/h8,10,13,16,18,20H,3-7,9,11-12,14-15,17H2,1-2H3

InChI_3D 1S/C19H34O3/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2/h8,10,13,16,18,20H,3-7,9,11-12,14-15,17H2,1-2H3/b10-8+,16-13+/t18-/m0/s1

AuxInfo 1/0/N:6,7,10,13,11,8,14,3,16,1,15,17,2,12,18,4,9,19,5,21,20,22/rA:56cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;s3;s5;s6;s8;s9;s10;s11;s12;s14s15;s13;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;3.5,7.7942,0;6,-1.7321,0;3.5,9.5263,0;0,1.7321,0;3,6.9282,0;5,-1.7321,0;.5,2.5981,0;2.5,6.0622,0;4,-1.7321,0;1,3.4641,0;2,5.1962,0;1.5,4.3301,0;3,-1.7321,0;2,-1.7321,0;1,-1.7321,0;4.5,7.7942,0;1,-2.7321,0;3,8.6603,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;6,-2.2321,0;6,-1.2321,0;6.5,-1.7321,0;3.067,9.7763,0;3.933,9.2763,0;3.75,9.9593,0;-.433,1.9821,0;.433,1.4821,0;3.433,6.6782,0;2.567,7.1782,0;5,-1.2321,0;5,-2.2321,0;.067,2.8481,0;.933,2.3481,0;2.933,5.8122,0;2.067,6.3122,0;4,-1.2321,0;4,-2.2321,0;.567,3.7141,0;1.433,3.2141,0;2.433,4.9462,0;1.567,5.4462,0;1.067,4.5801,0;1.933,4.0801,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;1,-1.2321,0;.567,-2.9821,0;

Duplicates ChEBI190338_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190338_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190338_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190338_s0.sdf

Formula	C₁₉H₃₄O₃
MW	310.48
InChIKey	ZVMLLPSSQZSZOA-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	11
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	-166.52699
PM7_Total_Energy_ev	-3679.54776
PM7_Electronic_Energy_ev	-27199.16743
PM7_Dipole_Debye	2.32425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	0.101
PM7_COSMO_Area_square_ang	421.77
PM7_COSMO_Volue_cubic_ang	447.46
PM7_Electron_Affinity_ev	-0.101
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	9.18
PM7_Global_Hardness_ev	4.59
PM7_Global_Softness_ev	0.2178649237472767
PM7_Chemical_Potential_ev	-4.489
PM7_Electronigativity_ev	4.489
PM7_Back_Donation_Energy_ev	-1.1475
PM7_Electrophilicity_ev	2.195111220043573
OPENEYE_Name	methyl (9~{E},11~{E},13~{S})-13-hydroxyoctadeca-9,11-dienoate
SMILES	C(=CCCCCCCCC(=O)OC)C=CC(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](/C=C/C=C/CCCCCCCC(=O)OC)O
InChI	1/C19H34O3/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2/h8,10,13,16,18,20H,3-7,9,11-12,14-15,17H2,1-2H3
InChI_3D	1S/C19H34O3/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2/h8,10,13,16,18,20H,3-7,9,11-12,14-15,17H2,1-2H3/b10-8+,16-13+/t18-/m0/s1
AuxInfo	1/0/N:6,7,10,13,11,8,14,3,16,1,15,17,2,12,18,4,9,19,5,21,20,22/rA:56cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;s3;s5;s6;s8;s9;s10;s11;s12;s14s15;s13;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;3.5,7.7942,0;6,-1.7321,0;3.5,9.5263,0;0,1.7321,0;3,6.9282,0;5,-1.7321,0;.5,2.5981,0;2.5,6.0622,0;4,-1.7321,0;1,3.4641,0;2,5.1962,0;1.5,4.3301,0;3,-1.7321,0;2,-1.7321,0;1,-1.7321,0;4.5,7.7942,0;1,-2.7321,0;3,8.6603,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;6,-2.2321,0;6,-1.2321,0;6.5,-1.7321,0;3.067,9.7763,0;3.933,9.2763,0;3.75,9.9593,0;-.433,1.9821,0;.433,1.4821,0;3.433,6.6782,0;2.567,7.1782,0;5,-1.2321,0;5,-2.2321,0;.067,2.8481,0;.933,2.3481,0;2.933,5.8122,0;2.067,6.3122,0;4,-1.2321,0;4,-2.2321,0;.567,3.7141,0;1.433,3.2141,0;2.433,4.9462,0;1.567,5.4462,0;1.067,4.5801,0;1.933,4.0801,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;1,-1.2321,0;.567,-2.9821,0;
Duplicates	ChEBI190338_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190338_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190338_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190338_s0.sdf