CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27542 (7665)

Formula C₁₉H₃₆O₂

MW 296.49

InChIKey QYDYPVFESGNLHU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 16

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 6.85

logP 6.1969

PSA 26.3

MR 94.258

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.06556

PM7_Total_Energy_ev -3411.86926

PM7_Electronic_Energy_ev -27976.74356

PM7_Dipole_Debye 2.04618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.43

PM7_LUMO_Energy_ev 1.092

PM7_COSMO_Area_square_ang 375.08

PM7_COSMO_Volue_cubic_ang 448.86

PM7_Electron_Affinity_ev -1.092

PM7_Ionization_Energy_ev 9.43

PM7_Energy_Gap_ev 10.522

PM7_Global_Hardness_ev 5.261

PM7_Global_Softness_ev 0.19007793195210035

PM7_Chemical_Potential_ev -4.169

PM7_Electronigativity_ev 4.169

PM7_Back_Donation_Energy_ev -1.31525

PM7_Electrophilicity_ev 1.6518305455236646

OPENEYE_Name methyl (~{Z})-octadec-9-enoate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC

InChI 1/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3

InChI_3D 1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-

AuxInfo 1/0/N:4,5,9,13,17,19,15,11,7,2,1,6,10,14,18,16,12,8,3,20,21/rA:57nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14s16;s15s17;d3;s3s5;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;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;s19;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-4,8.6603,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-5,6.9282,0;-3.5,7.7942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-3.567,8.9103,0;-4.433,8.4103,0;-4.25,9.0933,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-3.933,5.8122,0;-3.067,6.3122,0;-7.5,-.366,0;-7.5,-1.366,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-3.433,4.9462,0;-2.567,5.4462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-5.5,-.366,0;-5.5,-1.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.5,-1.366,0;-4.5,-.366,0;

Duplicates ChEBI27542;ChEBI177481

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27542.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27542.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27542.sdf

Formula	C₁₉H₃₆O₂
MW	296.49
InChIKey	QYDYPVFESGNLHU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	16
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	6.85
logP	6.1969
PSA	26.3
MR	94.258
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.06556
PM7_Total_Energy_ev	-3411.86926
PM7_Electronic_Energy_ev	-27976.74356
PM7_Dipole_Debye	2.04618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.43
PM7_LUMO_Energy_ev	1.092
PM7_COSMO_Area_square_ang	375.08
PM7_COSMO_Volue_cubic_ang	448.86
PM7_Electron_Affinity_ev	-1.092
PM7_Ionization_Energy_ev	9.43
PM7_Energy_Gap_ev	10.522
PM7_Global_Hardness_ev	5.261
PM7_Global_Softness_ev	0.19007793195210035
PM7_Chemical_Potential_ev	-4.169
PM7_Electronigativity_ev	4.169
PM7_Back_Donation_Energy_ev	-1.31525
PM7_Electrophilicity_ev	1.6518305455236646
OPENEYE_Name	methyl (~{Z})-octadec-9-enoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC
InChI	1/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3
InChI_3D	1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-
AuxInfo	1/0/N:4,5,9,13,17,19,15,11,7,2,1,6,10,14,18,16,12,8,3,20,21/rA:57nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14s16;s15s17;d3;s3s5;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;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;s19;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-4,8.6603,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-5,6.9282,0;-3.5,7.7942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-3.567,8.9103,0;-4.433,8.4103,0;-4.25,9.0933,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-3.933,5.8122,0;-3.067,6.3122,0;-7.5,-.366,0;-7.5,-1.366,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-3.433,4.9462,0;-2.567,5.4462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-5.5,-.366,0;-5.5,-1.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.5,-1.366,0;-4.5,-.366,0;
Duplicates	ChEBI27542;ChEBI177481
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27542.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27542.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27542.sdf