CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192138 (105799)

Formula C₁₉H₃₀O₂

MW 290.44

InChIKey GRSHNQARIXQRDQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 11

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 6.88

logP 5.8213

PSA 26.3

MR 90.977

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.19675

PM7_Total_Energy_ev -3330.76828

PM7_Electronic_Energy_ev -23290.84942

PM7_Dipole_Debye 1.26913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.353

PM7_LUMO_Energy_ev 0.096

PM7_COSMO_Area_square_ang 391.26

PM7_COSMO_Volue_cubic_ang 406.24

PM7_Electron_Affinity_ev -0.096

PM7_Ionization_Energy_ev 9.353

PM7_Energy_Gap_ev 9.449

PM7_Global_Hardness_ev 4.7245

PM7_Global_Softness_ev 0.21166260979997883

PM7_Chemical_Potential_ev -4.6285

PM7_Electronigativity_ev 4.6285

PM7_Back_Donation_Energy_ev -1.181125

PM7_Electrophilicity_ev 2.2672253413059584

OPENEYE_Name p-tolyl dodecanoate

SMILES c1cc(ccc1C)OC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)Oc1ccc(cc1)C

InChI 1/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-19(20)21-18-15-13-17(2)14-16-18/h13-16H,3-12H2,1-2H3

InChI_3D 1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-19(20)21-18-15-13-17(2)14-16-18/h13-16H,3-12H2,1-2H3

AuxInfo 1/0/N:9,8,11,13,15,17,19,18,16,14,12,10,1,2,3,4,5,6,7,20,21/E:(13,14)(15,16)/rA:51nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;d7;s6s7;s1;s2;s3;s4;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:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.2604,0;0,-1,0;-10.3923,-1.2396,0;-1.7321,3.7604,0;-9.5263,-.7396,0;-2.5981,3.2604,0;-8.6603,-.2396,0;-3.4641,2.7604,0;-7.7942,.2604,0;-4.3301,2.2604,0;-6.9282,.7604,0;-5.1962,1.7604,0;-6.0622,1.2604,0;-.866,5.2604,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-10.6423,-.8066,0;-10.1423,-1.6726,0;-10.8253,-1.4896,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-9.2763,-1.1726,0;-9.7763,-.3066,0;-2.8481,3.6934,0;-2.3481,2.8274,0;-8.4103,-.6726,0;-8.9103,.1934,0;-3.7141,3.1934,0;-3.2141,2.3274,0;-7.5442,-.1726,0;-8.0442,.6934,0;-4.5801,2.6934,0;-4.0801,1.8274,0;-6.6782,.3274,0;-7.1782,1.1934,0;-5.4462,2.1934,0;-4.9462,1.3274,0;-5.8122,.8274,0;-6.3122,1.6934,0;

Duplicates ChEBI192138

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192138.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192138.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192138.sdf

Formula	C₁₉H₃₀O₂
MW	290.44
InChIKey	GRSHNQARIXQRDQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	11
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	6.88
logP	5.8213
PSA	26.3
MR	90.977
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.19675
PM7_Total_Energy_ev	-3330.76828
PM7_Electronic_Energy_ev	-23290.84942
PM7_Dipole_Debye	1.26913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.353
PM7_LUMO_Energy_ev	0.096
PM7_COSMO_Area_square_ang	391.26
PM7_COSMO_Volue_cubic_ang	406.24
PM7_Electron_Affinity_ev	-0.096
PM7_Ionization_Energy_ev	9.353
PM7_Energy_Gap_ev	9.449
PM7_Global_Hardness_ev	4.7245
PM7_Global_Softness_ev	0.21166260979997883
PM7_Chemical_Potential_ev	-4.6285
PM7_Electronigativity_ev	4.6285
PM7_Back_Donation_Energy_ev	-1.181125
PM7_Electrophilicity_ev	2.2672253413059584
OPENEYE_Name	p-tolyl dodecanoate
SMILES	c1cc(ccc1C)OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)Oc1ccc(cc1)C
InChI	1/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-19(20)21-18-15-13-17(2)14-16-18/h13-16H,3-12H2,1-2H3
InChI_3D	1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-19(20)21-18-15-13-17(2)14-16-18/h13-16H,3-12H2,1-2H3
AuxInfo	1/0/N:9,8,11,13,15,17,19,18,16,14,12,10,1,2,3,4,5,6,7,20,21/E:(13,14)(15,16)/rA:51nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;d7;s6s7;s1;s2;s3;s4;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:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.2604,0;0,-1,0;-10.3923,-1.2396,0;-1.7321,3.7604,0;-9.5263,-.7396,0;-2.5981,3.2604,0;-8.6603,-.2396,0;-3.4641,2.7604,0;-7.7942,.2604,0;-4.3301,2.2604,0;-6.9282,.7604,0;-5.1962,1.7604,0;-6.0622,1.2604,0;-.866,5.2604,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-10.6423,-.8066,0;-10.1423,-1.6726,0;-10.8253,-1.4896,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-9.2763,-1.1726,0;-9.7763,-.3066,0;-2.8481,3.6934,0;-2.3481,2.8274,0;-8.4103,-.6726,0;-8.9103,.1934,0;-3.7141,3.1934,0;-3.2141,2.3274,0;-7.5442,-.1726,0;-8.0442,.6934,0;-4.5801,2.6934,0;-4.0801,1.8274,0;-6.6782,.3274,0;-7.1782,1.1934,0;-5.4462,2.1934,0;-4.9462,1.3274,0;-5.8122,.8274,0;-6.3122,1.6934,0;
Duplicates	ChEBI192138
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192138.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192138.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192138.sdf