CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192222_s0 (105873)

Formula C₁₆H₃₂O₄

MW 288.43

InChIKey CLTNIBHYQHNLAB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 3.0497

PSA 66.76

MR 82.6346

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.31753

PM7_Total_Energy_ev -3580.14648

PM7_Electronic_Energy_ev -24125.09669

PM7_Dipole_Debye 2.05431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.623

PM7_LUMO_Energy_ev 0.999

PM7_COSMO_Area_square_ang 384.86

PM7_COSMO_Volue_cubic_ang 401.47

PM7_Electron_Affinity_ev -0.999

PM7_Ionization_Energy_ev 10.623

PM7_Energy_Gap_ev 11.622

PM7_Global_Hardness_ev 5.811

PM7_Global_Softness_ev 0.17208742040956806

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -1.45275

PM7_Electrophilicity_ev 1.9923717088280846

OPENEYE_Name [(2~{R})-2,3-dihydroxypropyl] (10~{R})-10-methyldodecanoate

SMILES C(=O)(CCCCCCCCC(C)CC)OCC(CO)O

Canonical_SMILES CC[C@H](CCCCCCCCC(=O)OC[C@@H](CO)O)C

InChI 1/C16H32O4/c1-3-14(2)10-8-6-4-5-7-9-11-16(19)20-13-15(18)12-17/h14-15,17-18H,3-13H2,1-2H3

InChI_3D 1S/C16H32O4/c1-3-14(2)10-8-6-4-5-7-9-11-16(19)20-13-15(18)12-17/h14-15,17-18H,3-13H2,1-2H3/t14-,15-/m1/s1

AuxInfo 1/0/N:2,3,5,9,8,10,7,11,6,12,4,13,14,15,16,1,18,19,17,20/rA:52cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;;;s3s5s12;s13s14;d1;s13;s16;s1s14;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s19;/rC:;-5.866,-8.1603,0;-5.7321,-5.9282,0;-.5,-.866,0;-5.366,-7.2942,0;-1.366,-.366,0;-1.866,-1.2321,0;-2.366,-2.0981,0;-2.866,-2.9641,0;-3.366,-3.8301,0;-3.866,-4.6962,0;-4.366,-5.5622,0;1,3.4641,0;0,1.7321,0;-4.866,-6.4282,0;.5,2.5981,0;1,0,0;1.5,4.3301,0;1.366,2.0981,0;-.5,.866,0;-6.299,-7.9103,0;-5.433,-8.4103,0;-6.116,-8.5933,0;-5.4821,-5.4952,0;-5.9821,-6.3612,0;-6.1651,-5.6782,0;-.067,-1.116,0;-.75,-1.299,0;-4.933,-7.5442,0;-5.799,-7.0442,0;-1.799,-.116,0;-1.116,.067,0;-1.433,-1.4821,0;-2.299,-.9821,0;-2.799,-1.8481,0;-1.933,-2.3481,0;-3.299,-2.7141,0;-2.433,-3.2141,0;-3.799,-3.5801,0;-2.933,-4.0801,0;-4.299,-4.4462,0;-3.433,-4.9462,0;-4.799,-5.3122,0;-3.933,-5.8122,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;-4.433,-6.6782,0;.067,2.8481,0;1.25,4.7631,0;1.799,2.3481,0;

Duplicates ChEBI192222_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192222_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192222_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192222_s0.sdf

Formula	C₁₆H₃₂O₄
MW	288.43
InChIKey	CLTNIBHYQHNLAB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	3.0497
PSA	66.76
MR	82.6346
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.31753
PM7_Total_Energy_ev	-3580.14648
PM7_Electronic_Energy_ev	-24125.09669
PM7_Dipole_Debye	2.05431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.623
PM7_LUMO_Energy_ev	0.999
PM7_COSMO_Area_square_ang	384.86
PM7_COSMO_Volue_cubic_ang	401.47
PM7_Electron_Affinity_ev	-0.999
PM7_Ionization_Energy_ev	10.623
PM7_Energy_Gap_ev	11.622
PM7_Global_Hardness_ev	5.811
PM7_Global_Softness_ev	0.17208742040956806
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-1.45275
PM7_Electrophilicity_ev	1.9923717088280846
OPENEYE_Name	[(2~{R})-2,3-dihydroxypropyl] (10~{R})-10-methyldodecanoate
SMILES	C(=O)(CCCCCCCCC(C)CC)OCC(CO)O
Canonical_SMILES	CC[C@H](CCCCCCCCC(=O)OC[C@@H](CO)O)C
InChI	1/C16H32O4/c1-3-14(2)10-8-6-4-5-7-9-11-16(19)20-13-15(18)12-17/h14-15,17-18H,3-13H2,1-2H3
InChI_3D	1S/C16H32O4/c1-3-14(2)10-8-6-4-5-7-9-11-16(19)20-13-15(18)12-17/h14-15,17-18H,3-13H2,1-2H3/t14-,15-/m1/s1
AuxInfo	1/0/N:2,3,5,9,8,10,7,11,6,12,4,13,14,15,16,1,18,19,17,20/rA:52cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;;;s3s5s12;s13s14;d1;s13;s16;s1s14;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s19;/rC:;-5.866,-8.1603,0;-5.7321,-5.9282,0;-.5,-.866,0;-5.366,-7.2942,0;-1.366,-.366,0;-1.866,-1.2321,0;-2.366,-2.0981,0;-2.866,-2.9641,0;-3.366,-3.8301,0;-3.866,-4.6962,0;-4.366,-5.5622,0;1,3.4641,0;0,1.7321,0;-4.866,-6.4282,0;.5,2.5981,0;1,0,0;1.5,4.3301,0;1.366,2.0981,0;-.5,.866,0;-6.299,-7.9103,0;-5.433,-8.4103,0;-6.116,-8.5933,0;-5.4821,-5.4952,0;-5.9821,-6.3612,0;-6.1651,-5.6782,0;-.067,-1.116,0;-.75,-1.299,0;-4.933,-7.5442,0;-5.799,-7.0442,0;-1.799,-.116,0;-1.116,.067,0;-1.433,-1.4821,0;-2.299,-.9821,0;-2.799,-1.8481,0;-1.933,-2.3481,0;-3.299,-2.7141,0;-2.433,-3.2141,0;-3.799,-3.5801,0;-2.933,-4.0801,0;-4.299,-4.4462,0;-3.433,-4.9462,0;-4.799,-5.3122,0;-3.933,-5.8122,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;-4.433,-6.6782,0;.067,2.8481,0;1.25,4.7631,0;1.799,2.3481,0;
Duplicates	ChEBI192222_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192222_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192222_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192222_s0.sdf