CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16635_s0 (13061)

Formula C₁₅H₃₀O₄

MW 274.4

InChIKey ARIWANIATODDMH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 16

Unbranched_Chain 11

Chiral_Centers 1

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 3.54

logP 2.8037

PSA 66.76

MR 77.8276

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.86928

PM7_Total_Energy_ev -3430.22702

PM7_Electronic_Energy_ev -22211.89244

PM7_Dipole_Debye 2.06891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.626

PM7_LUMO_Energy_ev 0.994

PM7_COSMO_Area_square_ang 370.77

PM7_COSMO_Volue_cubic_ang 378.68

PM7_Electron_Affinity_ev -0.994

PM7_Ionization_Energy_ev 10.626

PM7_Energy_Gap_ev 11.62

PM7_Global_Hardness_ev 5.81

PM7_Global_Softness_ev 0.1721170395869191

PM7_Chemical_Potential_ev -4.816

PM7_Electronigativity_ev 4.816

PM7_Back_Donation_Energy_ev -1.4525

PM7_Electrophilicity_ev 1.9960289156626505

OPENEYE_Name [(2~{S})-2,3-dihydroxypropyl] dodecanoate

SMILES C(=O)(CCCCCCCCCCC)OCC(CO)O

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

InChI 1/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3

InChI_3D 1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3/t14-/m0/s1

AuxInfo 1/0/N:2,4,6,8,10,12,11,9,7,5,3,13,14,15,1,17,18,16,19/rA:49cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;;;s13s14;d1;s13;s15;s1s14;s2;s2;s2;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;s17;s18;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;1,3.4641,0;0,1.7321,0;.5,2.5981,0;1,0,0;1.5,4.3301,0;1.366,2.0981,0;-.5,.866,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;1.25,4.7631,0;1.799,2.3481,0;

Duplicates DB16635_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16635_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16635_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16635_s0.sdf

Formula	C₁₅H₃₀O₄
MW	274.4
InChIKey	ARIWANIATODDMH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	16
Unbranched_Chain	11
Chiral_Centers	1
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	3.54
logP	2.8037
PSA	66.76
MR	77.8276
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.86928
PM7_Total_Energy_ev	-3430.22702
PM7_Electronic_Energy_ev	-22211.89244
PM7_Dipole_Debye	2.06891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.626
PM7_LUMO_Energy_ev	0.994
PM7_COSMO_Area_square_ang	370.77
PM7_COSMO_Volue_cubic_ang	378.68
PM7_Electron_Affinity_ev	-0.994
PM7_Ionization_Energy_ev	10.626
PM7_Energy_Gap_ev	11.62
PM7_Global_Hardness_ev	5.81
PM7_Global_Softness_ev	0.1721170395869191
PM7_Chemical_Potential_ev	-4.816
PM7_Electronigativity_ev	4.816
PM7_Back_Donation_Energy_ev	-1.4525
PM7_Electrophilicity_ev	1.9960289156626505
OPENEYE_Name	[(2~{S})-2,3-dihydroxypropyl] dodecanoate
SMILES	C(=O)(CCCCCCCCCCC)OCC(CO)O
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@H](CO)O
InChI	1/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3
InChI_3D	1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3/t14-/m0/s1
AuxInfo	1/0/N:2,4,6,8,10,12,11,9,7,5,3,13,14,15,1,17,18,16,19/rA:49cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;;;s13s14;d1;s13;s15;s1s14;s2;s2;s2;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;s17;s18;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;1,3.4641,0;0,1.7321,0;.5,2.5981,0;1,0,0;1.5,4.3301,0;1.366,2.0981,0;-.5,.866,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;1.25,4.7631,0;1.799,2.3481,0;
Duplicates	DB16635_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16635_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16635_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16635_s0.sdf