CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06801_s0 (6120)

Formula C₁₁H₂₂O₄

MW 218.29

InChIKey GHBFNMLVSPCDGN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 12

Unbranched_Chain 7

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 1.56

logP 1.2433

PSA 66.76

MR 58.5996

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.89726

PM7_Total_Energy_ev -2830.38436

PM7_Electronic_Energy_ev -16429.03396

PM7_Dipole_Debye 2.0843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.625

PM7_LUMO_Energy_ev 0.996

PM7_COSMO_Area_square_ang 290.38

PM7_COSMO_Volue_cubic_ang 292.46

PM7_Electron_Affinity_ev -0.996

PM7_Ionization_Energy_ev 10.625

PM7_Energy_Gap_ev 11.621

PM7_Global_Hardness_ev 5.8105

PM7_Global_Softness_ev 0.17210222872386197

PM7_Chemical_Potential_ev -4.8145

PM7_Electronigativity_ev 4.8145

PM7_Back_Donation_Energy_ev -1.452625

PM7_Electrophilicity_ev 1.9946140822648653

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

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

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

InChI 1/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3

InChI_3D 1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3/t10-/m1/s1

AuxInfo 1/0/N:2,4,6,8,7,5,3,9,10,11,1,13,14,12,15/rA:37cCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;;;s9s10;d1;s9;s11;s1s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;/rC:;-5.6962,2.134,0;-.5,-.866,0;-4.8301,1.634,0;-1.366,-.366,0;-3.9641,1.134,0;-2.2321,.134,0;-3.0981,.634,0;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;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-.75,-1.299,0;-.067,-1.116,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;.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 DB06801_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06801_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06801_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06801_s0.sdf

Formula	C₁₁H₂₂O₄
MW	218.29
InChIKey	GHBFNMLVSPCDGN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	12
Unbranched_Chain	7
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	1.56
logP	1.2433
PSA	66.76
MR	58.5996
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.89726
PM7_Total_Energy_ev	-2830.38436
PM7_Electronic_Energy_ev	-16429.03396
PM7_Dipole_Debye	2.0843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.625
PM7_LUMO_Energy_ev	0.996
PM7_COSMO_Area_square_ang	290.38
PM7_COSMO_Volue_cubic_ang	292.46
PM7_Electron_Affinity_ev	-0.996
PM7_Ionization_Energy_ev	10.625
PM7_Energy_Gap_ev	11.621
PM7_Global_Hardness_ev	5.8105
PM7_Global_Softness_ev	0.17210222872386197
PM7_Chemical_Potential_ev	-4.8145
PM7_Electronigativity_ev	4.8145
PM7_Back_Donation_Energy_ev	-1.452625
PM7_Electrophilicity_ev	1.9946140822648653
OPENEYE_Name	[(2~{R})-2,3-dihydroxypropyl] octanoate
SMILES	C(=O)(CCCCCCC)OCC(CO)O
Canonical_SMILES	CCCCCCCC(=O)OC[C@@H](CO)O
InChI	1/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3
InChI_3D	1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3/t10-/m1/s1
AuxInfo	1/0/N:2,4,6,8,7,5,3,9,10,11,1,13,14,12,15/rA:37cCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;;;s9s10;d1;s9;s11;s1s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;/rC:;-5.6962,2.134,0;-.5,-.866,0;-4.8301,1.634,0;-1.366,-.366,0;-3.9641,1.134,0;-2.2321,.134,0;-3.0981,.634,0;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;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-.75,-1.299,0;-.067,-1.116,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;.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	DB06801_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06801_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06801_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06801_s0.sdf