CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13171_s0 (10918)

Formula C₂₁H₄₀O₄

MW 356.54

InChIKey RZRNAYUHWVFMIP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 21

Unbranched_Chain 17

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 1

XLogP3 0

XLogP 5.44

logP 4.9203

PSA 66.76

MR 106.196

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.72223

PM7_Total_Energy_ev -4302.14009

PM7_Electronic_Energy_ev -36792.25953

PM7_Dipole_Debye 2.39176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.653

PM7_LUMO_Energy_ev 0.953

PM7_COSMO_Area_square_ang 431.47

PM7_COSMO_Volue_cubic_ang 524

PM7_Electron_Affinity_ev -0.953

PM7_Ionization_Energy_ev 9.653

PM7_Energy_Gap_ev 10.606

PM7_Global_Hardness_ev 5.303

PM7_Global_Softness_ev 0.18857250612860646

PM7_Chemical_Potential_ev -4.35

PM7_Electronigativity_ev 4.35

PM7_Back_Donation_Energy_ev -1.32575

PM7_Electrophilicity_ev 1.7841316236092777

OPENEYE_Name [(2~{R})-2,3-dihydroxypropyl] (~{Z})-octadec-9-enoate

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

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

InChI 1/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3

InChI_3D 1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m1/s1

AuxInfo 1/0/N:4,8,12,16,18,14,10,6,2,1,5,9,13,17,15,11,7,19,20,21,3,23,24,22,25/rA:65cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;;s19s20;d3;s19;s21;s3s20;s1;s2;s4;s4;s4;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;s20;s20;s21;s23;s24;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-.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;-6.5,9.5263,0;-5.5,7.7942,0;-6,8.6603,0;-3.5,7.7942,0;-7,10.3923,0;-5.134,9.1603,0;-5,6.9282,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.433,8.4103,0;-7.5,10.3923,0;-5.134,9.6603,0;

Duplicates DB13171_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13171_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13171_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13171_s0.sdf

Formula	C₂₁H₄₀O₄
MW	356.54
InChIKey	RZRNAYUHWVFMIP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	21
Unbranched_Chain	17
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	1
XLogP3	0
XLogP	5.44
logP	4.9203
PSA	66.76
MR	106.196
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.72223
PM7_Total_Energy_ev	-4302.14009
PM7_Electronic_Energy_ev	-36792.25953
PM7_Dipole_Debye	2.39176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.653
PM7_LUMO_Energy_ev	0.953
PM7_COSMO_Area_square_ang	431.47
PM7_COSMO_Volue_cubic_ang	524
PM7_Electron_Affinity_ev	-0.953
PM7_Ionization_Energy_ev	9.653
PM7_Energy_Gap_ev	10.606
PM7_Global_Hardness_ev	5.303
PM7_Global_Softness_ev	0.18857250612860646
PM7_Chemical_Potential_ev	-4.35
PM7_Electronigativity_ev	4.35
PM7_Back_Donation_Energy_ev	-1.32575
PM7_Electrophilicity_ev	1.7841316236092777
OPENEYE_Name	[(2~{R})-2,3-dihydroxypropyl] (~{Z})-octadec-9-enoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(CO)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](CO)O
InChI	1/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3
InChI_3D	1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m1/s1
AuxInfo	1/0/N:4,8,12,16,18,14,10,6,2,1,5,9,13,17,15,11,7,19,20,21,3,23,24,22,25/rA:65cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;;s19s20;d3;s19;s21;s3s20;s1;s2;s4;s4;s4;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;s20;s20;s21;s23;s24;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-.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;-6.5,9.5263,0;-5.5,7.7942,0;-6,8.6603,0;-3.5,7.7942,0;-7,10.3923,0;-5.134,9.1603,0;-5,6.9282,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.433,8.4103,0;-7.5,10.3923,0;-5.134,9.6603,0;
Duplicates	DB13171_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13171_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13171_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13171_s0.sdf